Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22120.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= 22122. 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 6-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=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01046 SCF Done: E(RAPFD) = -1794.26243052 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01065 -24.77557 -24.76627 -19.19630 -14.47462 Alpha occ. eigenvalues -- -14.41163 -14.37990 -14.37888 -14.37429 -10.31530 Alpha occ. eigenvalues -- -10.31178 -10.29981 -10.28978 -10.28767 -10.27019 Alpha occ. eigenvalues -- -10.26714 -10.26494 -10.26396 -10.26324 -10.25500 Alpha occ. eigenvalues -- -10.24927 -10.24300 -10.24233 -10.24149 -10.23727 Alpha occ. eigenvalues -- -10.23450 -10.23364 -10.23266 -10.23040 -10.22716 Alpha occ. eigenvalues -- -10.20275 -8.02697 -5.97340 -5.96977 -5.96711 Alpha occ. eigenvalues -- -1.25942 -1.25530 -1.12186 -1.06061 -1.00071 Alpha occ. eigenvalues -- -0.94051 -0.93416 -0.89967 -0.89861 -0.87616 Alpha occ. eigenvalues -- -0.84589 -0.82761 -0.81782 -0.79036 -0.78370 Alpha occ. eigenvalues -- -0.78242 -0.76333 -0.74644 -0.69012 -0.67401 Alpha occ. eigenvalues -- -0.65626 -0.65544 -0.65313 -0.64197 -0.62288 Alpha occ. eigenvalues -- -0.61571 -0.60389 -0.58146 -0.57409 -0.56177 Alpha occ. eigenvalues -- -0.55592 -0.55203 -0.53397 -0.53167 -0.51235 Alpha occ. eigenvalues -- -0.50914 -0.49801 -0.49150 -0.48796 -0.48119 Alpha occ. eigenvalues -- -0.47776 -0.46946 -0.46210 -0.45914 -0.45341 Alpha occ. eigenvalues -- -0.44858 -0.44654 -0.44467 -0.44273 -0.43548 Alpha occ. eigenvalues -- -0.42549 -0.41662 -0.41354 -0.40317 -0.40120 Alpha occ. eigenvalues -- -0.38823 -0.38605 -0.38191 -0.37811 -0.37457 Alpha occ. eigenvalues -- -0.37210 -0.37053 -0.36856 -0.36456 -0.35777 Alpha occ. eigenvalues -- -0.34733 -0.33841 -0.31636 -0.30892 -0.30534 Alpha occ. eigenvalues -- -0.30200 -0.29365 -0.28660 -0.28253 -0.28108 Alpha occ. eigenvalues -- -0.27276 -0.25916 -0.23870 Alpha virt. eigenvalues -- -0.06588 -0.03108 -0.01698 -0.01550 -0.00649 Alpha virt. eigenvalues -- -0.00339 0.01409 0.03100 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08274 0.08974 0.10243 0.10665 0.10935 Alpha virt. eigenvalues -- 0.12639 0.13022 0.13348 0.13943 0.14629 Alpha virt. eigenvalues -- 0.14989 0.15393 0.15645 0.15889 0.16895 Alpha virt. eigenvalues -- 0.17396 0.17584 0.17647 0.18134 0.18553 Alpha virt. eigenvalues -- 0.19003 0.19924 0.20419 0.20888 0.21385 Alpha virt. eigenvalues -- 0.21844 0.22263 0.22498 0.23695 0.24572 Alpha virt. eigenvalues -- 0.25287 0.25442 0.26142 0.27166 0.27490 Alpha virt. eigenvalues -- 0.29067 0.30179 0.30449 0.30675 0.32403 Alpha virt. eigenvalues -- 0.33030 0.33688 0.34476 0.35513 0.36871 Alpha virt. eigenvalues -- 0.37992 0.38276 0.39095 0.40052 0.40465 Alpha virt. eigenvalues -- 0.43656 0.43815 0.44296 0.45470 0.48389 Alpha virt. eigenvalues -- 0.48842 0.50109 0.50394 0.51066 0.51935 Alpha virt. eigenvalues -- 0.52008 0.52258 0.52705 0.53469 0.54181 Alpha virt. eigenvalues -- 0.54317 0.54626 0.55060 0.55453 0.56290 Alpha virt. eigenvalues -- 0.56718 0.57572 0.57838 0.58468 0.58501 Alpha virt. eigenvalues -- 0.58720 0.59269 0.59517 0.59904 0.60343 Alpha virt. eigenvalues -- 0.61331 0.61392 0.62206 0.62309 0.63427 Alpha virt. eigenvalues -- 0.63831 0.64666 0.65349 0.65687 0.65807 Alpha virt. eigenvalues -- 0.66008 0.66511 0.66712 0.67314 0.68100 Alpha virt. eigenvalues -- 0.68930 0.70266 0.71220 0.71961 0.72797 Alpha virt. eigenvalues -- 0.72978 0.73989 0.74789 0.75274 0.76304 Alpha virt. eigenvalues -- 0.76913 0.77438 0.78443 0.78779 0.79159 Alpha virt. eigenvalues -- 0.79387 0.79811 0.80194 0.80993 0.81407 Alpha virt. eigenvalues -- 0.81994 0.82744 0.82846 0.83340 0.83904 Alpha virt. eigenvalues -- 0.84184 0.84541 0.84825 0.85984 0.86464 Alpha virt. eigenvalues -- 0.87115 0.87237 0.88301 0.88552 0.88715 Alpha virt. eigenvalues -- 0.89042 0.89713 0.90620 0.90731 0.91480 Alpha virt. eigenvalues -- 0.92351 0.93549 0.93836 0.95230 0.95788 Alpha virt. eigenvalues -- 0.95946 0.96992 0.98377 0.98571 0.99226 Alpha virt. eigenvalues -- 1.00079 1.00203 1.00992 1.02162 1.02638 Alpha virt. eigenvalues -- 1.04286 1.04734 1.05551 1.07556 1.09085 Alpha virt. eigenvalues -- 1.10041 1.11739 1.12583 1.13275 1.14120 Alpha virt. eigenvalues -- 1.15433 1.15919 1.16965 1.17113 1.18111 Alpha virt. eigenvalues -- 1.19284 1.19822 1.21284 1.21929 1.22331 Alpha virt. eigenvalues -- 1.23256 1.23510 1.24242 1.25608 1.27047 Alpha virt. eigenvalues -- 1.28046 1.28854 1.29514 1.30956 1.31507 Alpha virt. eigenvalues -- 1.32062 1.32634 1.34540 1.35377 1.36113 Alpha virt. eigenvalues -- 1.36874 1.36946 1.37337 1.37874 1.38327 Alpha virt. eigenvalues -- 1.38618 1.39171 1.39709 1.40042 1.41657 Alpha virt. eigenvalues -- 1.43075 1.43284 1.43673 1.44763 1.45603 Alpha virt. eigenvalues -- 1.46128 1.47731 1.48645 1.49374 1.50255 Alpha virt. eigenvalues -- 1.51749 1.51987 1.52209 1.53551 1.54291 Alpha virt. eigenvalues -- 1.57466 1.59587 1.61065 1.62736 1.63013 Alpha virt. eigenvalues -- 1.64644 1.66058 1.67623 1.68717 1.70474 Alpha virt. eigenvalues -- 1.72231 1.73211 1.74955 1.75043 1.75386 Alpha virt. eigenvalues -- 1.76555 1.77075 1.77268 1.78707 1.79683 Alpha virt. eigenvalues -- 1.80340 1.80714 1.81011 1.81479 1.81986 Alpha virt. eigenvalues -- 1.82453 1.83166 1.84988 1.85752 1.86300 Alpha virt. eigenvalues -- 1.87518 1.88543 1.89145 1.90219 1.91486 Alpha virt. eigenvalues -- 1.91703 1.92513 1.92935 1.93216 1.93273 Alpha virt. eigenvalues -- 1.93544 1.94159 1.95493 1.95959 1.96595 Alpha virt. eigenvalues -- 1.96880 1.97810 1.98152 1.98907 2.00245 Alpha virt. eigenvalues -- 2.00959 2.01510 2.02594 2.04124 2.05174 Alpha virt. eigenvalues -- 2.05564 2.06228 2.06532 2.06873 2.08332 Alpha virt. eigenvalues -- 2.09172 2.09820 2.10752 2.11143 2.11985 Alpha virt. eigenvalues -- 2.12441 2.12988 2.15034 2.15396 2.16204 Alpha virt. eigenvalues -- 2.18226 2.18990 2.21007 2.22128 2.22878 Alpha virt. eigenvalues -- 2.24126 2.24709 2.24950 2.25788 2.26295 Alpha virt. eigenvalues -- 2.27248 2.27758 2.28271 2.28980 2.29511 Alpha virt. eigenvalues -- 2.30097 2.31112 2.31570 2.33101 2.33186 Alpha virt. eigenvalues -- 2.35385 2.35540 2.35720 2.37334 2.37963 Alpha virt. eigenvalues -- 2.39336 2.39867 2.40153 2.41083 2.41574 Alpha virt. eigenvalues -- 2.42360 2.44250 2.45386 2.46045 2.46885 Alpha virt. eigenvalues -- 2.47931 2.49027 2.49309 2.50315 2.50517 Alpha virt. eigenvalues -- 2.50959 2.52574 2.53944 2.54268 2.55732 Alpha virt. eigenvalues -- 2.56757 2.57161 2.58124 2.58543 2.58640 Alpha virt. eigenvalues -- 2.58925 2.59575 2.60241 2.61265 2.61574 Alpha virt. eigenvalues -- 2.62143 2.64400 2.64752 2.66066 2.66283 Alpha virt. eigenvalues -- 2.67153 2.68971 2.69522 2.69853 2.70120 Alpha virt. eigenvalues -- 2.72168 2.73260 2.74992 2.75869 2.76336 Alpha virt. eigenvalues -- 2.77647 2.78802 2.79682 2.80505 2.82355 Alpha virt. eigenvalues -- 2.83448 2.83604 2.84515 2.87163 2.89066 Alpha virt. eigenvalues -- 2.89994 2.91618 2.91850 2.94213 2.95112 Alpha virt. eigenvalues -- 2.98021 2.98492 3.02475 3.05165 3.05421 Alpha virt. eigenvalues -- 3.05869 3.07125 3.09168 3.11154 3.13231 Alpha virt. eigenvalues -- 3.14383 3.18590 3.19696 3.20004 3.20439 Alpha virt. eigenvalues -- 3.24614 3.25992 3.26915 3.31143 3.32612 Alpha virt. eigenvalues -- 3.36155 3.36602 3.39540 3.40802 3.46700 Alpha virt. eigenvalues -- 3.47491 3.48141 3.48662 3.51008 3.52679 Alpha virt. eigenvalues -- 3.54716 3.56606 3.58041 3.78878 3.82173 Alpha virt. eigenvalues -- 3.84464 3.97644 4.04086 4.06521 4.09485 Alpha virt. eigenvalues -- 4.10258 4.11145 4.14988 4.16421 4.16799 Alpha virt. eigenvalues -- 4.19155 4.19637 4.24886 4.29146 4.33083 Alpha virt. eigenvalues -- 4.37441 4.38549 4.43000 4.43548 4.45045 Alpha virt. eigenvalues -- 4.45619 4.49996 4.53874 4.61982 4.64863 Alpha virt. eigenvalues -- 4.65657 4.77641 4.87983 4.91820 5.33270 Alpha virt. eigenvalues -- 5.73229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339315 -0.000065 -0.000000 0.000003 0.000039 -0.082955 2 F -0.000065 9.108675 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082526 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.226967 -0.005544 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005544 6.764067 0.000012 6 N -0.082955 -0.000000 -0.000000 0.003613 0.000012 6.897045 7 N -0.000002 -0.000006 -0.000000 -0.016928 0.257926 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076054 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002795 -0.000071 0.000000 0.222837 -0.040769 -0.004015 11 C -0.064106 -0.005507 -0.000000 -0.063056 0.003882 -0.065017 12 C 0.002955 -0.001822 -0.000000 -0.044331 0.232903 -0.003893 13 C -0.000244 -0.057779 0.000014 -0.055077 -0.012601 0.000050 14 C 0.003520 0.000088 -0.000000 -0.003631 -0.000092 -0.006737 15 C 0.294008 -0.000042 0.000000 -0.004171 0.000407 0.442521 16 C -0.000060 0.268091 0.003337 0.003192 -0.000751 -0.000002 17 C 0.000004 0.003033 0.003232 -0.007855 0.000796 0.000003 18 C -0.088732 -0.000000 -0.000000 0.000341 -0.000006 0.429069 19 C -0.000001 -0.037516 -0.037213 -0.000052 -0.000055 0.000000 20 C -0.000000 -0.000035 -0.041047 0.000934 0.000007 0.000000 21 C -0.000002 0.000432 0.000000 -0.000221 0.381981 -0.000000 22 C 0.317248 0.000000 0.000000 -0.000013 -0.000001 -0.109469 23 C -0.000000 0.002553 0.287730 -0.000015 0.000026 0.000000 24 C 0.003172 -0.000000 -0.000000 0.000030 -0.000000 -0.069291 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109865 -0.000000 26 C 0.000237 0.000000 0.000000 0.000000 0.000000 0.004684 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008431 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 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 -0.001012 0.012202 0.000000 0.003104 0.000004 0.003738 33 H -0.002093 0.000183 0.000000 -0.000404 -0.035681 0.002061 34 H 0.001686 0.011125 0.000000 0.003478 -0.032543 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007629 -0.000002 0.007901 36 H -0.000167 0.000006 0.000000 -0.000407 -0.000001 0.000268 37 H 0.000888 -0.000000 0.000000 0.000209 0.000001 -0.000252 38 H 0.000012 0.000002 0.000000 0.286990 -0.008396 0.000021 39 H 0.000000 -0.000019 -0.000021 0.020716 0.000046 -0.000000 40 H 0.000000 -0.000528 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000922 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001717 -0.000000 0.000001 -0.041354 0.000000 43 H -0.028635 0.000000 -0.000000 -0.000000 0.000000 0.003910 44 H 0.000000 -0.000000 0.000000 0.000005 0.005045 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000124 -0.000000 -0.000000 0.000682 -0.000000 0.017165 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 -0.002795 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3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000682 -0.000000 -0.000000 5 N 0.000000 0.005045 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003910 -0.000000 0.000010 0.017165 0.000001 -0.000003 7 N 0.000000 -0.047171 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040283 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000546 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 0.002393 -0.000000 -0.000001 -0.000451 -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 -0.006079 0.000000 -0.009940 -0.011201 -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 0.006023 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364142 -0.000000 0.004583 0.000679 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005404 0.000000 -0.034364 -0.040989 0.002596 0.002867 25 C 0.000000 0.404377 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002429 -0.000000 0.374414 0.004627 -0.027206 0.000458 27 C -0.000177 0.000000 0.004562 0.375066 0.000518 -0.027797 28 C 0.000065 -0.000000 -0.031876 0.000387 0.379754 0.003901 29 C 0.000002 -0.000000 0.000470 -0.033666 0.003831 0.380480 30 C 0.000000 0.000000 0.003357 0.003568 -0.039694 -0.040631 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005320 -0.005498 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 0.000187 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 0.461883 -0.000000 0.002032 -0.000010 -0.000001 0.000000 44 H -0.000000 0.497136 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002032 -0.000000 0.530219 -0.000129 -0.004114 0.000015 46 H -0.000010 -0.000000 -0.000129 0.521184 0.000014 -0.004152 47 H -0.000001 0.000000 -0.004114 0.000014 0.516051 -0.000132 48 H 0.000000 0.000000 0.000015 -0.004152 -0.000132 0.518266 Mulliken charges: 1 1 S 0.307310 2 F -0.303568 3 F -0.296069 4 O -0.579101 5 N -0.282250 6 N -0.462894 7 N -0.327187 8 N -0.512947 9 N -0.540314 10 C 0.218097 11 C -0.149481 12 C -0.122542 13 C -0.010788 14 C -0.382046 15 C 0.034396 16 C 0.340613 17 C -0.150347 18 C 0.253965 19 C -0.241995 20 C -0.192978 21 C 0.273022 22 C -0.391083 23 C 0.361388 24 C 0.053248 25 C 0.206721 26 C -0.157026 27 C -0.146351 28 C -0.118761 29 C -0.113694 30 C 0.039177 31 C 0.281143 32 H 0.164606 33 H 0.198632 34 H 0.186293 35 H 0.161803 36 H 0.144306 37 H 0.146018 38 H 0.349517 39 H 0.163149 40 H 0.180434 41 H 0.166469 42 H 0.199227 43 H 0.203490 44 H 0.175109 45 H 0.161003 46 H 0.167118 47 H 0.173314 48 H 0.171852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307310 2 F -0.303568 3 F -0.296069 4 O -0.229584 5 N -0.282250 6 N -0.462894 7 N -0.327187 8 N -0.512947 9 N -0.540314 10 C 0.218097 11 C 0.015125 12 C 0.262383 13 C -0.010788 14 C 0.070081 15 C 0.034396 16 C 0.340613 17 C 0.012803 18 C 0.253965 19 C -0.061561 20 C -0.026509 21 C 0.472250 22 C -0.187593 23 C 0.361388 24 C 0.053248 25 C 0.381830 26 C 0.003977 27 C 0.020767 28 C 0.054553 29 C 0.058159 30 C 0.039177 31 C 0.281143 Electronic spatial extent (au): = 17106.1389 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1766 Y= -3.3756 Z= 5.4853 Tot= 8.2632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7405 YY= -189.5350 ZZ= -165.3562 XY= -5.1033 XZ= 26.6018 YZ= -5.8237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8633 YY= 12.3422 ZZ= 36.5210 XY= -5.1033 XZ= 26.6018 YZ= -5.8237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -594.8315 YYY= 13.0486 ZZZ= -37.3354 XYY= 7.3480 XXY= -154.6889 XXZ= 230.4870 XZZ= -31.9514 YZZ= 13.7477 YYZ= -33.5756 XYZ= 22.8841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25072.5745 YYYY= -2756.5486 ZZZZ= -1952.8094 XXXY= -680.8525 XXXZ= 1696.0193 YYYX= 369.4690 YYYZ= 96.7142 ZZZX= 68.9538 ZZZY= 174.4076 XXYY= -3817.6895 XXZZ= -3363.1323 YYZZ= -782.8608 XXYZ= 116.7005 YYXZ= 60.7241 ZZXY= -34.2302 N-N= 3.115584550368D+03 E-N=-1.043130021681D+04 KE= 1.781317238950D+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 0.001173162 0.000566257 -0.001339164 2 9 -0.000395553 0.000074163 -0.001877380 3 9 -0.002316507 -0.000185795 -0.000641860 4 8 0.001322473 0.001329137 -0.001705402 5 7 -0.002059935 0.000797411 0.000689810 6 7 0.000884838 0.000382267 -0.001947155 7 7 -0.000966935 0.001256045 0.000347090 8 7 -0.000390808 0.001147695 -0.001134899 9 7 0.001357122 0.000478456 -0.000668045 10 6 -0.001287360 -0.000793255 0.002034814 11 6 -0.000504383 -0.000003940 0.000521576 12 6 0.000273826 -0.001187754 0.000842291 13 6 0.000323317 0.000148661 -0.000547747 14 6 -0.000183893 -0.000003668 0.000422292 15 6 -0.001767069 -0.000730666 0.002370033 16 6 0.000434242 -0.000399109 0.002268619 17 6 0.000622417 0.000005342 0.000236900 18 6 0.000256677 -0.000080742 0.000674002 19 6 -0.000824832 -0.000019549 -0.000069292 20 6 -0.001008366 0.000139392 -0.000899115 21 6 0.001882990 -0.004170021 0.002792516 22 6 -0.000119670 -0.000225825 0.000141743 23 6 0.003409510 0.000178055 0.001116490 24 6 -0.000756309 -0.000039406 0.000294777 25 6 0.001284438 0.001449229 -0.002968070 26 6 0.000580718 -0.000523909 0.001211697 27 6 0.000445178 0.000116100 -0.000288449 28 6 0.001278420 -0.000113243 0.000797872 29 6 -0.000301801 0.000704242 -0.002149354 30 6 -0.000170333 -0.000071045 0.000125333 31 6 -0.002381983 -0.000762883 0.000966277 32 1 0.000420681 -0.000010827 -0.000467788 33 1 -0.000361516 0.000339615 0.000408424 34 1 0.000256222 0.000340403 -0.000242884 35 1 -0.000136555 -0.000463449 -0.000407539 36 1 0.000124713 -0.000073589 -0.000049602 37 1 -0.000148922 0.000090299 0.000026475 38 1 -0.000615980 -0.000192234 -0.000415672 39 1 -0.000605715 0.000165088 -0.000391693 40 1 0.000094051 -0.000038147 0.000272260 41 1 0.000304339 0.000041169 -0.000257687 42 1 0.000325920 -0.000062264 0.000135046 43 1 -0.000011662 -0.000150162 0.000347025 44 1 0.000098315 0.000097556 -0.000314674 45 1 0.000232626 0.000311556 -0.000283086 46 1 0.000765165 0.000410210 -0.000431734 47 1 -0.000377439 -0.000226685 0.000494675 48 1 -0.000457833 -0.000040180 -0.000039749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170021 RMS 0.000995114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666329 RMS 0.000629001 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=-5.70216811D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07122007 RMS(Int)= 0.00117781 Iteration 2 RMS(Cart)= 0.00225031 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00093 0.00000 -0.00303 -0.00303 3.30823 R2 3.24101 -0.00101 0.00000 -0.00338 -0.00338 3.23763 R3 2.56331 -0.00191 0.00000 -0.00355 -0.00355 2.55976 R4 2.53085 0.00241 0.00000 0.00419 0.00419 2.53504 R5 2.65583 0.00242 0.00000 0.00541 0.00541 2.66124 R6 1.84507 -0.00005 0.00000 -0.00009 -0.00009 1.84498 R7 2.55118 0.00169 0.00000 0.00271 0.00271 2.55390 R8 2.72685 0.00043 0.00000 0.00111 0.00111 2.72796 R9 2.53853 -0.00220 0.00000 -0.00404 -0.00404 2.53449 R10 2.44670 0.00245 0.00000 0.00378 0.00378 2.45048 R11 2.59736 0.00151 0.00000 0.00320 0.00320 2.60056 R12 2.50224 -0.00085 0.00000 -0.00144 -0.00144 2.50080 R13 2.49533 0.00367 0.00000 0.00615 0.00615 2.50148 R14 2.55548 0.00154 0.00000 0.00313 0.00313 2.55861 R15 2.19739 0.00159 0.00000 0.00126 0.00126 2.19865 R16 2.94261 0.00057 0.00000 0.00209 0.00209 2.94470 R17 2.92779 0.00044 0.00000 0.00158 0.00158 2.92938 R18 2.89442 0.00013 0.00000 0.00043 0.00043 2.89485 R19 2.89041 0.00026 0.00000 0.00089 0.00089 2.89131 R20 2.83781 0.00069 0.00000 0.00215 0.00215 2.83997 R21 2.07090 -0.00058 0.00000 -0.00168 -0.00168 2.06921 R22 2.06515 -0.00024 0.00000 -0.00068 -0.00068 2.06447 R23 2.05822 -0.00042 0.00000 -0.00121 -0.00121 2.05701 R24 2.63488 0.00041 0.00000 0.00088 0.00088 2.63576 R25 2.63731 0.00066 0.00000 0.00145 0.00145 2.63876 R26 2.06135 0.00002 0.00000 0.00005 0.00005 2.06140 R27 2.06607 -0.00008 0.00000 -0.00024 -0.00024 2.06583 R28 2.06586 -0.00012 0.00000 -0.00035 -0.00035 2.06550 R29 2.61794 0.00016 0.00000 0.00032 0.00032 2.61825 R30 2.62914 0.00027 0.00000 0.00060 0.00060 2.62975 R31 2.04954 -0.00010 0.00000 -0.00028 -0.00028 2.04927 R32 2.59475 -0.00003 0.00000 -0.00017 -0.00018 2.59458 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00007 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00040 0.00040 2.04834 R36 2.62319 0.00018 0.00000 0.00037 0.00037 2.62356 R37 2.04950 0.00015 0.00000 0.00042 0.00042 2.04993 R38 2.04260 0.00001 0.00000 0.00002 0.00002 2.04263 R39 2.04270 0.00026 0.00000 0.00072 0.00072 2.04342 R40 2.64961 0.00111 0.00000 0.00246 0.00246 2.65207 R41 2.65058 0.00147 0.00000 0.00324 0.00324 2.65382 R42 2.04269 0.00029 0.00000 0.00081 0.00081 2.04349 R43 2.61879 -0.00026 0.00000 -0.00052 -0.00052 2.61827 R44 2.05218 -0.00038 0.00000 -0.00107 -0.00107 2.05111 R45 2.61991 -0.00046 0.00000 -0.00098 -0.00098 2.61893 R46 2.05076 -0.00042 0.00000 -0.00118 -0.00118 2.04958 R47 2.65004 0.00113 0.00000 0.00252 0.00252 2.65256 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05098 R49 2.64876 0.00076 0.00000 0.00167 0.00167 2.65043 R50 2.05131 0.00001 0.00000 0.00004 0.00004 2.05136 R51 2.70200 -0.00109 0.00000 -0.00266 -0.00266 2.69934 A1 1.55854 0.00107 0.00000 0.00318 0.00318 1.56172 A2 1.86284 -0.00006 0.00000 -0.00040 -0.00040 1.86244 A3 2.08935 0.00003 0.00000 0.00075 0.00075 2.09009 A4 1.91052 0.00064 0.00000 0.00210 0.00209 1.91261 A5 2.27037 -0.00066 0.00000 -0.00201 -0.00201 2.26836 A6 1.95850 -0.00076 0.00000 -0.00171 -0.00170 1.95679 A7 1.78835 0.00153 0.00000 0.00514 0.00514 1.79350 A8 1.78799 0.00126 0.00000 0.00714 0.00714 1.79513 A9 1.87845 0.00061 0.00000 0.00591 0.00591 1.88436 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00051 0.00000 -0.00464 -0.00464 1.93309 A12 1.92295 -0.00039 0.00000 -0.00127 -0.00127 1.92168 A13 1.90533 -0.00008 0.00000 -0.00126 -0.00125 1.90407 A14 1.91929 0.00032 0.00000 0.00015 0.00015 1.91944 A15 1.93723 0.00030 0.00000 0.00415 0.00412 1.94135 A16 1.94249 0.00018 0.00000 0.00495 0.00492 1.94741 A17 1.85767 -0.00011 0.00000 -0.00261 -0.00260 1.85507 A18 1.92405 0.00002 0.00000 0.00305 0.00301 1.92706 A19 1.91431 -0.00038 0.00000 -0.00769 -0.00768 1.90662 A20 1.88616 -0.00004 0.00000 -0.00248 -0.00248 1.88368 A21 1.91935 -0.00040 0.00000 -0.00169 -0.00169 1.91766 A22 1.90372 -0.00030 0.00000 -0.00395 -0.00395 1.89977 A23 1.88482 0.00017 0.00000 0.00054 0.00054 1.88537 A24 1.89269 0.00059 0.00000 0.00471 0.00471 1.89740 A25 1.95476 0.00017 0.00000 0.00198 0.00198 1.95674 A26 1.90801 -0.00024 0.00000 -0.00182 -0.00183 1.90618 A27 2.14643 -0.00053 0.00000 -0.00218 -0.00218 2.14425 A28 2.10262 0.00049 0.00000 0.00188 0.00188 2.10450 A29 2.03412 0.00004 0.00000 0.00030 0.00030 2.03442 A30 1.91479 0.00095 0.00000 0.00677 0.00677 1.92156 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00026 0.00000 -0.00201 -0.00201 1.92269 A33 1.90091 -0.00042 0.00000 -0.00181 -0.00182 1.89909 A34 1.89792 -0.00026 0.00000 -0.00073 -0.00073 1.89719 A35 1.89592 -0.00006 0.00000 -0.00201 -0.00202 1.89390 A36 1.98406 -0.00048 0.00000 -0.00129 -0.00130 1.98276 A37 2.12271 -0.00018 0.00000 -0.00095 -0.00096 2.12175 A38 2.17619 0.00066 0.00000 0.00243 0.00241 2.17860 A39 2.08204 -0.00014 0.00000 -0.00055 -0.00055 2.08149 A40 2.04519 0.00016 0.00000 0.00061 0.00061 2.04580 A41 2.15592 -0.00002 0.00000 -0.00003 -0.00003 2.15589 A42 2.13173 0.00003 0.00000 0.00032 0.00032 2.13205 A43 2.05084 0.00071 0.00000 0.00438 0.00438 2.05522 A44 2.10059 -0.00074 0.00000 -0.00468 -0.00468 2.09591 A45 2.00078 0.00022 0.00000 0.00100 0.00099 2.00177 A46 2.07047 0.00122 0.00000 0.00483 0.00483 2.07530 A47 2.21180 -0.00143 0.00000 -0.00575 -0.00575 2.20605 A48 2.05019 -0.00029 0.00000 -0.00135 -0.00135 2.04883 A49 2.11262 -0.00012 0.00000 -0.00094 -0.00094 2.11168 A50 2.12038 0.00040 0.00000 0.00229 0.00229 2.12267 A51 2.06878 -0.00046 0.00000 -0.00201 -0.00201 2.06677 A52 2.12448 -0.00015 0.00000 -0.00135 -0.00135 2.12313 A53 2.08992 0.00061 0.00000 0.00336 0.00336 2.09328 A54 1.92990 -0.00140 0.00000 -0.00584 -0.00585 1.92405 A55 2.13975 0.00041 0.00000 0.00111 0.00112 2.14087 A56 2.21353 0.00099 0.00000 0.00472 0.00473 2.21825 A57 1.92289 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2.08919 A76 2.10484 -0.00042 0.00000 -0.00312 -0.00312 2.10173 A77 2.08693 0.00094 0.00000 0.00532 0.00532 2.09226 A78 2.09317 -0.00098 0.00000 -0.00438 -0.00438 2.08879 A79 2.10344 0.00002 0.00000 -0.00075 -0.00075 2.10268 A80 2.08658 0.00096 0.00000 0.00513 0.00513 2.09171 A81 2.09147 0.00117 0.00000 0.00479 0.00479 2.09626 A82 2.09394 -0.00033 0.00000 -0.00136 -0.00136 2.09258 A83 2.09777 -0.00084 0.00000 -0.00343 -0.00343 2.09435 A84 3.14037 0.00004 0.00000 0.00256 0.00256 3.14294 A85 3.14083 -0.00000 0.00000 -0.00009 -0.00009 3.14074 D1 0.00546 -0.00006 0.00000 -0.00240 -0.00240 0.00306 D2 -3.11451 -0.00020 0.00000 -0.01185 -0.01184 -3.12635 D3 -0.00536 0.00008 0.00000 0.00438 0.00438 -0.00098 D4 3.12376 0.00007 0.00000 0.00330 0.00330 3.12706 D5 -2.82887 -0.00042 0.00000 -0.02793 -0.02793 -2.85680 D6 -0.74496 -0.00052 0.00000 -0.02540 -0.02540 -0.77035 D7 1.37007 -0.00041 0.00000 -0.02736 -0.02736 1.34272 D8 3.00285 -0.00009 0.00000 -0.00146 -0.00148 3.00137 D9 0.01654 -0.00010 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-0.00481 -3.13037 D28 -0.00963 0.00002 0.00000 0.00016 0.00017 -0.00946 D29 3.14020 0.00000 0.00000 0.00035 0.00034 3.14055 D30 -0.89789 -0.00023 0.00000 -0.05850 -0.05850 -0.95640 D31 1.25204 0.00013 0.00000 -0.04807 -0.04806 1.20399 D32 -2.98001 0.00012 0.00000 -0.04994 -0.04994 -3.02995 D33 -2.96697 -0.00043 0.00000 -0.06271 -0.06272 -3.02969 D34 -0.81703 -0.00006 0.00000 -0.05228 -0.05227 -0.86930 D35 1.23410 -0.00007 0.00000 -0.05416 -0.05416 1.17994 D36 1.20687 -0.00053 0.00000 -0.06131 -0.06132 1.14556 D37 -2.92637 -0.00016 0.00000 -0.05088 -0.05087 -2.97725 D38 -0.87524 -0.00017 0.00000 -0.05275 -0.05276 -0.92800 D39 1.24686 -0.00049 0.00000 -0.03182 -0.03182 1.21504 D40 -0.83342 -0.00024 0.00000 -0.02887 -0.02886 -0.86228 D41 -2.94045 -0.00044 0.00000 -0.03098 -0.03099 -2.97144 D42 -2.98037 0.00005 0.00000 -0.02467 -0.02468 -3.00505 D43 1.22253 0.00030 0.00000 -0.02172 -0.02172 1.20081 D44 -0.88450 0.00010 0.00000 -0.02384 -0.02384 -0.90834 D45 -0.87941 -0.00009 0.00000 -0.02694 -0.02694 -0.90636 D46 -2.95970 0.00016 0.00000 -0.02399 -0.02399 -2.98368 D47 1.21646 -0.00004 0.00000 -0.02611 -0.02611 1.19035 D48 -3.03477 -0.00009 0.00000 -0.05958 -0.05958 -3.09435 D49 0.10266 -0.00010 0.00000 -0.06008 -0.06008 0.04259 D50 1.18033 -0.00049 0.00000 -0.06326 -0.06326 1.11707 D51 -1.96542 -0.00050 0.00000 -0.06376 -0.06376 -2.02918 D52 -0.93125 -0.00015 0.00000 -0.06100 -0.06100 -0.99225 D53 2.20618 -0.00016 0.00000 -0.06150 -0.06150 2.14469 D54 1.11611 0.00022 0.00000 0.00846 0.00846 1.12457 D55 -0.98037 0.00011 0.00000 0.00656 0.00656 -0.97381 D56 -3.07704 0.00034 0.00000 0.01057 0.01057 -3.06647 D57 -1.04439 -0.00023 0.00000 -0.00294 -0.00294 -1.04734 D58 -3.14088 -0.00034 0.00000 -0.00484 -0.00484 3.13746 D59 1.04564 -0.00011 0.00000 -0.00083 -0.00083 1.04481 D60 -3.11923 0.00004 0.00000 0.00300 0.00300 -3.11623 D61 1.06746 -0.00007 0.00000 0.00111 0.00110 1.06857 D62 -1.02920 0.00016 0.00000 0.00511 0.00511 -1.02409 D63 1.88995 -0.00012 0.00000 0.00165 0.00165 1.89159 D64 -1.22756 -0.00025 0.00000 -0.00883 -0.00884 -1.23639 D65 -2.23578 0.00040 0.00000 0.01261 0.01262 -2.22316 D66 0.92990 0.00027 0.00000 0.00214 0.00214 0.93204 D67 -0.14384 -0.00007 0.00000 0.00352 0.00353 -0.14031 D68 3.02185 -0.00020 0.00000 -0.00695 -0.00695 3.01489 D69 -0.00090 -0.00013 0.00000 -0.00575 -0.00575 -0.00664 D70 3.13232 -0.00003 0.00000 -0.00139 -0.00139 3.13093 D71 -3.13848 -0.00012 0.00000 -0.00527 -0.00527 3.13943 D72 -0.00526 -0.00002 0.00000 -0.00091 -0.00092 -0.00618 D73 -3.13499 0.00003 0.00000 0.00157 0.00157 -3.13342 D74 0.01421 -0.00007 0.00000 -0.00309 -0.00310 0.01111 D75 0.00271 0.00002 0.00000 0.00110 0.00110 0.00380 D76 -3.13128 -0.00008 0.00000 -0.00357 -0.00358 -3.13485 D77 3.13678 0.00011 0.00000 0.00496 0.00496 -3.14145 D78 -0.00200 0.00008 0.00000 0.00358 0.00358 0.00159 D79 0.00340 0.00002 0.00000 0.00069 0.00069 0.00408 D80 -3.13538 -0.00001 0.00000 -0.00069 -0.00069 -3.13607 D81 0.00150 -0.00002 0.00000 -0.00107 -0.00107 0.00043 D82 3.14157 -0.00002 0.00000 -0.00067 -0.00067 3.14090 D83 3.13527 0.00009 0.00000 0.00376 0.00375 3.13902 D84 -0.00784 0.00009 0.00000 0.00416 0.00415 -0.00369 D85 0.00451 -0.00010 0.00000 -0.00564 -0.00565 -0.00114 D86 -3.12335 -0.00008 0.00000 -0.00443 -0.00442 -3.12777 D87 3.12730 -0.00000 0.00000 -0.00021 -0.00023 3.12708 D88 -0.00056 0.00001 0.00000 0.00100 0.00100 0.00044 D89 -2.95467 0.00002 0.00000 0.00103 0.00103 -2.95364 D90 0.19048 0.00002 0.00000 0.00116 0.00116 0.19164 D91 0.20639 -0.00007 0.00000 -0.00455 -0.00455 0.20184 D92 -2.93164 -0.00006 0.00000 -0.00443 -0.00443 -2.93607 D93 3.14147 0.00002 0.00000 0.00104 0.00104 -3.14068 D94 0.00119 -0.00001 0.00000 -0.00062 -0.00062 0.00057 D95 -0.00296 0.00006 0.00000 0.00242 0.00242 -0.00054 D96 3.13995 0.00002 0.00000 0.00076 0.00076 3.14071 D97 3.13938 -0.00002 0.00000 -0.00086 -0.00086 3.13852 D98 -0.00354 0.00002 0.00000 0.00082 0.00081 -0.00273 D99 -0.00072 -0.00003 0.00000 -0.00125 -0.00125 -0.00197 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00099 -0.00099 -3.12924 D102 0.02918 -0.00008 0.00000 -0.00386 -0.00386 0.02533 D103 0.00978 -0.00002 0.00000 -0.00111 -0.00110 0.00868 D104 -3.11597 -0.00009 0.00000 -0.00397 -0.00397 -3.11994 D105 3.12959 0.00003 0.00000 0.00156 0.00156 3.13115 D106 -0.00941 0.00006 0.00000 0.00291 0.00292 -0.00649 D107 -0.00854 0.00004 0.00000 0.00169 0.00169 -0.00685 D108 3.13564 0.00007 0.00000 0.00305 0.00305 3.13869 D109 -0.00425 -0.00001 0.00000 -0.00028 -0.00028 -0.00453 D110 -3.13874 -0.00003 0.00000 -0.00119 -0.00119 -3.13993 D111 3.12168 0.00006 0.00000 0.00259 0.00259 3.12426 D112 -0.01281 0.00004 0.00000 0.00168 0.00168 -0.01114 D113 0.00180 -0.00002 0.00000 -0.00090 -0.00090 0.00090 D114 -3.13812 0.00001 0.00000 0.00040 0.00040 -3.13772 D115 3.14074 -0.00005 0.00000 -0.00226 -0.00226 3.13848 D116 0.00082 -0.00002 0.00000 -0.00097 -0.00096 -0.00014 D117 -0.00264 0.00002 0.00000 0.00108 0.00108 -0.00156 D118 -3.14086 -0.00000 0.00000 -0.00027 -0.00028 -3.14114 D119 3.13192 0.00004 0.00000 0.00195 0.00195 3.13388 D120 -0.00630 0.00001 0.00000 0.00060 0.00060 -0.00570 D121 0.00386 -0.00001 0.00000 -0.00050 -0.00050 0.00336 D122 -3.14111 0.00002 0.00000 0.00087 0.00087 -3.14025 D123 -3.13939 -0.00004 0.00000 -0.00179 -0.00179 -3.14118 D124 -0.00117 -0.00001 0.00000 -0.00043 -0.00043 -0.00160 Item Value Threshold Converged? Maximum Force 0.003666 0.000002 NO RMS Force 0.000629 0.000001 NO Maximum Displacement 0.369748 0.000006 NO RMS Displacement 0.071317 0.000004 NO Predicted change in Energy=-3.026368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773294 -1.637768 2.647649 2 9 0 -3.567207 -1.102573 1.732871 3 9 0 -6.933547 -0.942688 -1.523449 4 8 0 -0.766817 0.280171 -1.176762 5 7 0 -2.128568 2.000630 0.767692 6 7 0 1.548019 -1.069953 0.272443 7 7 0 -1.800337 2.712192 -0.333397 8 7 0 -3.695868 3.513462 0.582329 9 7 0 8.586511 0.950954 -1.775811 10 6 0 -1.500319 -0.211882 -0.079916 11 6 0 -0.881348 -1.579659 0.337527 12 6 0 -1.394807 0.799897 1.089771 13 6 0 -2.969541 -0.421664 -0.459473 14 6 0 -0.828064 -2.547960 -0.845900 15 6 0 0.486395 -1.407703 0.936073 16 6 0 -3.933203 -0.850021 0.453372 17 6 0 -3.407868 -0.180439 -1.763134 18 6 0 2.655170 -0.967555 1.083329 19 6 0 -5.267608 -1.032502 0.128218 20 6 0 -4.736160 -0.350984 -2.141433 21 6 0 -3.264890 2.482692 1.292274 22 6 0 2.422997 -1.242088 2.408406 23 6 0 -5.646887 -0.774698 -1.183046 24 6 0 3.937261 -0.572749 0.487194 25 6 0 -2.771436 3.608581 -0.402348 26 6 0 5.141218 -0.663709 1.202584 27 6 0 3.963305 -0.087249 -0.830300 28 6 0 6.338939 -0.272166 0.626522 29 6 0 5.155592 0.305319 -1.417670 30 6 0 6.350924 0.216222 -0.689395 31 6 0 7.583462 0.620525 -1.287561 32 1 0 -1.538436 -1.990852 1.110921 33 1 0 -0.343344 1.057499 1.236601 34 1 0 -1.797971 0.397417 2.017325 35 1 0 -0.156256 -2.163716 -1.614647 36 1 0 -1.822999 -2.677467 -1.279942 37 1 0 -0.462878 -3.524442 -0.517557 38 1 0 -0.983953 1.228660 -1.256889 39 1 0 -2.673264 0.147269 -2.490418 40 1 0 -5.983333 -1.362359 0.872425 41 1 0 -5.067789 -0.160534 -3.156563 42 1 0 -3.725651 2.060087 2.174018 43 1 0 3.115298 -1.220738 3.238793 44 1 0 -2.802501 4.354110 -1.185024 45 1 0 5.147890 -1.054820 2.215048 46 1 0 3.031268 -0.020943 -1.380983 47 1 0 7.267093 -0.346272 1.184183 48 1 0 5.169809 0.683284 -2.435175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468019 0.000000 3 F 8.790710 4.686302 0.000000 4 O 4.547147 4.268504 6.296359 0.000000 5 N 5.019261 3.554029 6.082785 2.931765 0.000000 6 N 2.562073 5.319722 8.670547 3.046554 4.815707 7 N 5.867910 4.684413 6.412817 2.773834 1.351464 8 N 7.125596 4.759000 5.896960 4.704032 2.186195 9 N 9.344241 12.815641 15.637191 9.396465 11.062736 10 C 3.826497 2.889906 5.669024 1.408265 2.451192 11 C 2.842161 3.064056 6.363810 2.401073 3.815635 12 C 3.615225 2.958427 6.367351 2.408663 1.443572 13 C 5.014172 2.372175 4.137252 2.420551 2.842653 14 C 3.949390 4.030150 6.349244 2.848077 4.998466 15 C 1.750638 4.142424 7.830774 2.980525 4.299199 16 C 5.252286 1.354567 3.594228 3.736398 3.388468 17 C 6.249875 3.619084 3.615091 2.744293 3.577534 18 C 2.537271 6.257644 9.936770 4.286586 5.638608 19 C 6.573156 2.339057 2.347642 4.866539 4.411620 20 C 7.412503 4.116014 2.358076 4.133356 4.559894 21 C 5.926394 3.624865 5.755047 4.145794 1.341193 22 C 1.713278 6.029789 10.153523 5.034443 5.824423 23 C 7.525811 3.596546 1.341488 4.992782 4.887371 24 C 3.976496 7.625580 11.061375 5.062072 6.595092 25 C 7.027928 5.233295 6.268499 3.961885 2.089923 26 C 4.702741 8.735587 12.381803 6.438717 7.754845 27 C 4.967536 8.019311 10.952334 4.757004 6.635038 28 C 6.076696 10.002265 13.462200 7.351780 8.768363 29 C 6.285455 9.380580 12.153847 5.927360 7.791590 30 C 6.758928 10.294460 13.360983 7.134693 8.786864 31 C 8.183164 11.680304 14.602837 8.357947 10.022589 32 H 2.798267 2.300385 6.094733 3.314578 4.049443 33 H 3.240740 3.912223 7.419528 2.570581 2.072775 34 H 3.339265 2.336895 6.380212 3.358454 2.059410 35 H 4.394070 4.895558 6.887009 2.556777 5.187227 36 H 4.821585 3.820941 5.402449 3.142258 5.115737 37 H 3.886668 4.535056 7.038951 3.873242 5.912090 38 H 5.152644 4.587648 6.339044 0.976320 2.450512 39 H 6.439321 4.494153 4.502559 2.319029 3.787733 40 H 6.991371 2.577891 2.611368 5.840300 5.116628 41 H 8.365963 5.200553 2.599976 4.755228 5.358118 42 H 5.842856 3.197207 5.742692 4.811500 2.128841 43 H 2.451194 6.851104 11.123648 6.068004 6.631868 44 H 7.961048 6.234924 6.725782 4.554235 3.131478 45 H 4.434419 8.728556 12.647136 6.947686 8.023556 46 H 4.893103 7.376034 10.008369 3.815472 5.943691 47 H 6.780791 10.874516 14.468765 8.397035 9.693289 48 H 7.109974 9.843645 12.246071 6.081911 8.078370 6 7 8 9 10 6 N 0.000000 7 N 5.087548 0.000000 8 N 6.971518 2.252471 0.000000 9 N 7.603931 10.633396 12.766522 0.000000 10 C 3.186346 2.950334 4.374608 10.294288 0.000000 11 C 2.483114 4.440120 5.824203 10.025494 1.558268 12 C 3.581143 2.418002 3.593858 10.385619 1.550161 13 C 4.622156 3.347236 4.134988 11.711497 1.531890 14 C 3.013464 5.373748 6.856018 10.086691 2.548709 15 C 1.296737 4.879983 6.467945 8.861685 2.531650 16 C 5.488615 4.225812 4.371836 12.843520 2.571098 17 C 5.430988 3.604944 4.385094 12.047628 2.544201 18 C 1.376156 5.949722 7.788851 6.858291 4.380898 19 C 6.817256 5.124236 4.831395 14.124307 3.861245 20 C 6.770127 4.612060 4.840975 13.391127 3.839254 21 C 6.068396 2.200090 1.323727 12.337547 3.501049 22 C 2.314640 6.402372 7.961804 7.765694 4.758726 23 C 7.346583 5.260823 5.031038 14.349873 4.327550 24 C 2.449859 6.662150 8.658570 5.390583 5.478970 25 C 6.403258 1.323368 1.353961 11.745312 4.039262 26 C 3.733802 7.870269 9.794262 4.831978 6.779305 27 C 2.831141 6.426768 8.580418 4.831758 5.516321 28 C 4.869779 8.722135 10.725217 3.509815 7.871254 29 C 4.214551 7.440002 9.624995 3.509460 6.808688 30 C 5.064314 8.532271 10.650216 2.591906 7.886491 31 C 6.458940 9.661324 11.793594 1.163476 9.201434 32 H 3.328258 4.926791 5.935604 10.931696 2.141093 33 H 3.005479 2.706609 4.207047 9.424875 2.164055 34 H 4.048881 3.299103 3.920582 11.069406 2.204146 35 H 2.768028 5.302743 7.041726 9.282409 2.823395 36 H 4.044473 5.472192 6.730772 11.034909 2.761031 37 H 3.269912 6.381090 7.822664 10.173681 3.498695 38 H 3.746112 1.928779 3.994688 9.588543 1.930560 39 H 5.189823 3.463173 4.671055 11.311017 2.704683 40 H 7.560869 5.962670 5.393541 14.988159 4.725248 41 H 7.506932 5.186431 5.418462 13.768870 4.711182 42 H 6.420649 3.227880 2.155612 12.977698 3.897970 43 H 3.358323 7.238228 8.709847 7.732831 5.773694 44 H 7.104342 2.103686 2.151356 11.901264 4.874958 45 H 4.090601 8.304385 10.086973 5.636860 7.083508 46 H 2.456475 5.649059 7.848629 5.653423 4.718529 47 H 5.836334 9.688939 11.638139 3.490733 8.859092 48 H 4.849990 7.557571 9.783429 3.490022 7.130159 11 12 13 14 15 11 C 0.000000 12 C 2.547901 0.000000 13 C 2.517283 2.524313 0.000000 14 C 1.530014 3.908474 3.042431 0.000000 15 C 1.502846 2.904486 3.855297 2.490665 0.000000 16 C 3.140002 3.093653 1.394783 3.770013 4.480720 17 C 3.571260 3.626644 1.396372 3.619650 4.894607 18 C 3.665767 4.418851 5.857952 4.283984 2.217882 19 C 4.425209 4.390998 2.449412 4.791145 5.822539 20 C 4.744941 4.788512 2.440272 4.666726 6.153274 21 C 4.805779 2.523889 3.404575 5.984761 5.416104 22 C 3.914229 4.525939 6.162572 4.781757 2.438364 23 C 5.066603 5.072005 2.795778 5.145792 6.519854 24 C 4.924963 5.538792 6.973014 5.327937 3.578704 25 C 5.571147 3.465578 4.035515 6.471200 6.129269 26 C 6.152933 6.698843 8.282840 6.586274 4.721434 27 C 5.202093 5.760475 6.950806 5.386331 4.117351 28 C 7.343404 7.821429 9.372808 7.662453 5.969718 29 C 6.563421 7.031330 8.213674 6.653740 5.502359 30 C 7.522334 7.968843 9.345096 7.694352 6.298570 31 C 8.895770 9.289414 10.636624 8.999341 7.708867 32 H 1.094981 2.794522 2.641315 2.155028 2.114373 33 H 2.837672 1.092471 3.458540 4.191789 2.618396 34 H 2.751499 1.088525 2.859719 4.220666 3.105783 35 H 2.162836 4.198915 3.504817 1.090844 2.736919 36 H 2.169814 4.229769 2.660145 1.093188 3.443301 37 H 2.165287 4.706581 3.989231 1.093017 2.737653 38 H 3.230998 2.420631 2.702222 3.802114 3.731141 39 H 3.767030 3.857218 2.129837 3.656975 4.913474 40 H 5.134549 5.077121 3.426631 5.561932 6.470199 41 H 5.634613 5.696014 3.427117 5.386486 7.010995 42 H 4.970967 2.862954 3.696764 6.224951 5.594587 43 H 4.951701 5.389092 7.165260 5.830638 3.499801 44 H 6.420171 4.448452 4.833461 7.186931 6.965226 45 H 6.336580 6.892976 8.570101 6.878291 4.846632 46 H 4.548784 5.135032 6.084363 4.643982 3.710558 47 H 8.284634 8.737914 10.368026 8.631351 6.867756 48 H 7.030312 7.452049 8.448274 6.995800 6.137745 16 17 18 19 20 16 C 0.000000 17 C 2.374283 0.000000 18 C 6.619465 6.744059 0.000000 19 C 1.385519 2.786011 7.980405 0.000000 20 C 2.761665 1.391601 8.087707 2.428625 0.000000 21 C 3.501053 4.055642 6.855288 4.209810 4.688784 22 C 6.661618 7.247609 1.372991 8.024250 8.529281 23 C 2.370707 2.388064 8.608007 1.389147 1.388330 24 C 7.875420 7.692127 1.467994 9.223333 9.065710 25 C 4.686266 4.075961 7.252331 5.296417 4.750022 26 C 9.107204 9.061783 2.507385 10.470623 10.432778 27 C 8.036447 7.430550 2.479543 9.328560 8.801666 28 C 10.289839 10.035891 3.776558 11.642094 11.416024 29 C 9.351033 8.584181 3.758632 10.621800 9.939886 30 C 10.402214 9.825695 4.266436 11.714013 11.196141 31 C 11.739972 11.030733 5.694839 13.034069 12.387333 32 H 2.732906 3.877185 4.316738 3.973772 4.846897 33 H 4.139948 4.463431 3.621522 5.463058 5.717672 34 H 2.925964 4.149404 4.750364 4.201402 5.146681 35 H 4.501980 3.811616 4.076026 5.517531 4.953688 36 H 3.285863 2.996737 5.344421 4.068680 3.826382 37 H 4.487582 4.626747 4.338516 5.450892 5.564957 38 H 3.992993 2.849072 4.852133 5.037964 4.166144 39 H 3.353794 1.084425 6.512043 3.870366 2.150718 40 H 2.154328 3.869900 8.650091 1.083933 3.414917 41 H 3.846337 2.167343 8.847150 3.404415 1.084775 42 H 3.387098 4.541158 7.146405 4.015849 5.045544 43 H 7.587975 8.285723 2.218524 8.943390 9.557651 44 H 5.571877 4.611162 7.953094 6.067697 5.176067 45 H 9.252659 9.475837 2.738989 10.622522 10.824452 46 H 7.249558 6.452438 2.666526 8.495428 7.811540 47 H 11.235412 11.075603 4.654675 12.597806 12.455434 48 H 9.672619 8.647208 4.629098 10.883685 9.964147 21 22 23 24 25 21 C 0.000000 22 C 6.889977 0.000000 23 C 4.734101 8.845338 0.000000 24 C 7.864786 2.536152 9.730693 0.000000 25 C 2.093530 7.642739 5.300079 7.954963 0.000000 26 C 8.976109 3.029399 11.049288 1.403413 9.134461 27 C 7.959694 3.767681 9.641204 1.404343 7.694092 28 C 10.013291 4.410268 12.132068 2.424421 9.955788 29 C 9.109844 4.949788 10.858869 2.425663 8.647555 30 C 10.076099 5.210725 12.048779 2.798679 9.736937 31 C 11.305307 6.615128 13.304124 4.227108 10.813696 32 H 4.798554 4.235217 4.860111 5.690634 5.929917 33 H 3.251108 3.783367 6.110582 4.641433 3.884560 34 H 2.650645 4.545051 5.141049 6.014600 4.136910 35 H 6.301024 4.866919 5.680024 4.868860 6.451996 36 H 5.943280 5.804542 4.272240 6.382257 6.417484 37 H 6.871129 4.700923 5.905753 5.392888 7.498182 38 H 3.643282 5.580886 5.075614 5.523156 3.096670 39 H 4.484750 7.204212 3.376637 7.285853 4.043557 40 H 4.727645 8.546349 2.164140 9.959422 6.054054 41 H 5.479894 9.394174 2.146466 9.723056 5.202419 42 H 1.080911 6.983206 4.795523 8.276318 3.153731 43 H 7.629621 1.081332 9.824841 2.943945 8.440016 44 H 3.138951 8.457895 5.864743 8.514379 1.081370 45 H 9.172806 2.738157 11.320456 2.164138 9.555826 46 H 7.283961 4.027489 8.713076 2.148349 6.913939 47 H 10.905842 5.076069 13.136141 3.409526 10.905504 48 H 9.395525 5.891716 10.986103 3.411310 8.703628 26 27 28 29 30 26 C 0.000000 27 C 2.419174 0.000000 28 C 1.385528 2.792876 0.000000 29 C 2.793734 1.385879 2.431567 0.000000 30 C 2.411898 2.410948 1.403675 1.402547 0.000000 31 C 3.716805 3.716930 2.451419 2.451701 1.428431 32 H 6.810837 6.136872 8.077224 7.515064 8.387748 33 H 5.748403 4.912204 6.840548 6.152172 7.016439 34 H 7.066976 6.444856 8.282027 7.756269 8.588577 35 H 6.184662 4.679498 7.126595 5.860944 6.990249 36 H 7.662798 6.355527 8.719937 7.590567 8.691098 37 H 6.522926 5.612771 7.625675 6.858897 7.774959 38 H 6.866425 5.137018 7.708726 6.210670 7.426135 39 H 8.681134 6.845075 9.545210 7.903592 9.202413 40 H 11.151357 10.171568 12.372848 11.493535 12.532561 41 H 11.112119 9.326175 12.018221 10.380669 11.688279 42 H 9.326528 8.529774 10.446536 9.739400 10.636557 43 H 2.925882 4.308298 4.256244 5.307947 5.288175 44 H 9.694424 8.101088 10.404328 8.931857 10.057482 45 H 1.085401 3.407870 2.134141 3.879004 3.390962 46 H 3.397037 1.084593 3.877354 2.149545 3.399214 47 H 2.149523 3.878176 1.085333 3.413597 2.160107 48 H 3.879239 2.150580 3.413757 1.085530 2.158917 31 32 33 34 35 31 C 0.000000 32 H 9.786779 0.000000 33 H 8.330462 3.276657 0.000000 34 H 9.949037 2.567636 1.777970 0.000000 35 H 8.231782 3.060886 4.305907 4.737705 0.000000 36 H 9.967865 2.503725 4.740499 4.508603 1.775950 37 H 9.083900 2.482069 4.907702 4.856859 1.774597 38 H 8.589026 4.034753 2.580149 3.474776 3.510169 39 H 10.337857 4.339244 4.488621 4.598745 3.527458 40 H 13.880033 4.495441 6.147993 4.682399 6.386119 41 H 12.812392 5.832479 6.565354 6.145904 5.523893 42 H 11.914316 4.724848 3.650197 2.550485 6.703363 43 H 6.621377 5.174762 4.600145 5.315131 5.928588 44 H 11.037137 6.864966 4.772773 5.188404 7.047641 45 H 4.583347 6.841214 5.964302 7.098808 6.635524 46 H 4.598117 5.565278 4.404860 5.919888 3.847907 47 H 2.672883 8.958089 7.738997 9.133597 8.138960 48 H 2.673327 8.045269 6.634518 8.273841 6.094723 36 37 38 39 40 36 H 0.000000 37 H 1.774409 0.000000 38 H 3.995292 4.838399 0.000000 39 H 3.188626 4.717992 2.354735 0.000000 40 H 4.865241 6.089506 6.020064 4.954215 0.000000 41 H 4.515010 6.283743 4.713422 2.504444 4.302946 42 H 6.163955 7.005515 4.469822 5.150083 4.301675 43 H 6.850387 5.676316 6.558549 8.258496 9.402385 44 H 7.100106 8.245661 3.616727 4.406616 6.857755 45 H 7.965000 6.711697 7.407302 9.206350 11.216120 46 H 5.534549 5.022854 4.207006 5.813848 9.388305 47 H 9.702379 8.529310 8.747514 10.609287 13.292984 48 H 7.844015 7.287618 6.289243 7.861563 11.811751 41 42 43 44 45 41 H 0.000000 42 H 5.928540 0.000000 43 H 10.439709 7.661341 0.000000 44 H 5.422224 4.171081 9.255778 0.000000 45 H 11.576444 9.404471 2.281889 10.199300 0.000000 46 H 8.292581 7.913576 4.773773 7.294679 4.298887 47 H 13.077687 11.296494 4.714183 11.362370 2.460842 48 H 10.297614 10.112837 6.327735 8.865414 4.964479 46 47 48 46 H 0.000000 47 H 4.962674 0.000000 48 H 2.486084 4.307938 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826540 0.0631268 0.0602819 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.8091356797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.7550426298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22122.chk" B after Tr= 0.009575 -0.008664 -0.011237 Rot= 0.999999 0.000948 0.000164 -0.000593 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 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3170 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2389 713. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26249469 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 0.000136621 -0.000075552 -0.000407143 2 9 -0.000293236 0.000827034 -0.000469414 3 9 -0.000797707 -0.000131050 -0.000220647 4 8 0.000802890 -0.001195993 -0.000369309 5 7 -0.000291001 0.000850273 -0.000456907 6 7 0.000836178 0.000372142 -0.000552516 7 7 0.000248857 -0.000482379 -0.000495194 8 7 -0.001256782 0.001397294 0.000129052 9 7 0.000168715 0.000021114 -0.000026353 10 6 -0.000325884 -0.000962907 0.000135551 11 6 -0.000060771 0.000205509 0.000256692 12 6 0.000555940 -0.000668134 -0.000440286 13 6 -0.000187034 0.000456163 -0.000223569 14 6 0.000260149 0.000357141 0.000199535 15 6 -0.000468459 0.000208510 0.000676855 16 6 0.000324311 -0.000128863 0.001207834 17 6 0.000289745 0.000488946 0.000645317 18 6 -0.000164744 -0.000401030 -0.000495156 19 6 -0.000505121 -0.000041427 -0.000357089 20 6 -0.000554989 0.000020530 -0.000104118 21 6 0.000685755 -0.000227138 -0.001416616 22 6 -0.000256354 0.000131217 0.000265557 23 6 0.001295031 0.000233223 0.000439804 24 6 -0.000397158 0.000114169 -0.000272666 25 6 -0.000365822 -0.001196371 0.001889798 26 6 -0.000100459 -0.000025417 0.000018681 27 6 -0.000156584 -0.000397122 0.000862259 28 6 0.000231624 0.000148400 -0.000296850 29 6 0.000296737 0.000169671 -0.000282881 30 6 0.000005988 -0.000112405 0.000356336 31 6 -0.000147346 0.000010561 -0.000118211 32 1 0.000507206 -0.000063518 -0.000410952 33 1 0.000019960 -0.000030671 0.000199302 34 1 -0.000537501 -0.000324487 0.000246055 35 1 0.000098090 -0.000013808 -0.000295594 36 1 0.000103865 -0.000049287 0.000018860 37 1 0.000099133 -0.000022298 -0.000052596 38 1 0.000496655 0.000723078 0.000458433 39 1 -0.000419761 -0.000407184 -0.000358739 40 1 0.000074467 -0.000036952 -0.000005290 41 1 0.000124597 -0.000002685 0.000055652 42 1 -0.000066612 0.000354324 -0.000040944 43 1 -0.000200217 0.000020661 0.000044889 44 1 -0.000033937 -0.000131923 0.000160206 45 1 0.000068897 0.000043168 -0.000070358 46 1 -0.000050675 0.000038113 -0.000110580 47 1 -0.000065521 -0.000008796 -0.000025761 48 1 -0.000027739 -0.000053843 0.000109071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889798 RMS 0.000467295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117779 RMS 0.000418668 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= -6.42D-05 DEPred=-3.03D-04 R= 2.12D-01 Trust test= 2.12D-01 RLast= 2.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00254 0.00375 0.00567 0.00746 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 0.02350 0.02394 Eigenvalues --- 0.02488 0.02540 0.02563 0.03853 0.04593 Eigenvalues --- 0.04809 0.05052 0.05429 0.05630 0.05682 Eigenvalues --- 0.05773 0.06337 0.06908 0.09118 0.12534 Eigenvalues --- 0.14466 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 0.16819 Eigenvalues --- 0.16848 0.17828 0.18156 0.21831 0.21986 Eigenvalues --- 0.22342 0.22527 0.23322 0.23628 0.23859 Eigenvalues --- 0.23906 0.24025 0.24568 0.24660 0.24736 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26634 0.27257 0.28034 0.29290 Eigenvalues --- 0.29463 0.29653 0.32235 0.33083 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34992 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35905 Eigenvalues --- 0.36046 0.39134 0.40922 0.41509 0.42276 Eigenvalues --- 0.42725 0.42961 0.43881 0.45235 0.45326 Eigenvalues --- 0.46545 0.46667 0.47052 0.47409 0.47500 Eigenvalues --- 0.47612 0.47869 0.48049 0.49046 0.51903 Eigenvalues --- 0.52134 0.53005 0.55249 0.56252 0.58274 Eigenvalues --- 0.60818 0.65221 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.13524879D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40465 0.59535 Iteration 1 RMS(Cart)= 0.05409154 RMS(Int)= 0.00074035 Iteration 2 RMS(Cart)= 0.00131995 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30823 -0.00045 0.00180 -0.00382 -0.00202 3.30621 R2 3.23763 -0.00038 0.00201 -0.00402 -0.00201 3.23562 R3 2.55976 -0.00068 0.00211 -0.00423 -0.00212 2.55764 R4 2.53504 0.00084 -0.00250 0.00498 0.00248 2.53753 R5 2.66124 0.00044 -0.00322 0.00593 0.00271 2.66395 R6 1.84498 0.00055 0.00005 0.00049 0.00055 1.84552 R7 2.55390 -0.00085 -0.00162 0.00188 0.00027 2.55416 R8 2.72796 0.00108 -0.00066 0.00261 0.00195 2.72991 R9 2.53449 0.00024 0.00241 -0.00378 -0.00137 2.53311 R10 2.45048 0.00065 -0.00225 0.00431 0.00206 2.45253 R11 2.60056 -0.00033 -0.00190 0.00283 0.00093 2.60149 R12 2.50080 0.00042 0.00086 -0.00106 -0.00021 2.50060 R13 2.50148 -0.00019 -0.00366 0.00595 0.00229 2.50378 R14 2.55861 -0.00060 -0.00187 0.00250 0.00063 2.55924 R15 2.19865 0.00016 -0.00075 0.00132 0.00058 2.19923 R16 2.94470 -0.00041 -0.00124 0.00126 0.00001 2.94471 R17 2.92938 -0.00056 -0.00094 0.00048 -0.00047 2.92891 R18 2.89485 0.00030 -0.00025 0.00099 0.00073 2.89558 R19 2.89131 -0.00005 -0.00053 0.00079 0.00026 2.89156 R20 2.83997 -0.00036 -0.00128 0.00154 0.00025 2.84022 R21 2.06921 -0.00057 0.00100 -0.00259 -0.00159 2.06762 R22 2.06447 0.00004 0.00041 -0.00062 -0.00021 2.06426 R23 2.05701 0.00053 0.00072 -0.00037 0.00034 2.05736 R24 2.63576 0.00036 -0.00053 0.00133 0.00081 2.63657 R25 2.63876 -0.00001 -0.00086 0.00146 0.00060 2.63936 R26 2.06140 0.00026 -0.00003 0.00047 0.00044 2.06183 R27 2.06583 -0.00010 0.00015 -0.00040 -0.00025 2.06557 R28 2.06550 0.00004 0.00021 -0.00029 -0.00008 2.06542 R29 2.61825 0.00021 -0.00019 0.00056 0.00037 2.61862 R30 2.62975 0.00019 -0.00036 0.00081 0.00045 2.63020 R31 2.04927 -0.00017 0.00017 -0.00053 -0.00037 2.04890 R32 2.59458 0.00030 0.00011 0.00014 0.00024 2.59482 R33 2.77411 -0.00024 -0.00040 0.00030 -0.00009 2.77401 R34 2.62511 -0.00035 -0.00006 -0.00032 -0.00039 2.62472 R35 2.04834 -0.00004 -0.00024 0.00033 0.00009 2.04843 R36 2.62356 -0.00026 -0.00022 0.00004 -0.00019 2.62338 R37 2.04993 -0.00009 -0.00025 0.00028 0.00003 2.04996 R38 2.04263 -0.00015 -0.00001 -0.00020 -0.00021 2.04241 R39 2.04342 -0.00009 -0.00043 0.00058 0.00015 2.04357 R40 2.65207 0.00012 -0.00146 0.00259 0.00113 2.65320 R41 2.65382 -0.00059 -0.00193 0.00250 0.00057 2.65440 R42 2.04349 -0.00020 -0.00048 0.00049 0.00001 2.04351 R43 2.61827 0.00024 0.00031 -0.00023 0.00008 2.61834 R44 2.05111 -0.00008 0.00063 -0.00118 -0.00055 2.05056 R45 2.61893 0.00032 0.00058 -0.00062 -0.00004 2.61889 R46 2.04958 0.00010 0.00070 -0.00102 -0.00032 2.04927 R47 2.65256 -0.00028 -0.00150 0.00218 0.00068 2.65325 R48 2.05098 -0.00007 0.00009 -0.00026 -0.00017 2.05082 R49 2.65043 -0.00006 -0.00099 0.00159 0.00060 2.65103 R50 2.05136 -0.00012 -0.00002 -0.00015 -0.00018 2.05118 R51 2.69934 0.00009 0.00158 -0.00253 -0.00095 2.69839 A1 1.56172 -0.00003 -0.00190 0.00304 0.00115 1.56287 A2 1.86244 -0.00001 0.00024 -0.00043 -0.00019 1.86225 A3 2.09009 0.00074 -0.00044 0.00229 0.00185 2.09195 A4 1.91261 -0.00027 -0.00125 0.00134 0.00010 1.91271 A5 2.26836 -0.00048 0.00120 -0.00315 -0.00195 2.26641 A6 1.95679 -0.00043 0.00101 -0.00253 -0.00151 1.95528 A7 1.79350 -0.00075 -0.00306 0.00336 0.00030 1.79379 A8 1.79513 -0.00161 -0.00425 0.00329 -0.00096 1.79417 A9 1.88436 -0.00154 -0.00352 0.00123 -0.00230 1.88206 A10 1.90095 0.00080 -0.00070 0.00257 0.00187 1.90283 A11 1.93309 0.00094 0.00276 0.00086 0.00362 1.93670 A12 1.92168 0.00045 0.00076 -0.00157 -0.00080 1.92088 A13 1.90407 0.00150 0.00075 0.00450 0.00524 1.90931 A14 1.91944 -0.00212 -0.00009 -0.00746 -0.00754 1.91190 A15 1.94135 0.00012 -0.00245 0.00409 0.00166 1.94301 A16 1.94741 -0.00023 -0.00293 0.00313 0.00022 1.94763 A17 1.85507 0.00020 0.00155 -0.00011 0.00143 1.85650 A18 1.92706 -0.00011 -0.00179 0.00148 -0.00029 1.92677 A19 1.90662 0.00006 0.00457 -0.00612 -0.00156 1.90507 A20 1.88368 -0.00002 0.00147 -0.00303 -0.00157 1.88212 A21 1.91766 -0.00002 0.00101 -0.00194 -0.00094 1.91672 A22 1.89977 0.00037 0.00235 -0.00026 0.00209 1.90186 A23 1.88537 -0.00033 -0.00032 -0.00305 -0.00338 1.88199 A24 1.89740 0.00010 -0.00280 0.00678 0.00398 1.90137 A25 1.95674 -0.00017 -0.00118 -0.00046 -0.00165 1.95509 A26 1.90618 0.00007 0.00109 -0.00114 -0.00005 1.90614 A27 2.14425 -0.00108 0.00130 -0.00460 -0.00333 2.14092 A28 2.10450 0.00120 -0.00112 0.00442 0.00327 2.10778 A29 2.03442 -0.00012 -0.00018 0.00014 -0.00005 2.03437 A30 1.92156 0.00021 -0.00403 0.00745 0.00342 1.92498 A31 1.92877 0.00004 0.00019 -0.00015 0.00004 1.92881 A32 1.92269 0.00002 0.00120 -0.00197 -0.00078 1.92192 A33 1.89909 -0.00012 0.00108 -0.00216 -0.00108 1.89802 A34 1.89719 -0.00012 0.00044 -0.00119 -0.00075 1.89643 A35 1.89390 -0.00003 0.00120 -0.00214 -0.00094 1.89296 A36 1.98276 0.00026 0.00077 -0.00065 0.00012 1.98288 A37 2.12175 -0.00042 0.00057 -0.00192 -0.00135 2.12041 A38 2.17860 0.00016 -0.00143 0.00272 0.00128 2.17988 A39 2.08149 -0.00004 0.00033 -0.00069 -0.00037 2.08112 A40 2.04580 0.00004 -0.00036 0.00064 0.00027 2.04607 A41 2.15589 -0.00001 0.00002 0.00003 0.00005 2.15593 A42 2.13205 -0.00004 -0.00019 0.00027 0.00008 2.13213 A43 2.05522 0.00057 -0.00261 0.00625 0.00364 2.05886 A44 2.09591 -0.00053 0.00279 -0.00653 -0.00374 2.09217 A45 2.00177 0.00013 -0.00059 0.00124 0.00065 2.00242 A46 2.07530 -0.00025 -0.00288 0.00425 0.00138 2.07668 A47 2.20605 0.00012 0.00342 -0.00546 -0.00204 2.20401 A48 2.04883 -0.00006 0.00081 -0.00152 -0.00071 2.04812 A49 2.11168 -0.00002 0.00056 -0.00102 -0.00047 2.11122 A50 2.12267 0.00008 -0.00136 0.00254 0.00118 2.12384 A51 2.06677 0.00004 0.00120 -0.00197 -0.00078 2.06599 A52 2.12313 -0.00013 0.00080 -0.00171 -0.00091 2.12222 A53 2.09328 0.00008 -0.00200 0.00369 0.00169 2.09497 A54 1.92405 0.00113 0.00348 -0.00314 0.00034 1.92440 A55 2.14087 -0.00027 -0.00067 0.00078 0.00011 2.14098 A56 2.21825 -0.00087 -0.00281 0.00233 -0.00050 2.21776 A57 1.92173 0.00006 0.00069 -0.00111 -0.00041 1.92131 A58 2.11040 -0.00020 0.00065 -0.00170 -0.00105 2.10936 A59 2.25096 0.00015 -0.00134 0.00283 0.00149 2.25245 A60 2.06935 -0.00009 0.00050 -0.00099 -0.00049 2.06886 A61 2.08544 -0.00010 0.00115 -0.00209 -0.00094 2.08450 A62 2.12839 0.00019 -0.00165 0.00308 0.00143 2.12982 A63 2.12328 0.00036 0.00296 -0.00413 -0.00118 2.12210 A64 2.08306 -0.00022 -0.00278 0.00420 0.00141 2.08447 A65 2.07684 -0.00014 -0.00017 -0.00006 -0.00023 2.07661 A66 1.99933 0.00150 0.00500 -0.00483 0.00017 1.99950 A67 2.12443 -0.00071 -0.00182 0.00141 -0.00041 2.12402 A68 2.15940 -0.00079 -0.00318 0.00342 0.00024 2.15964 A69 2.10754 0.00007 0.00027 -0.00027 -0.00000 2.10754 A70 2.09916 0.00004 -0.00113 0.00205 0.00092 2.10008 A71 2.07641 -0.00011 0.00085 -0.00175 -0.00091 2.07551 A72 2.10772 0.00014 -0.00116 0.00226 0.00110 2.10882 A73 2.07320 0.00000 -0.00271 0.00465 0.00193 2.07513 A74 2.10226 -0.00015 0.00388 -0.00691 -0.00303 2.09923 A75 2.08919 0.00000 0.00131 -0.00216 -0.00085 2.08834 A76 2.10173 -0.00002 0.00186 -0.00319 -0.00133 2.10040 A77 2.09226 0.00002 -0.00317 0.00535 0.00218 2.09444 A78 2.08879 0.00001 0.00261 -0.00436 -0.00175 2.08704 A79 2.10268 -0.00003 0.00045 -0.00084 -0.00040 2.10229 A80 2.09171 0.00002 -0.00305 0.00520 0.00215 2.09385 A81 2.09626 -0.00009 -0.00285 0.00459 0.00174 2.09800 A82 2.09258 0.00013 0.00081 -0.00108 -0.00027 2.09231 A83 2.09435 -0.00004 0.00204 -0.00351 -0.00147 2.09287 A84 3.14294 -0.00013 -0.00153 -0.00154 -0.00307 3.13987 A85 3.14074 0.00002 0.00005 0.00066 0.00071 3.14145 D1 0.00306 0.00009 0.00143 0.00097 0.00240 0.00546 D2 -3.12635 0.00001 0.00705 -0.01167 -0.00462 -3.13097 D3 -0.00098 -0.00015 -0.00261 -0.00029 -0.00290 -0.00388 D4 3.12706 -0.00005 -0.00197 0.00141 -0.00056 3.12650 D5 -2.85680 0.00092 0.01663 -0.00847 0.00817 -2.84863 D6 -0.77035 0.00102 0.01512 -0.00818 0.00694 -0.76341 D7 1.34272 -0.00050 0.01629 -0.01521 0.00108 1.34379 D8 3.00137 0.00004 0.00088 0.00076 0.00165 3.00302 D9 0.01026 0.00017 0.00374 -0.00191 0.00185 0.01211 D10 -1.02576 -0.00007 0.00320 -0.00130 0.00190 -1.02387 D11 1.05011 0.00026 0.00180 0.00564 0.00744 1.05755 D12 3.11792 0.00036 0.00423 0.00241 0.00663 3.12456 D13 1.93048 -0.00018 -0.00062 0.00258 0.00196 1.93244 D14 -2.27683 0.00015 -0.00202 0.00952 0.00751 -2.26933 D15 -0.20902 0.00025 0.00041 0.00629 0.00670 -0.20232 D16 -0.01707 -0.00023 -0.00421 0.00161 -0.00259 -0.01966 D17 3.12866 0.00005 -0.00450 0.00800 0.00351 3.13218 D18 -2.98802 -0.00022 -0.00074 -0.00210 -0.00283 -2.99085 D19 0.15772 0.00006 -0.00102 0.00429 0.00328 0.16100 D20 -0.00422 0.00000 0.00020 -0.00135 -0.00115 -0.00537 D21 3.12472 0.00008 -0.00560 0.01173 0.00613 3.13085 D22 0.00350 -0.00012 -0.00233 0.00114 -0.00119 0.00231 D23 -3.12579 -0.00004 0.00056 -0.00114 -0.00057 -3.12636 D24 -0.00037 -0.00008 -0.00228 0.00173 -0.00055 -0.00092 D25 3.13299 -0.00005 -0.00219 0.00245 0.00026 3.13325 D26 0.01559 0.00015 0.00256 -0.00048 0.00208 0.01767 D27 -3.13037 -0.00015 0.00286 -0.00723 -0.00436 -3.13473 D28 -0.00946 -0.00004 -0.00010 -0.00082 -0.00093 -0.01038 D29 3.14055 -0.00007 -0.00021 -0.00155 -0.00175 3.13880 D30 -0.95640 0.00006 0.03483 -0.02272 0.01211 -0.94429 D31 1.20399 -0.00016 0.02861 -0.01549 0.01312 1.21711 D32 -3.02995 -0.00020 0.02973 -0.01752 0.01221 -3.01774 D33 -3.02969 -0.00024 0.03734 -0.02567 0.01167 -3.01801 D34 -0.86930 -0.00046 0.03112 -0.01843 0.01268 -0.85662 D35 1.17994 -0.00050 0.03224 -0.02047 0.01177 1.19171 D36 1.14556 0.00115 0.03651 -0.01835 0.01816 1.16372 D37 -2.97725 0.00093 0.03029 -0.01112 0.01917 -2.95808 D38 -0.92800 0.00089 0.03141 -0.01315 0.01826 -0.90974 D39 1.21504 0.00104 0.01894 0.01739 0.03633 1.25138 D40 -0.86228 0.00054 0.01718 0.01477 0.03195 -0.83034 D41 -2.97144 0.00050 0.01845 0.01192 0.03037 -2.94107 D42 -3.00505 -0.00009 0.01469 0.01951 0.03419 -2.97085 D43 1.20081 -0.00059 0.01293 0.01688 0.02981 1.23062 D44 -0.90834 -0.00063 0.01420 0.01403 0.02823 -0.88011 D45 -0.90636 0.00070 0.01604 0.01935 0.03540 -0.87096 D46 -2.98368 0.00020 0.01428 0.01673 0.03101 -2.95267 D47 1.19035 0.00016 0.01555 0.01388 0.02943 1.21978 D48 -3.09435 0.00052 0.03547 0.02869 0.06416 -3.03019 D49 0.04259 0.00020 0.03577 0.01596 0.05174 0.09432 D50 1.11707 0.00091 0.03766 0.02386 0.06152 1.17858 D51 -2.02918 0.00059 0.03796 0.01114 0.04909 -1.98009 D52 -0.99225 0.00073 0.03632 0.02758 0.06390 -0.92835 D53 2.14469 0.00041 0.03661 0.01486 0.05147 2.19616 D54 1.12457 -0.00025 -0.00504 0.00109 -0.00395 1.12063 D55 -0.97381 -0.00026 -0.00391 -0.00094 -0.00485 -0.97866 D56 -3.06647 -0.00025 -0.00629 0.00309 -0.00320 -3.06967 D57 -1.04734 0.00005 0.00175 -0.00697 -0.00521 -1.05255 D58 3.13746 0.00003 0.00288 -0.00900 -0.00611 3.13135 D59 1.04481 0.00004 0.00050 -0.00497 -0.00447 1.04034 D60 -3.11623 0.00011 -0.00179 -0.00039 -0.00217 -3.11841 D61 1.06857 0.00009 -0.00066 -0.00242 -0.00307 1.06549 D62 -1.02409 0.00010 -0.00304 0.00161 -0.00143 -1.02552 D63 1.89159 0.00004 -0.00098 -0.00044 -0.00142 1.89017 D64 -1.23639 -0.00006 0.00526 -0.01452 -0.00925 -1.24565 D65 -2.22316 -0.00006 -0.00752 0.00820 0.00067 -2.22248 D66 0.93204 -0.00015 -0.00127 -0.00589 -0.00716 0.92488 D67 -0.14031 -0.00006 -0.00210 -0.00023 -0.00233 -0.14264 D68 3.01489 -0.00016 0.00414 -0.01431 -0.01017 3.00472 D69 -0.00664 0.00026 0.00342 -0.00195 0.00148 -0.00516 D70 3.13093 -0.00014 0.00083 -0.00716 -0.00631 3.12462 D71 3.13943 0.00057 0.00314 0.01028 0.01341 -3.13034 D72 -0.00618 0.00017 0.00055 0.00508 0.00562 -0.00056 D73 -3.13342 0.00014 -0.00094 0.00697 0.00606 -3.12736 D74 0.01111 0.00037 0.00185 0.00833 0.01020 0.02132 D75 0.00380 -0.00017 -0.00065 -0.00499 -0.00565 -0.00184 D76 -3.13485 0.00006 0.00213 -0.00364 -0.00150 -3.13635 D77 -3.14145 -0.00045 -0.00295 -0.00668 -0.00963 3.13211 D78 0.00159 -0.00036 -0.00213 -0.00551 -0.00764 -0.00605 D79 0.00408 -0.00006 -0.00041 -0.00157 -0.00198 0.00210 D80 -3.13607 0.00003 0.00041 -0.00040 0.00001 -3.13605 D81 0.00043 0.00007 0.00064 0.00149 0.00213 0.00256 D82 3.14090 0.00011 0.00040 0.00266 0.00305 -3.13923 D83 3.13902 -0.00016 -0.00223 0.00013 -0.00208 3.13694 D84 -0.00369 -0.00012 -0.00247 0.00129 -0.00116 -0.00486 D85 -0.00114 0.00019 0.00336 -0.00040 0.00296 0.00183 D86 -3.12777 0.00008 0.00263 -0.00222 0.00040 -3.12737 D87 3.12708 0.00009 0.00013 0.00217 0.00232 3.12939 D88 0.00044 -0.00001 -0.00059 0.00035 -0.00024 0.00020 D89 -2.95364 -0.00006 -0.00061 -0.00135 -0.00196 -2.95560 D90 0.19164 -0.00010 -0.00069 -0.00222 -0.00291 0.18873 D91 0.20184 0.00003 0.00271 -0.00399 -0.00128 0.20055 D92 -2.93607 -0.00000 0.00263 -0.00487 -0.00223 -2.93830 D93 -3.14068 -0.00001 -0.00062 0.00100 0.00038 -3.14030 D94 0.00057 -0.00005 0.00037 -0.00227 -0.00191 -0.00134 D95 -0.00054 -0.00010 -0.00144 -0.00019 -0.00163 -0.00217 D96 3.14071 -0.00014 -0.00045 -0.00346 -0.00392 3.13679 D97 3.13852 0.00000 0.00051 -0.00099 -0.00048 3.13804 D98 -0.00273 0.00005 -0.00048 0.00231 0.00182 -0.00090 D99 -0.00197 -0.00004 0.00074 -0.00213 -0.00138 -0.00336 D100 3.13997 0.00000 -0.00025 0.00117 0.00092 3.14089 D101 -3.12924 -0.00004 0.00059 -0.00201 -0.00142 -3.13066 D102 0.02533 -0.00003 0.00230 -0.00460 -0.00230 0.02302 D103 0.00868 -0.00000 0.00066 -0.00113 -0.00048 0.00821 D104 -3.11994 0.00001 0.00237 -0.00372 -0.00136 -3.12130 D105 3.13115 0.00004 -0.00093 0.00252 0.00159 3.13274 D106 -0.00649 0.00003 -0.00174 0.00362 0.00188 -0.00461 D107 -0.00685 0.00000 -0.00101 0.00167 0.00067 -0.00618 D108 3.13869 -0.00001 -0.00181 0.00277 0.00096 3.13965 D109 -0.00453 -0.00000 0.00016 -0.00031 -0.00014 -0.00467 D110 -3.13993 0.00001 0.00071 -0.00084 -0.00014 -3.14007 D111 3.12426 -0.00001 -0.00154 0.00228 0.00074 3.12500 D112 -0.01114 0.00000 -0.00100 0.00174 0.00074 -0.01039 D113 0.00090 0.00000 0.00053 -0.00077 -0.00024 0.00066 D114 -3.13772 -0.00001 -0.00024 0.00004 -0.00019 -3.13792 D115 3.13848 0.00001 0.00135 -0.00186 -0.00052 3.13796 D116 -0.00014 -0.00000 0.00057 -0.00105 -0.00048 -0.00062 D117 -0.00156 0.00001 -0.00064 0.00122 0.00058 -0.00098 D118 -3.14114 0.00003 0.00016 0.00044 0.00061 -3.14053 D119 3.13388 -0.00001 -0.00116 0.00172 0.00056 3.13443 D120 -0.00570 0.00001 -0.00035 0.00095 0.00059 -0.00511 D121 0.00336 -0.00001 0.00029 -0.00068 -0.00039 0.00297 D122 -3.14025 -0.00003 -0.00052 0.00010 -0.00042 -3.14067 D123 -3.14118 0.00001 0.00106 -0.00150 -0.00043 3.14157 D124 -0.00160 -0.00001 0.00025 -0.00072 -0.00047 -0.00207 Item Value Threshold Converged? Maximum Force 0.002118 0.000002 NO RMS Force 0.000419 0.000001 NO Maximum Displacement 0.298186 0.000006 NO RMS Displacement 0.054289 0.000004 NO Predicted change in Energy=-2.132102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772330 -1.637847 2.622109 2 9 0 -3.563820 -0.945270 1.761612 3 9 0 -6.953236 -0.894951 -1.474211 4 8 0 -0.764993 0.281028 -1.211071 5 7 0 -2.156457 1.982567 0.763870 6 7 0 1.561946 -1.064799 0.253070 7 7 0 -1.882827 2.705614 -0.344807 8 7 0 -3.769189 3.453757 0.633438 9 7 0 8.629200 0.927993 -1.730401 10 6 0 -1.492865 -0.209857 -0.108125 11 6 0 -0.869187 -1.576800 0.305045 12 6 0 -1.380636 0.800876 1.061515 13 6 0 -2.967752 -0.412357 -0.470856 14 6 0 -0.806051 -2.540988 -0.881427 15 6 0 0.495099 -1.401693 0.910860 16 6 0 -3.933503 -0.765644 0.472082 17 6 0 -3.412977 -0.227692 -1.781738 18 6 0 2.664234 -0.967337 1.071984 19 6 0 -5.274794 -0.934288 0.167602 20 6 0 -4.748361 -0.387509 -2.140102 21 6 0 -3.288314 2.430937 1.324862 22 6 0 2.422883 -1.242969 2.395325 23 6 0 -5.658787 -0.739200 -1.152871 24 6 0 3.952367 -0.575334 0.487252 25 6 0 -2.878872 3.576067 -0.379720 26 6 0 5.149525 -0.670305 1.214606 27 6 0 3.993148 -0.089866 -0.830202 28 6 0 6.354191 -0.283310 0.649970 29 6 0 5.191897 0.298223 -1.407258 30 6 0 6.379503 0.204230 -0.666458 31 6 0 7.618479 0.603194 -1.253607 32 1 0 -1.525861 -1.995686 1.073455 33 1 0 -0.333257 1.085522 1.184888 34 1 0 -1.751591 0.385436 1.996975 35 1 0 -0.136526 -2.151868 -1.650039 36 1 0 -1.799164 -2.677804 -1.317062 37 1 0 -0.434294 -3.515441 -0.554577 38 1 0 -0.976833 1.231390 -1.286571 39 1 0 -2.680541 0.042476 -2.534137 40 1 0 -5.991174 -1.204566 0.934914 41 1 0 -5.083752 -0.243844 -3.161693 42 1 0 -3.707557 1.995656 2.220903 43 1 0 3.108836 -1.225142 3.231148 44 1 0 -2.954394 4.322162 -1.158830 45 1 0 5.145869 -1.059962 2.227335 46 1 0 3.067927 -0.018807 -1.391358 47 1 0 7.275809 -0.360876 1.217740 48 1 0 5.215919 0.675707 -2.424659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.474630 0.000000 3 F 8.775882 4.686280 0.000000 4 O 4.553978 4.263107 6.304484 0.000000 5 N 5.013805 3.398292 6.024799 2.954961 0.000000 6 N 2.562074 5.344480 8.690263 3.060981 4.834653 7 N 5.892207 4.537807 6.320496 2.806881 1.351605 8 N 7.106662 4.546031 5.787193 4.742743 2.186851 9 N 9.341215 12.820804 15.690796 9.430755 11.120427 10 C 3.824192 2.885412 5.670202 1.409701 2.451010 11 C 2.840262 3.127533 6.375447 2.400206 3.812699 12 C 3.608059 2.881919 6.352921 2.411204 1.444605 13 C 5.005644 2.371330 4.138080 2.425046 2.813967 14 C 3.947368 4.139717 6.391300 2.841501 4.999314 15 C 1.749571 4.172161 7.837286 2.986967 4.301810 16 C 5.246734 1.353447 3.594936 3.737376 3.285681 17 C 6.236922 3.618426 3.615694 2.756134 3.597806 18 C 2.536094 6.266158 9.949075 4.304690 5.660029 19 C 6.564092 2.338466 2.348247 4.869911 4.311335 20 C 7.397299 4.115533 2.358470 4.144546 4.557223 21 C 5.892936 3.415469 5.685771 4.173753 1.340467 22 C 1.712216 6.027505 10.149189 5.048882 5.834044 23 C 7.511146 3.595214 1.342801 4.999348 4.832000 24 C 3.974819 7.632425 11.085201 5.086369 6.628507 25 C 7.037553 5.049450 6.147223 4.002114 2.090197 26 C 4.698621 8.734827 12.399880 6.463008 7.785773 27 C 4.968739 8.034736 10.994827 4.787748 6.682341 28 C 6.072995 10.002044 13.489769 7.380022 8.807854 29 C 6.286234 9.394179 12.203787 5.960145 7.845324 30 C 6.756353 10.299832 13.402335 7.165634 8.835775 31 C 8.180049 11.684738 14.650187 8.389768 10.075825 32 H 2.794291 2.393785 6.095787 3.313820 4.039800 33 H 3.271799 3.859179 7.403864 2.564025 2.075091 34 H 3.294639 2.260608 6.383230 3.357951 2.057982 35 H 4.397895 4.984133 6.933852 2.550813 5.196213 36 H 4.817796 3.948913 5.455981 3.136149 5.116345 37 H 3.882349 4.665238 7.085853 3.866978 5.910350 38 H 5.154597 4.552117 6.346174 0.976609 2.481951 39 H 6.429050 4.495474 4.500904 2.340243 3.862055 40 H 6.984221 2.577346 2.612529 5.841678 4.989201 41 H 8.348012 5.200108 2.601251 4.767819 5.379220 42 H 5.782102 2.980043 5.704726 4.834985 2.128152 43 H 2.449594 6.838289 11.112818 6.083453 6.640795 44 H 7.981584 6.053613 6.580918 4.596409 3.131643 45 H 4.429181 8.722886 12.653736 6.968442 8.045040 46 H 4.898875 7.401326 10.059732 3.848854 5.995389 47 H 6.774817 10.868986 14.491293 8.424112 9.729612 48 H 7.111110 9.860844 12.306854 6.115544 8.137967 6 7 8 9 10 6 N 0.000000 7 N 5.141977 0.000000 8 N 6.998787 2.252785 0.000000 9 N 7.606015 10.750931 12.871957 0.000000 10 C 3.192689 2.950942 4.376486 10.314199 0.000000 11 C 2.485006 4.448466 5.815871 10.031769 1.558274 12 C 3.576746 2.420323 3.595304 10.392679 1.549914 13 C 4.633348 3.303740 4.099830 11.741903 1.532276 14 C 3.012246 5.382773 6.856527 10.088536 2.550271 15 C 1.297824 4.909298 6.468115 8.863820 2.531957 16 C 5.507942 4.113662 4.225681 12.866268 2.569485 17 C 5.439766 3.606995 4.417355 12.097614 2.547180 18 C 1.376647 6.014452 7.818397 6.857584 4.387244 19 C 6.838520 5.001689 4.662487 14.155973 3.860545 20 C 6.782771 4.582770 4.838040 13.448329 3.841711 21 C 6.074038 2.199690 1.324941 12.394379 3.500126 22 C 2.315645 6.452810 7.969017 7.762285 4.761057 23 C 7.363537 5.174706 4.933798 14.396516 4.327424 24 C 2.451230 6.745846 8.710762 5.389874 5.489864 25 C 6.454373 1.323259 1.354293 11.885806 4.040792 26 C 3.735090 7.955035 9.843226 4.830710 6.788445 27 C 2.834557 6.525136 8.657562 4.831085 5.534630 28 C 4.871741 8.818827 10.791143 3.508431 7.883933 29 C 4.217945 7.548249 9.717144 3.509428 6.828758 30 C 5.066045 8.638662 10.735227 2.591707 7.902998 31 C 6.460175 9.773480 11.889728 1.163780 9.218990 32 H 3.327783 4.923527 5.909531 10.933196 2.141589 33 H 3.013961 2.714007 4.209306 9.425994 2.166698 34 H 4.015460 3.299150 3.917209 11.043031 2.202898 35 H 2.772787 5.324315 7.059287 9.291392 2.826404 36 H 4.045264 5.471149 6.729152 11.041893 2.765160 37 H 3.262348 6.390914 7.816817 10.162361 3.499540 38 H 3.753449 1.970045 4.052480 9.621066 1.931895 39 H 5.195506 3.538618 4.780745 11.372792 2.712892 40 H 7.585121 5.814268 5.169921 15.013562 4.723574 41 H 7.516640 5.184600 5.459244 13.837155 4.713799 42 H 6.403625 3.227468 2.156363 12.998011 3.897887 43 H 3.359691 7.290747 8.714781 7.728349 5.775569 44 H 7.170086 2.103359 2.151800 12.084152 4.876397 45 H 4.091729 8.378428 10.118914 5.634645 7.088713 46 H 2.462970 5.746974 7.931245 5.651473 4.741731 47 H 5.837322 9.783942 11.699778 3.490614 8.869632 48 H 4.852948 7.670626 9.889473 3.492296 7.152506 11 12 13 14 15 11 C 0.000000 12 C 2.546992 0.000000 13 C 2.522286 2.517743 0.000000 14 C 1.530150 3.908097 3.061468 0.000000 15 C 1.502980 2.896962 3.857365 2.490637 0.000000 16 C 3.174257 3.052630 1.395213 3.842498 4.495509 17 C 3.556069 3.643137 1.396689 3.599717 4.888908 18 C 3.666702 4.414483 5.865801 4.281947 2.218056 19 C 4.454333 4.355955 2.449996 4.863292 5.836314 20 C 4.737210 4.796268 2.440814 4.665142 6.150676 21 C 4.791050 2.523031 3.378119 5.979078 5.401358 22 C 3.913877 4.519193 6.161481 4.779955 2.438274 23 C 5.076157 5.057461 2.795289 5.183548 6.524431 24 C 4.927831 5.537568 6.988031 5.327253 3.579807 25 C 5.573130 3.467499 3.990455 6.478168 6.150396 26 C 6.154180 6.695582 8.294426 6.584960 4.721321 27 C 5.209804 5.766244 6.977625 5.389150 4.121715 28 C 7.346378 7.821277 9.389969 7.662333 5.970578 29 C 6.571486 7.038870 8.243885 6.656801 5.506659 30 C 7.527243 7.972555 9.369611 7.695103 6.300248 31 C 8.900688 9.294242 10.663598 8.999839 7.710190 32 H 1.094139 2.800356 2.640241 2.153379 2.112710 33 H 2.854699 1.092358 3.453360 4.200567 2.635812 34 H 2.737085 1.088707 2.864561 4.212268 3.069380 35 H 2.165606 4.197503 3.525934 1.091074 2.742246 36 H 2.169861 4.234856 2.685873 1.093055 3.443216 37 H 2.164812 4.705094 4.006813 1.092974 2.734814 38 H 3.229669 2.421137 2.707592 3.797914 3.732079 39 H 3.736846 3.897902 2.132251 3.594364 4.902889 40 H 5.173978 5.029402 3.427078 5.654256 6.489312 41 H 5.617616 5.713142 3.427311 5.364253 7.003562 42 H 4.948667 2.861161 3.686652 6.214847 5.560622 43 H 4.950798 5.382138 7.161729 5.828469 3.499504 44 H 6.425635 4.450405 4.784262 7.196886 6.996081 45 H 6.335868 6.886010 8.574991 6.876277 4.845570 46 H 4.561359 5.145695 6.118139 4.650713 3.719143 47 H 8.285677 8.735451 10.381934 8.629939 6.866986 48 H 7.039431 7.462145 8.483731 6.999487 6.142265 16 17 18 19 20 16 C 0.000000 17 C 2.374878 0.000000 18 C 6.628024 6.754502 0.000000 19 C 1.385716 2.786677 7.990442 0.000000 20 C 2.762333 1.391840 8.099399 2.429320 0.000000 21 C 3.370702 4.090821 6.858939 4.075548 4.699080 22 C 6.658104 7.248165 1.373119 8.019492 8.528110 23 C 2.370185 2.387631 8.618278 1.388941 1.388232 24 C 7.888181 7.714756 1.467945 9.239671 9.090707 25 C 4.548435 4.088949 7.312728 5.136468 4.722697 26 C 9.113827 9.082424 2.507038 10.480092 10.454769 27 C 8.061291 7.468273 2.480782 9.359669 8.844117 28 C 10.300531 10.065479 3.776476 11.657175 11.448233 29 C 9.377455 8.629060 3.759968 10.656026 9.990797 30 C 10.420893 9.865245 4.265908 11.739442 11.240602 31 C 11.760103 11.075302 5.693811 13.062166 12.438091 32 H 2.769728 3.852160 4.314441 4.000204 4.826768 33 H 4.110557 4.473263 3.634822 5.434454 5.720011 34 H 2.900176 4.173104 4.710108 4.183448 5.166574 35 H 4.565309 3.801964 4.081272 5.584632 4.962071 36 H 3.378283 2.970415 5.343703 4.162220 3.823691 37 H 4.567262 4.603018 4.328904 5.533022 5.559589 38 H 3.977801 2.882517 4.863595 5.027648 4.192109 39 H 3.355641 1.084231 6.526136 3.870867 2.148495 40 H 2.154269 3.870605 8.659743 1.083983 3.415830 41 H 3.847034 2.167032 8.858824 3.405498 1.084792 42 H 3.276310 4.588158 7.120328 3.906002 5.077511 43 H 7.577474 8.286011 2.219487 8.930574 9.554449 44 H 5.431786 4.615137 8.032703 5.896944 5.134415 45 H 9.252164 9.487844 2.738965 10.623018 10.836166 46 H 7.283557 6.496010 2.670343 8.536361 7.860720 47 H 11.241375 11.102466 4.653564 12.607507 12.484250 48 H 9.704665 8.699846 4.630032 10.925518 10.024883 21 22 23 24 25 21 C 0.000000 22 C 6.874681 0.000000 23 C 4.669911 8.840637 0.000000 24 C 7.884588 2.534916 9.751469 0.000000 25 C 2.093935 7.683266 5.191071 8.040622 0.000000 26 C 8.990384 3.025991 11.064778 1.404012 9.221102 27 C 8.001152 3.768210 9.679132 1.404646 7.801709 28 C 10.039947 4.407084 12.156057 2.424977 10.060045 29 C 9.161165 4.949985 10.903133 2.426666 8.771398 30 C 10.118808 5.208046 12.084994 2.798170 9.857434 31 C 11.355496 6.611902 13.345335 4.226097 10.945138 32 H 4.771209 4.231608 4.859667 5.689642 5.914963 33 H 3.249938 3.805697 6.095572 4.648840 3.889855 34 H 2.645246 4.498513 5.143201 5.978084 4.135162 35 H 6.307607 4.872539 5.721729 4.875707 6.476374 36 H 5.941091 5.802262 4.322250 6.384045 6.415238 37 H 6.858363 4.693560 5.946495 5.382604 7.503068 38 H 3.688013 5.588996 5.081515 5.541455 3.152402 39 H 4.578865 7.210888 3.374739 7.314777 4.143322 40 H 4.546910 8.539943 2.164692 9.973482 5.853984 41 H 5.523335 9.392990 2.147420 9.750700 5.214652 42 H 1.080798 6.935518 4.761206 8.263775 3.153990 43 H 7.610806 1.081411 9.814630 2.943257 8.481899 44 H 3.139580 8.515739 5.738568 8.625452 1.081377 45 H 9.172584 2.734295 11.325603 2.164994 9.627356 46 H 7.333547 4.031578 8.759645 2.149683 7.022176 47 H 10.927323 5.071064 13.155482 3.409526 11.007677 48 H 9.458421 5.891910 11.039866 3.411875 8.838524 26 27 28 29 30 26 C 0.000000 27 C 2.419785 0.000000 28 C 1.385568 2.793359 0.000000 29 C 2.795356 1.385859 2.433372 0.000000 30 C 2.411651 2.409978 1.404037 1.402864 0.000000 31 C 3.716128 3.715189 2.451106 2.450493 1.427928 32 H 6.807154 6.141296 8.075072 7.519590 8.388188 33 H 5.757144 4.915272 6.847028 6.153567 7.018924 34 H 7.025105 6.420348 8.244110 7.733592 8.558119 35 H 6.192217 4.688090 7.135191 5.869751 6.998375 36 H 7.663137 6.362808 8.722385 7.598671 8.695975 37 H 6.511823 5.604710 7.614534 6.850191 7.763780 38 H 6.885100 5.162819 7.732298 6.240080 7.453541 39 H 8.710400 6.889052 9.584939 7.956793 9.251961 40 H 11.157008 10.200239 12.382970 11.524115 12.553196 41 H 11.137945 9.372816 12.056404 10.438431 11.740238 42 H 9.304187 8.541634 10.435531 9.759361 10.644005 43 H 2.922105 4.308761 4.252277 5.307975 5.285045 44 H 9.809762 8.236645 10.541911 9.089327 10.213786 45 H 1.085111 3.408575 2.133379 3.880342 3.390290 46 H 3.398316 1.084426 3.877695 2.147559 3.397316 47 H 2.148683 3.878580 1.085246 3.415804 2.161692 48 H 3.880774 2.150247 3.415951 1.085438 2.160437 31 32 33 34 35 31 C 0.000000 32 H 9.787153 0.000000 33 H 8.331207 3.305838 0.000000 34 H 9.920278 2.563901 1.777998 0.000000 35 H 8.239395 3.061382 4.307692 4.727267 0.000000 36 H 9.973012 2.500910 4.750922 4.513152 1.775344 37 H 9.071876 2.480255 4.919838 4.843814 1.774269 38 H 8.618301 4.035489 2.558041 3.478154 3.504949 39 H 10.393459 4.301408 4.519827 4.638054 3.474017 40 H 13.902528 4.536968 6.108929 4.650821 6.469642 41 H 12.872643 5.802070 6.574739 6.173422 5.513683 42 H 11.928549 4.691188 3.645213 2.543375 6.703612 43 H 6.617607 5.170086 4.623240 5.266962 5.934406 44 H 11.208272 6.851205 4.779039 5.186873 7.077764 45 H 4.582231 6.835130 5.975837 7.051043 6.643040 46 H 4.594930 5.575504 4.407340 5.905249 3.858158 47 H 2.674773 8.953369 7.745388 9.091652 8.147056 48 H 2.673746 8.051381 6.632505 8.257197 6.102777 36 37 38 39 40 36 H 0.000000 37 H 1.773665 0.000000 38 H 3.994866 4.833484 0.000000 39 H 3.107736 4.650060 2.423337 0.000000 40 H 4.981443 6.199810 6.001041 4.954767 0.000000 41 H 4.485014 6.254427 4.749651 2.500246 4.304485 42 H 6.164446 6.984965 4.510357 5.242145 4.136435 43 H 6.847255 5.668417 6.567878 8.268147 9.385269 44 H 7.096416 8.254941 3.671503 4.503574 6.644586 45 H 7.963268 6.701241 7.421948 9.227117 11.212716 46 H 5.546562 5.019183 4.234863 5.861279 9.427877 47 H 9.703015 8.516928 8.770005 10.647450 13.296790 48 H 7.853928 7.279274 6.320934 7.922566 11.849940 41 42 43 44 45 41 H 0.000000 42 H 5.990126 0.000000 43 H 10.437905 7.606402 0.000000 44 H 5.421627 4.171629 9.317041 0.000000 45 H 11.591067 9.365896 2.276935 10.297944 0.000000 46 H 8.344735 7.938116 4.777497 7.427411 4.300789 47 H 13.113043 11.278028 4.707912 11.499391 2.458586 48 H 10.366871 10.146523 6.327810 9.036203 4.965732 46 47 48 46 H 0.000000 47 H 4.962930 0.000000 48 H 2.482726 4.311000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884199 0.0626071 0.0600462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0999106509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0455103623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.004120 0.009171 0.004966 Rot= 1.000000 -0.000237 -0.000106 0.000631 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1350 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3352 2811. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26256738 A.U. after 10 cycles NFock= 10 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 -0.000329772 -0.000005794 0.000044056 2 9 -0.000292297 -0.000620354 0.000238939 3 9 0.000066939 -0.000055622 0.000062123 4 8 -0.000154727 0.000175030 0.000077892 5 7 0.000632250 0.001110594 -0.000720785 6 7 0.000338830 0.000245433 0.000196723 7 7 0.001152752 -0.001274315 -0.000524491 8 7 -0.000863799 0.000247830 0.000530889 9 7 -0.000483993 -0.000111446 0.000147583 10 6 -0.000204165 -0.000165841 0.000391245 11 6 -0.000040151 0.000570375 -0.000703722 12 6 0.000439479 0.000326277 -0.000001135 13 6 0.000052868 0.000194400 -0.000729711 14 6 0.000110251 0.000266158 0.000097719 15 6 0.000486953 0.000038398 0.000077260 16 6 0.000002439 -0.000135146 -0.000368930 17 6 0.000414785 -0.000375576 0.000526274 18 6 -0.000282880 -0.000029689 -0.000652166 19 6 -0.000164094 -0.000000741 -0.000254077 20 6 -0.000208184 -0.000120979 0.000243703 21 6 -0.000003233 0.001397887 -0.001293670 22 6 -0.000101419 -0.000050440 0.000139204 23 6 0.000031107 0.000139544 -0.000034443 24 6 -0.000026086 0.000121662 -0.000380234 25 6 -0.000196752 -0.001527815 0.002082324 26 6 -0.000313173 0.000187613 -0.000489780 27 6 -0.000316395 -0.000401843 0.000881168 28 6 -0.000287832 0.000175879 -0.000578513 29 6 0.000394612 -0.000126003 0.000599621 30 6 -0.000035094 -0.000029277 0.000141832 31 6 0.000997556 0.000199732 -0.000276438 32 1 -0.000577635 -0.000077216 0.000364572 33 1 0.000138515 -0.000078725 -0.000099794 34 1 0.000286046 0.000156957 -0.000118718 35 1 0.000047400 0.000125020 0.000071394 36 1 -0.000096228 0.000041214 0.000011159 37 1 0.000109276 -0.000061825 -0.000021551 38 1 -0.000472297 -0.000515791 0.000239243 39 1 0.000250012 0.000101337 0.000067451 40 1 0.000033509 0.000040348 -0.000093604 41 1 0.000006022 0.000001540 0.000151421 42 1 -0.000212628 0.000068515 -0.000172230 43 1 -0.000163483 0.000052355 -0.000094499 44 1 -0.000051188 -0.000078356 0.000205102 45 1 -0.000029753 -0.000086385 0.000062505 46 1 -0.000317595 -0.000103288 0.000055181 47 1 0.000086503 0.000077527 -0.000206290 48 1 0.000146749 -0.000029158 0.000108194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082324 RMS 0.000434403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726255 RMS 0.000417018 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= -7.27D-05 DEPred=-2.13D-04 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00663 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01435 0.01680 Eigenvalues --- 0.01694 0.01700 0.01739 0.01778 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 0.02359 0.02425 Eigenvalues --- 0.02500 0.02558 0.02564 0.03902 0.04686 Eigenvalues --- 0.04809 0.05407 0.05420 0.05638 0.05681 Eigenvalues --- 0.05857 0.06363 0.07011 0.09055 0.12506 Eigenvalues --- 0.13682 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 0.16169 0.16778 Eigenvalues --- 0.16876 0.18133 0.20002 0.21499 0.22003 Eigenvalues --- 0.22264 0.22552 0.23337 0.23630 0.23858 Eigenvalues --- 0.23930 0.24445 0.24638 0.24703 0.24818 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26538 0.26920 0.28053 0.29229 0.29329 Eigenvalues --- 0.29445 0.30934 0.32352 0.32863 0.34359 Eigenvalues --- 0.34437 0.34457 0.34495 0.34719 0.35109 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35497 0.35560 0.35878 0.35882 0.35931 Eigenvalues --- 0.36104 0.39071 0.40976 0.41513 0.42186 Eigenvalues --- 0.42473 0.42925 0.43843 0.45246 0.45641 Eigenvalues --- 0.46547 0.46877 0.47251 0.47356 0.47435 Eigenvalues --- 0.47647 0.47869 0.48192 0.49589 0.51788 Eigenvalues --- 0.52255 0.52658 0.55418 0.56021 0.59603 Eigenvalues --- 0.61269 0.64941 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.85540742D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34115 0.36145 0.29741 Iteration 1 RMS(Cart)= 0.02862057 RMS(Int)= 0.00013470 Iteration 2 RMS(Cart)= 0.00028730 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30621 -0.00018 0.00223 -0.00286 -0.00063 3.30558 R2 3.23562 0.00008 0.00233 -0.00251 -0.00018 3.23544 R3 2.55764 0.00023 0.00245 -0.00260 -0.00015 2.55750 R4 2.53753 -0.00007 -0.00288 0.00322 0.00034 2.53787 R5 2.66395 -0.00069 -0.00339 0.00306 -0.00034 2.66361 R6 1.84552 -0.00042 -0.00033 0.00014 -0.00019 1.84533 R7 2.55416 -0.00147 -0.00098 -0.00035 -0.00133 2.55283 R8 2.72991 -0.00031 -0.00162 0.00176 0.00014 2.73005 R9 2.53311 0.00059 0.00211 -0.00169 0.00041 2.53353 R10 2.45253 -0.00028 -0.00248 0.00258 0.00010 2.45263 R11 2.60149 -0.00083 -0.00156 0.00079 -0.00077 2.60072 R12 2.50060 0.00035 0.00056 -0.00024 0.00032 2.50092 R13 2.50378 -0.00143 -0.00334 0.00244 -0.00091 2.50287 R14 2.55924 -0.00044 -0.00135 0.00087 -0.00047 2.55877 R15 2.19923 -0.00051 -0.00075 0.00064 -0.00012 2.19911 R16 2.94471 -0.00123 -0.00063 -0.00163 -0.00226 2.94246 R17 2.92891 0.00022 -0.00016 0.00025 0.00009 2.92900 R18 2.89558 -0.00003 -0.00061 0.00075 0.00014 2.89572 R19 2.89156 -0.00035 -0.00044 -0.00011 -0.00054 2.89102 R20 2.84022 -0.00028 -0.00081 0.00031 -0.00050 2.83972 R21 2.06762 0.00063 0.00155 -0.00105 0.00050 2.06813 R22 2.06426 0.00010 0.00034 -0.00022 0.00013 2.06438 R23 2.05736 -0.00026 0.00013 -0.00026 -0.00013 2.05723 R24 2.63657 0.00044 -0.00080 0.00142 0.00063 2.63719 R25 2.63936 -0.00079 -0.00083 0.00010 -0.00072 2.63864 R26 2.06183 0.00002 -0.00030 0.00046 0.00016 2.06199 R27 2.06557 0.00008 0.00024 -0.00019 0.00005 2.06562 R28 2.06542 0.00009 0.00016 -0.00004 0.00012 2.06554 R29 2.61862 0.00014 -0.00034 0.00058 0.00024 2.61886 R30 2.63020 0.00007 -0.00048 0.00061 0.00013 2.63033 R31 2.04890 0.00015 0.00032 -0.00022 0.00010 2.04900 R32 2.59482 0.00028 -0.00011 0.00046 0.00036 2.59517 R33 2.77401 -0.00023 -0.00014 -0.00024 -0.00038 2.77364 R34 2.62472 -0.00038 0.00022 -0.00072 -0.00049 2.62423 R35 2.04843 -0.00010 -0.00018 0.00005 -0.00013 2.04830 R36 2.62338 -0.00038 0.00001 -0.00048 -0.00047 2.62291 R37 2.04996 -0.00014 -0.00015 -0.00006 -0.00021 2.04975 R38 2.04241 -0.00009 0.00013 -0.00032 -0.00018 2.04223 R39 2.04357 -0.00018 -0.00031 0.00007 -0.00024 2.04333 R40 2.65320 -0.00034 -0.00148 0.00126 -0.00021 2.65299 R41 2.65440 -0.00107 -0.00134 0.00016 -0.00118 2.65321 R42 2.04351 -0.00020 -0.00025 -0.00006 -0.00031 2.04319 R43 2.61834 0.00028 0.00010 0.00023 0.00034 2.61868 R44 2.05056 0.00009 0.00068 -0.00064 0.00004 2.05060 R45 2.61889 0.00049 0.00032 0.00022 0.00054 2.61943 R46 2.04927 0.00023 0.00056 -0.00025 0.00031 2.04957 R47 2.65325 -0.00070 -0.00120 0.00049 -0.00071 2.65253 R48 2.05082 -0.00004 0.00015 -0.00024 -0.00009 2.05073 R49 2.65103 -0.00036 -0.00089 0.00057 -0.00032 2.65071 R50 2.05118 -0.00011 0.00010 -0.00030 -0.00020 2.05098 R51 2.69839 0.00052 0.00142 -0.00090 0.00052 2.69891 A1 1.56287 -0.00040 -0.00170 0.00118 -0.00052 1.56234 A2 1.86225 -0.00094 0.00024 -0.00295 -0.00271 1.85954 A3 2.09195 -0.00089 -0.00144 0.00019 -0.00125 2.09069 A4 1.91271 0.00040 -0.00069 0.00118 0.00049 1.91320 A5 2.26641 0.00047 0.00188 -0.00155 0.00033 2.26674 A6 1.95528 -0.00006 0.00150 -0.00207 -0.00057 1.95471 A7 1.79379 -0.00143 -0.00173 -0.00122 -0.00295 1.79084 A8 1.79417 -0.00143 -0.00149 -0.00230 -0.00379 1.79038 A9 1.88206 0.00064 -0.00024 -0.00134 -0.00158 1.88048 A10 1.90283 -0.00074 -0.00159 -0.00103 -0.00262 1.90021 A11 1.93670 -0.00062 -0.00101 -0.00063 -0.00163 1.93508 A12 1.92088 -0.00035 0.00090 -0.00073 0.00016 1.92104 A13 1.90931 -0.00062 -0.00308 0.00426 0.00119 1.91050 A14 1.91190 0.00166 0.00492 -0.00057 0.00435 1.91625 A15 1.94301 0.00003 -0.00232 0.00194 -0.00037 1.94264 A16 1.94763 -0.00023 -0.00161 -0.00014 -0.00174 1.94588 A17 1.85650 -0.00005 -0.00017 0.00066 0.00048 1.85698 A18 1.92677 0.00001 -0.00071 -0.00005 -0.00074 1.92603 A19 1.90507 0.00011 0.00331 -0.00171 0.00160 1.90667 A20 1.88212 0.00014 0.00177 -0.00081 0.00095 1.88307 A21 1.91672 -0.00014 0.00112 -0.00145 -0.00032 1.91639 A22 1.90186 -0.00011 -0.00020 -0.00078 -0.00099 1.90087 A23 1.88199 0.00027 0.00207 -0.00057 0.00149 1.88348 A24 1.90137 -0.00024 -0.00402 0.00258 -0.00143 1.89994 A25 1.95509 0.00027 0.00050 0.00094 0.00144 1.95654 A26 1.90614 -0.00006 0.00057 -0.00081 -0.00023 1.90590 A27 2.14092 0.00165 0.00284 -0.00065 0.00220 2.14313 A28 2.10778 -0.00150 -0.00272 0.00082 -0.00188 2.10590 A29 2.03437 -0.00015 -0.00005 -0.00023 -0.00027 2.03410 A30 1.92498 -0.00023 -0.00427 0.00395 -0.00032 1.92466 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00008 1.92874 A32 1.92192 0.00010 0.00111 -0.00081 0.00030 1.92221 A33 1.89802 0.00012 0.00125 -0.00122 0.00003 1.89804 A34 1.89643 0.00003 0.00071 -0.00091 -0.00019 1.89624 A35 1.89296 0.00004 0.00122 -0.00096 0.00026 1.89323 A36 1.98288 0.00041 0.00031 0.00052 0.00083 1.98371 A37 2.12041 -0.00003 0.00117 -0.00155 -0.00036 2.12005 A38 2.17988 -0.00038 -0.00156 0.00106 -0.00048 2.17941 A39 2.08112 0.00068 0.00041 0.00074 0.00116 2.08228 A40 2.04607 -0.00051 -0.00036 -0.00057 -0.00092 2.04515 A41 2.15593 -0.00016 -0.00002 -0.00019 -0.00021 2.15572 A42 2.13213 0.00018 -0.00015 0.00046 0.00031 2.13244 A43 2.05886 -0.00032 -0.00370 0.00364 -0.00007 2.05880 A44 2.09217 0.00014 0.00386 -0.00410 -0.00024 2.09193 A45 2.00242 -0.00002 -0.00072 0.00077 0.00004 2.00246 A46 2.07668 -0.00056 -0.00235 0.00134 -0.00100 2.07567 A47 2.20401 0.00058 0.00305 -0.00212 0.00094 2.20494 A48 2.04812 0.00013 0.00087 -0.00068 0.00019 2.04831 A49 2.11122 -0.00002 0.00059 -0.00068 -0.00009 2.11113 A50 2.12384 -0.00011 -0.00146 0.00135 -0.00010 2.12374 A51 2.06599 0.00011 0.00111 -0.00107 0.00004 2.06603 A52 2.12222 -0.00002 0.00100 -0.00112 -0.00012 2.12210 A53 2.09497 -0.00009 -0.00211 0.00219 0.00008 2.09505 A54 1.92440 0.00073 0.00151 0.00047 0.00199 1.92639 A55 2.14098 -0.00015 -0.00040 0.00026 -0.00014 2.14084 A56 2.21776 -0.00058 -0.00108 -0.00079 -0.00186 2.21590 A57 1.92131 0.00008 0.00062 -0.00040 0.00022 1.92153 A58 2.10936 -0.00009 0.00102 -0.00152 -0.00050 2.10886 A59 2.25245 0.00001 -0.00165 0.00194 0.00029 2.25274 A60 2.06886 -0.00001 0.00057 -0.00065 -0.00007 2.06879 A61 2.08450 0.00013 0.00120 -0.00106 0.00014 2.08464 A62 2.12982 -0.00011 -0.00177 0.00171 -0.00006 2.12976 A63 2.12210 0.00068 0.00225 -0.00093 0.00133 2.12343 A64 2.08447 -0.00051 -0.00232 0.00145 -0.00087 2.08359 A65 2.07661 -0.00018 0.00007 -0.00052 -0.00045 2.07616 A66 1.99950 0.00173 0.00238 0.00182 0.00420 2.00370 A67 2.12402 -0.00076 -0.00064 -0.00117 -0.00181 2.12221 A68 2.15964 -0.00096 -0.00175 -0.00063 -0.00238 2.15726 A69 2.10754 0.00014 0.00013 0.00017 0.00030 2.10784 A70 2.10008 -0.00011 -0.00117 0.00104 -0.00013 2.09995 A71 2.07551 -0.00003 0.00102 -0.00120 -0.00018 2.07533 A72 2.10882 -0.00004 -0.00130 0.00136 0.00005 2.10887 A73 2.07513 -0.00023 -0.00263 0.00219 -0.00044 2.07469 A74 2.09923 0.00027 0.00394 -0.00354 0.00039 2.09962 A75 2.08834 0.00021 0.00121 -0.00087 0.00034 2.08868 A76 2.10040 0.00013 0.00180 -0.00148 0.00032 2.10072 A77 2.09444 -0.00034 -0.00302 0.00235 -0.00067 2.09377 A78 2.08704 0.00039 0.00246 -0.00183 0.00063 2.08767 A79 2.10229 -0.00004 0.00048 -0.00050 -0.00001 2.10227 A80 2.09385 -0.00035 -0.00294 0.00232 -0.00061 2.09324 A81 2.09800 -0.00054 -0.00257 0.00169 -0.00088 2.09712 A82 2.09231 0.00019 0.00058 -0.00019 0.00039 2.09270 A83 2.09287 0.00035 0.00199 -0.00150 0.00049 2.09336 A84 3.13987 0.00017 0.00126 0.00203 0.00329 3.14316 A85 3.14145 -0.00002 -0.00044 0.00009 -0.00035 3.14110 D1 0.00546 -0.00001 -0.00087 0.00123 0.00036 0.00582 D2 -3.13097 0.00007 0.00657 -0.00468 0.00187 -3.12910 D3 -0.00388 -0.00002 0.00061 -0.00228 -0.00167 -0.00555 D4 3.12650 -0.00003 -0.00061 -0.00043 -0.00104 3.12546 D5 -2.84863 -0.00028 0.00293 -0.00400 -0.00107 -2.84971 D6 -0.76341 -0.00075 0.00298 -0.00623 -0.00326 -0.76667 D7 1.34379 0.00044 0.00743 -0.00801 -0.00058 1.34321 D8 3.00302 0.00008 -0.00065 0.00157 0.00092 3.00394 D9 0.01211 0.00011 0.00065 0.00285 0.00350 0.01561 D10 -1.02387 0.00039 0.00035 0.00720 0.00755 -1.01632 D11 1.05755 -0.00006 -0.00400 0.00901 0.00501 1.06256 D12 3.12456 -0.00003 -0.00226 0.00729 0.00503 3.12959 D13 1.93244 0.00031 -0.00160 0.00594 0.00434 1.93678 D14 -2.26933 -0.00013 -0.00595 0.00775 0.00180 -2.26753 D15 -0.20232 -0.00011 -0.00421 0.00603 0.00182 -0.20050 D16 -0.01966 -0.00011 -0.00040 -0.00305 -0.00345 -0.02311 D17 3.13218 -0.00018 -0.00456 0.00199 -0.00257 3.12961 D18 -2.99085 0.00007 0.00149 -0.00184 -0.00035 -2.99119 D19 0.16100 0.00000 -0.00267 0.00320 0.00053 0.16153 D20 -0.00537 0.00005 0.00086 0.00021 0.00107 -0.00430 D21 3.13085 -0.00004 -0.00684 0.00635 -0.00049 3.13036 D22 0.00231 -0.00007 -0.00038 -0.00207 -0.00245 -0.00014 D23 -3.12636 -0.00004 0.00066 -0.00145 -0.00079 -3.12715 D24 -0.00092 -0.00009 -0.00078 -0.00181 -0.00259 -0.00351 D25 3.13325 -0.00006 -0.00127 -0.00000 -0.00127 3.13199 D26 0.01767 0.00003 -0.00009 0.00176 0.00166 0.01934 D27 -3.13473 0.00011 0.00430 -0.00355 0.00075 -3.13398 D28 -0.01038 0.00004 0.00056 0.00009 0.00065 -0.00973 D29 3.13880 -0.00000 0.00105 -0.00175 -0.00070 3.13810 D30 -0.94429 0.00015 0.00942 0.00959 0.01901 -0.92527 D31 1.21711 0.00001 0.00565 0.01085 0.01650 1.23360 D32 -3.01774 0.00003 0.00681 0.01019 0.01700 -3.00075 D33 -3.01801 0.00086 0.01096 0.01205 0.02301 -2.99500 D34 -0.85662 0.00072 0.00719 0.01331 0.02050 -0.83613 D35 1.19171 0.00074 0.00835 0.01264 0.02099 1.21271 D36 1.16372 -0.00058 0.00627 0.01051 0.01679 1.18050 D37 -2.95808 -0.00071 0.00250 0.01177 0.01427 -2.94381 D38 -0.90974 -0.00070 0.00366 0.01111 0.01477 -0.89497 D39 1.25138 -0.00053 -0.01448 -0.00368 -0.01816 1.23322 D40 -0.83034 -0.00016 -0.01247 -0.00343 -0.01590 -0.84624 D41 -2.94107 -0.00011 -0.01079 -0.00477 -0.01556 -2.95663 D42 -2.97085 -0.00040 -0.01519 -0.00635 -0.02154 -2.99239 D43 1.23062 -0.00003 -0.01318 -0.00610 -0.01928 1.21134 D44 -0.88011 0.00003 -0.01151 -0.00744 -0.01894 -0.89906 D45 -0.87096 -0.00034 -0.01531 -0.00191 -0.01721 -0.88817 D46 -2.95267 0.00003 -0.01330 -0.00165 -0.01495 -2.96763 D47 1.21978 0.00009 -0.01162 -0.00299 -0.01462 1.20516 D48 -3.03019 -0.00040 -0.02456 -0.00165 -0.02621 -3.05639 D49 0.09432 -0.00015 -0.01622 -0.00563 -0.02185 0.07247 D50 1.17858 -0.00043 -0.02171 -0.00231 -0.02401 1.15457 D51 -1.98009 -0.00018 -0.01338 -0.00628 -0.01966 -1.99975 D52 -0.92835 -0.00064 -0.02396 -0.00371 -0.02767 -0.95602 D53 2.19616 -0.00039 -0.01562 -0.00769 -0.02331 2.17284 D54 1.12063 -0.00012 0.00008 -0.00471 -0.00463 1.11600 D55 -0.97866 -0.00008 0.00124 -0.00565 -0.00441 -0.98307 D56 -3.06967 -0.00016 -0.00103 -0.00385 -0.00489 -3.07456 D57 -1.05255 0.00016 0.00431 -0.00589 -0.00158 -1.05413 D58 3.13135 0.00020 0.00547 -0.00683 -0.00136 3.12999 D59 1.04034 0.00012 0.00319 -0.00502 -0.00183 1.03851 D60 -3.11841 -0.00009 0.00054 -0.00382 -0.00328 -3.12168 D61 1.06549 -0.00005 0.00170 -0.00476 -0.00306 1.06243 D62 -1.02552 -0.00013 -0.00058 -0.00296 -0.00353 -1.02905 D63 1.89017 -0.00008 0.00045 -0.00458 -0.00414 1.88603 D64 -1.24565 0.00001 0.00873 -0.01119 -0.00246 -1.24811 D65 -2.22248 -0.00020 -0.00420 -0.00221 -0.00641 -2.22890 D66 0.92488 -0.00011 0.00408 -0.00882 -0.00474 0.92014 D67 -0.14264 0.00002 0.00049 -0.00481 -0.00432 -0.14696 D68 3.00472 0.00011 0.00877 -0.01141 -0.00264 3.00208 D69 -0.00516 -0.00019 0.00073 -0.00191 -0.00120 -0.00635 D70 3.12462 0.00006 0.00457 -0.00329 0.00127 3.12589 D71 -3.13034 -0.00042 -0.00727 0.00190 -0.00537 -3.13571 D72 -0.00056 -0.00016 -0.00343 0.00052 -0.00291 -0.00346 D73 -3.12736 -0.00006 -0.00446 0.00379 -0.00068 -3.12804 D74 0.02132 -0.00017 -0.00580 0.00434 -0.00147 0.01984 D75 -0.00184 0.00019 0.00339 0.00005 0.00344 0.00160 D76 -3.13635 0.00009 0.00205 0.00060 0.00265 -3.13371 D77 3.13211 0.00029 0.00487 -0.00191 0.00296 3.13507 D78 -0.00605 0.00023 0.00397 -0.00170 0.00226 -0.00379 D79 0.00210 0.00003 0.00110 -0.00057 0.00053 0.00263 D80 -3.13605 -0.00003 0.00020 -0.00036 -0.00017 -3.13622 D81 0.00256 -0.00009 -0.00109 -0.00054 -0.00163 0.00093 D82 -3.13923 -0.00008 -0.00181 0.00073 -0.00109 -3.14032 D83 3.13694 0.00002 0.00026 -0.00106 -0.00082 3.13612 D84 -0.00486 0.00002 -0.00047 0.00020 -0.00028 -0.00513 D85 0.00183 0.00006 -0.00027 0.00294 0.00267 0.00450 D86 -3.12737 0.00007 0.00105 0.00094 0.00199 -3.12538 D87 3.12939 0.00001 -0.00146 0.00230 0.00085 3.13024 D88 0.00020 0.00002 -0.00014 0.00030 0.00016 0.00036 D89 -2.95560 -0.00003 0.00099 -0.00271 -0.00172 -2.95733 D90 0.18873 -0.00006 0.00157 -0.00430 -0.00273 0.18600 D91 0.20055 0.00002 0.00220 -0.00204 0.00016 0.20072 D92 -2.93830 -0.00001 0.00279 -0.00363 -0.00085 -2.93915 D93 -3.14030 -0.00003 -0.00056 -0.00014 -0.00070 -3.14100 D94 -0.00134 0.00009 0.00144 0.00004 0.00148 0.00015 D95 -0.00217 0.00003 0.00035 -0.00035 0.00000 -0.00217 D96 3.13679 0.00015 0.00235 -0.00017 0.00218 3.13898 D97 3.13804 0.00006 0.00057 0.00067 0.00125 3.13929 D98 -0.00090 -0.00006 -0.00144 0.00049 -0.00095 -0.00185 D99 -0.00336 0.00005 0.00128 -0.00057 0.00072 -0.00264 D100 3.14089 -0.00006 -0.00073 -0.00075 -0.00149 3.13941 D101 -3.13066 -0.00002 0.00123 -0.00207 -0.00084 -3.13150 D102 0.02302 0.00001 0.00267 -0.00292 -0.00026 0.02277 D103 0.00821 0.00001 0.00064 -0.00047 0.00017 0.00837 D104 -3.12130 0.00004 0.00208 -0.00133 0.00075 -3.12055 D105 3.13274 0.00002 -0.00151 0.00223 0.00072 3.13346 D106 -0.00461 -0.00000 -0.00211 0.00248 0.00037 -0.00425 D107 -0.00618 -0.00001 -0.00094 0.00067 -0.00027 -0.00645 D108 3.13965 -0.00003 -0.00154 0.00092 -0.00062 3.13903 D109 -0.00467 0.00000 0.00018 -0.00021 -0.00004 -0.00471 D110 -3.14007 0.00002 0.00044 -0.00006 0.00038 -3.13968 D111 3.12500 -0.00003 -0.00126 0.00065 -0.00061 3.12439 D112 -0.01039 -0.00001 -0.00099 0.00079 -0.00019 -0.01059 D113 0.00066 0.00001 0.00042 -0.00019 0.00024 0.00090 D114 -3.13792 -0.00001 0.00001 -0.00033 -0.00032 -3.13824 D115 3.13796 0.00003 0.00102 -0.00042 0.00059 3.13855 D116 -0.00062 0.00000 0.00060 -0.00057 0.00003 -0.00059 D117 -0.00098 -0.00000 -0.00070 0.00070 0.00000 -0.00098 D118 -3.14053 0.00002 -0.00032 0.00099 0.00067 -3.13986 D119 3.13443 -0.00002 -0.00095 0.00054 -0.00041 3.13403 D120 -0.00511 0.00001 -0.00057 0.00082 0.00025 -0.00486 D121 0.00297 -0.00000 0.00040 -0.00051 -0.00010 0.00287 D122 -3.14067 -0.00003 0.00002 -0.00079 -0.00077 -3.14143 D123 3.14157 0.00002 0.00082 -0.00036 0.00045 -3.14116 D124 -0.00207 -0.00000 0.00043 -0.00065 -0.00021 -0.00228 Item Value Threshold Converged? Maximum Force 0.001726 0.000002 NO RMS Force 0.000417 0.000001 NO Maximum Displacement 0.131301 0.000006 NO RMS Displacement 0.028627 0.000004 NO Predicted change in Energy=-9.284563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757431 -1.646722 2.616686 2 9 0 -3.552509 -1.010952 1.761172 3 9 0 -6.971460 -0.900413 -1.440886 4 8 0 -0.782423 0.264592 -1.225405 5 7 0 -2.122924 1.986159 0.747278 6 7 0 1.554702 -1.067335 0.251303 7 7 0 -1.841008 2.692265 -0.369354 8 7 0 -3.708953 3.487723 0.613720 9 7 0 8.616649 0.950265 -1.717239 10 6 0 -1.500103 -0.222130 -0.114193 11 6 0 -0.874196 -1.588318 0.293567 12 6 0 -1.368840 0.791845 1.050714 13 6 0 -2.978533 -0.421956 -0.464068 14 6 0 -0.800815 -2.544080 -0.898747 15 6 0 0.486922 -1.409746 0.904816 16 6 0 -3.934105 -0.800689 0.479852 17 6 0 -3.436492 -0.213272 -1.766525 18 6 0 2.653019 -0.967299 1.074547 19 6 0 -5.277584 -0.968112 0.183890 20 6 0 -4.774700 -0.370104 -2.115836 21 6 0 -3.243998 2.460718 1.308902 22 6 0 2.406872 -1.243649 2.397050 23 6 0 -5.674628 -0.745557 -1.128079 24 6 0 3.941346 -0.570034 0.494316 25 6 0 -2.820092 3.582042 -0.403365 26 6 0 5.137171 -0.658987 1.224401 27 6 0 3.983637 -0.086318 -0.823069 28 6 0 6.341783 -0.267567 0.662269 29 6 0 5.182496 0.306267 -1.397531 30 6 0 6.368850 0.218426 -0.654293 31 6 0 7.607948 0.621207 -1.239239 32 1 0 -1.532467 -2.014099 1.057186 33 1 0 -0.316170 1.058465 1.169847 34 1 0 -1.744368 0.388147 1.989403 35 1 0 -0.131904 -2.144811 -1.662794 36 1 0 -1.791724 -2.685009 -1.338134 37 1 0 -0.422661 -3.518018 -0.577538 38 1 0 -0.995211 1.214759 -1.299361 39 1 0 -2.711996 0.074470 -2.520173 40 1 0 -5.985596 -1.258857 0.951388 41 1 0 -5.119817 -0.206588 -3.131065 42 1 0 -3.668008 2.040564 2.209791 43 1 0 3.088655 -1.222699 3.236042 44 1 0 -2.884913 4.323231 -1.187875 45 1 0 5.132859 -1.047963 2.237413 46 1 0 3.059328 -0.020437 -1.386667 47 1 0 7.262472 -0.340815 1.232026 48 1 0 5.207654 0.682207 -2.415362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439785 0.000000 3 F 8.761086 4.685576 0.000000 4 O 4.559160 4.268492 6.301416 0.000000 5 N 4.998895 3.471940 6.052162 2.941465 0.000000 6 N 2.562492 5.326019 8.694067 3.068689 4.805700 7 N 5.873255 4.602411 6.354294 2.783346 1.350900 8 N 7.093869 4.645341 5.841326 4.726047 2.188154 9 N 9.343155 12.807580 15.700016 9.436875 11.067310 10 C 3.818851 2.889914 5.670620 1.409523 2.450832 11 C 2.839454 3.108146 6.376376 2.397702 3.813406 12 C 3.594427 2.919458 6.360909 2.408858 1.444681 13 C 4.994849 2.372352 4.138425 2.423609 2.828152 14 C 3.948627 4.122799 6.408777 2.827663 4.998043 15 C 1.749237 4.148419 7.835126 2.992071 4.285824 16 C 5.224207 1.353369 3.595094 3.738425 3.334429 17 C 6.233482 3.618618 3.615827 2.750499 3.589173 18 C 2.536349 6.243552 9.947989 4.313885 5.624914 19 C 6.542203 2.337849 2.348126 4.869512 4.358556 20 C 7.391278 4.115292 2.358504 4.139321 4.558653 21 C 5.881564 3.514572 5.722981 4.159932 1.340685 22 C 1.712122 5.997725 10.139067 5.056538 5.802797 23 C 7.497116 3.594662 1.342982 4.996353 4.857349 24 C 3.975051 7.612962 11.087989 5.095885 6.585855 25 C 7.018501 5.130034 6.196992 3.979111 2.087311 26 C 4.700659 8.713354 12.400846 6.472723 7.741668 27 C 4.967412 8.020395 11.002663 4.795867 6.637111 28 C 6.075097 9.982846 13.493190 7.389237 8.760010 29 C 6.285643 9.381513 12.213788 5.967548 7.796884 30 C 6.757670 10.284902 13.410235 7.174191 8.786325 31 C 8.181763 11.671427 14.659984 8.397958 10.024930 32 H 2.794752 2.362725 6.087964 3.311378 4.055459 33 H 3.250231 3.886649 7.412558 2.566098 2.074498 34 H 3.285297 2.297595 6.383554 3.357915 2.059082 35 H 4.399200 4.970887 6.955379 2.533714 5.180495 36 H 4.818385 3.938087 5.479508 3.119542 5.126252 37 H 3.885542 4.642294 7.105209 3.854517 5.911176 38 H 5.157059 4.567321 6.341099 0.976507 2.460798 39 H 6.433253 4.496055 4.500921 2.331485 3.831162 40 H 6.956441 2.576261 2.612161 5.842288 5.048963 41 H 8.345817 5.199753 2.601284 4.760938 5.369456 42 H 5.774613 3.086479 5.734944 4.825065 2.128189 43 H 2.449082 6.806258 11.098804 6.091125 6.606911 44 H 7.961262 6.131563 6.637043 4.571041 3.128474 45 H 4.432463 8.698493 12.651727 6.978859 8.004547 46 H 4.895954 7.389614 10.069459 3.855684 5.952805 47 H 6.777775 10.848636 14.493531 8.433614 9.681707 48 H 7.109846 9.851430 12.320110 6.121391 8.089497 6 7 8 9 10 6 N 0.000000 7 N 5.103983 0.000000 8 N 6.970362 2.255750 0.000000 9 N 7.603746 10.687092 12.798145 0.000000 10 C 3.190579 2.945338 4.378570 10.309847 0.000000 11 C 2.484503 4.438195 5.822760 10.028155 1.557081 12 C 3.555658 2.418911 3.596505 10.363235 1.549962 13 C 4.634489 3.316822 4.120768 11.743154 1.532350 14 C 3.008629 5.364845 6.864944 10.078144 2.548722 15 C 1.297875 4.885618 6.455641 8.862127 2.529246 16 C 5.500031 4.159680 4.296404 12.861356 2.571378 17 C 5.450969 3.597193 4.408759 12.109271 2.545560 18 C 1.376241 5.972733 7.780377 6.858279 4.383698 19 C 6.833339 5.051188 4.743398 14.154299 3.861956 20 C 6.793438 4.586376 4.844493 13.462186 3.840762 21 C 6.049231 2.199668 1.324462 12.333448 3.502005 22 C 2.315493 6.417857 7.935329 7.765434 4.755449 23 C 7.366780 5.204894 4.981807 14.403594 4.327655 24 C 2.449987 6.695082 8.660642 5.390801 5.486410 25 C 6.417485 1.323430 1.354042 11.808961 4.037043 26 C 3.734669 7.903538 9.788873 4.832154 6.784990 27 C 2.831324 6.469379 8.603142 4.831029 5.531036 28 C 4.870797 8.762586 10.729485 3.510013 7.880364 29 C 4.215012 7.488640 9.655291 3.508611 6.825196 30 C 5.064515 8.579209 10.670439 2.591918 7.899761 31 C 6.458691 9.712299 11.820432 1.163718 9.215940 32 H 3.328126 4.927482 5.933278 10.931123 2.141105 33 H 2.977064 2.713590 4.209696 9.388409 2.165729 34 H 4.002909 3.298792 3.919115 11.018432 2.203910 35 H 2.769361 5.290683 7.050052 9.280066 2.822559 36 H 4.042493 5.464068 6.751897 11.031462 2.765656 37 H 3.256193 6.373591 7.829381 10.147591 3.498350 38 H 3.756936 1.939924 4.023759 9.624574 1.929816 39 H 5.214356 3.498213 4.739778 11.390782 2.710239 40 H 7.575149 5.876507 5.275143 15.007576 4.725453 41 H 7.531965 5.175034 5.446272 13.857406 4.712121 42 H 6.385249 3.227171 2.154852 12.943072 3.901345 43 H 3.359437 7.254474 8.675951 7.734047 5.769049 44 H 7.130190 2.102324 2.150083 11.997626 4.871426 45 H 4.092458 8.331827 10.069084 5.636398 7.085777 46 H 2.458219 5.692711 7.881519 5.651138 4.737962 47 H 5.836805 9.728172 11.636673 3.492685 8.866179 48 H 4.849336 7.609869 9.826094 3.490054 7.148931 11 12 13 14 15 11 C 0.000000 12 C 2.546197 0.000000 13 C 2.522428 2.521703 0.000000 14 C 1.529862 3.905309 3.071613 0.000000 15 C 1.502716 2.883078 3.854731 2.489542 0.000000 16 C 3.165139 3.072887 1.395543 3.841543 4.482971 17 C 3.563718 3.636245 1.396306 3.623878 4.894976 18 C 3.665630 4.389818 5.863371 4.278913 2.217329 19 C 4.448203 4.373456 2.450260 4.867981 5.826174 20 C 4.743753 4.793437 2.440746 4.690334 6.155474 21 C 4.800163 2.523494 3.394658 5.990898 5.391062 22 C 3.912652 4.495759 6.153353 4.779399 2.437326 23 C 5.076955 5.064638 2.795453 5.200128 6.522155 24 C 4.926119 5.510206 6.987500 5.322178 3.578642 25 C 5.568200 3.464922 4.007592 6.469332 6.129081 26 C 6.153588 6.668077 8.292874 6.581870 4.721291 27 C 5.205903 5.738575 6.979494 5.379340 4.118746 28 C 7.345112 7.792749 9.389396 7.657413 5.970159 29 C 6.567556 7.010684 8.246457 6.646298 5.503992 30 C 7.524924 7.944036 9.371224 7.687346 6.299115 31 C 8.898217 9.265836 10.665958 8.991233 7.709135 32 H 1.094406 2.810718 2.634433 2.154500 2.113384 33 H 2.843365 1.092425 3.456805 4.182379 2.609074 34 H 2.745810 1.088637 2.863381 4.222518 3.063887 35 H 2.165186 4.185341 3.536732 1.091157 2.741512 36 H 2.169571 4.239568 2.700725 1.093079 3.442288 37 H 2.164821 4.703337 4.016336 1.093038 2.733044 38 H 3.226346 2.416880 2.703723 3.785122 3.734052 39 H 3.749601 3.882000 2.131912 3.624698 4.915946 40 H 5.164076 5.052690 3.427294 5.653030 6.474444 41 H 5.626951 5.705608 3.427004 5.394524 7.012235 42 H 4.964482 2.861632 3.699852 6.237208 5.556172 43 H 4.949346 5.357547 7.151418 5.828423 3.498374 44 H 6.417481 4.447521 4.800985 7.182410 6.972493 45 H 6.336815 6.860410 8.572313 6.876216 4.846796 46 H 4.555661 5.119501 6.121124 4.637622 3.714613 47 H 8.285068 8.707201 10.380824 8.626191 6.867151 48 H 7.034379 7.434781 8.487660 6.986469 6.138825 16 17 18 19 20 16 C 0.000000 17 C 2.374634 0.000000 18 C 6.616013 6.761833 0.000000 19 C 1.385843 2.786310 7.980460 0.000000 20 C 2.762172 1.391911 8.105936 2.428836 0.000000 21 C 3.435164 4.079893 6.825031 4.142222 4.699514 22 C 6.639266 7.248581 1.373307 8.001554 8.526675 23 C 2.370211 2.387508 8.616870 1.388682 1.387984 24 C 7.878842 7.724712 1.467744 9.232741 9.100677 25 C 4.607541 4.079530 7.268815 5.204618 4.729959 26 C 9.102883 9.091314 2.507692 10.471167 10.463547 27 C 8.055965 7.480945 2.479439 9.357443 8.857778 28 C 10.291325 10.075546 3.777112 11.650292 11.458820 29 C 9.373491 8.642513 3.759174 10.655431 10.005958 30 C 10.415170 9.877659 4.266407 11.736689 11.254385 31 C 11.755682 11.088464 5.694583 13.060941 12.453156 32 H 2.752007 3.852484 4.314440 3.985303 4.825232 33 H 4.125773 4.469452 3.595676 5.449290 5.719704 34 H 2.913250 4.163169 4.691611 4.193201 5.158570 35 H 4.566654 3.829087 4.078648 5.592217 4.991031 36 H 3.383124 2.999711 5.341096 4.173190 3.855094 37 H 4.564229 4.627981 4.323814 5.536431 5.587124 38 H 3.983055 2.866595 4.868922 5.030277 4.178871 39 H 3.355533 1.084285 6.541459 3.870552 2.148460 40 H 2.154270 3.870172 8.644411 1.083912 3.415262 41 H 3.846763 2.166933 8.870335 3.404957 1.084681 42 H 3.337097 4.576512 7.091643 3.968268 5.074164 43 H 7.556047 8.283849 2.219700 8.909232 9.549967 44 H 5.489688 4.606401 7.986047 5.966987 5.143909 45 H 9.239048 9.495367 2.740140 10.611346 10.842969 46 H 7.280164 6.509773 2.668184 8.536325 7.875655 47 H 11.231233 11.111949 4.654497 12.599409 12.494101 48 H 9.703247 8.714593 4.628876 10.927941 10.042134 21 22 23 24 25 21 C 0.000000 22 C 6.843883 0.000000 23 C 4.703939 8.830927 0.000000 24 C 7.840802 2.535501 9.753458 0.000000 25 C 2.090197 7.645310 5.234664 7.985149 0.000000 26 C 8.943361 3.028443 11.065110 1.403900 9.162641 27 C 7.954333 3.767595 9.685541 1.404020 7.741043 28 C 9.987436 4.409731 12.158452 2.425240 9.994749 29 C 9.108910 4.950270 10.911283 2.426405 8.704050 30 C 10.064237 5.210147 12.091282 2.798883 9.788439 31 C 11.297857 6.614490 13.353173 4.227084 10.872408 32 H 4.797571 4.231692 4.852018 5.689005 5.925199 33 H 3.249281 3.771036 6.103117 4.608123 3.887552 34 H 2.647173 4.479032 5.143046 5.956571 4.133217 35 H 6.302937 4.872351 5.741570 4.870771 6.450533 36 H 5.966105 5.801493 4.345405 6.379584 6.419289 37 H 6.874874 4.693313 5.964293 5.374388 7.495924 38 H 3.662307 5.592977 5.076330 5.547284 3.120421 39 H 4.543019 7.219371 3.374545 7.332768 4.098247 40 H 4.634588 8.516084 2.164338 9.961304 5.940545 41 H 5.508768 9.396094 2.147150 9.766276 5.204114 42 H 1.080701 6.908349 4.788567 8.225591 3.150190 43 H 7.575218 1.081284 9.801447 2.944506 8.440623 44 H 3.135569 8.476132 5.786078 8.565723 1.081211 45 H 9.129332 2.737660 11.323416 2.164834 9.573927 46 H 7.290689 4.029697 8.767819 2.148979 6.965078 47 H 10.873841 5.074372 13.156842 3.409786 10.941728 48 H 9.405513 5.891741 11.050777 3.411432 8.769372 26 27 28 29 30 26 C 0.000000 27 C 2.418828 0.000000 28 C 1.385746 2.792836 0.000000 29 C 2.794333 1.386143 2.432284 0.000000 30 C 2.411718 2.410518 1.403659 1.402695 0.000000 31 C 3.716606 3.716103 2.451291 2.450931 1.428201 32 H 6.807963 6.138331 8.075280 7.516679 8.387142 33 H 5.717652 4.875508 6.807667 6.114946 6.980161 34 H 7.002663 6.398840 8.220528 7.710997 8.534767 35 H 6.189242 4.677628 7.130118 5.858413 6.990119 36 H 7.660348 6.353997 8.717773 7.588874 8.688645 37 H 6.506364 5.590377 7.606593 6.834862 7.751873 38 H 6.891038 5.168034 7.738007 6.244923 7.459101 39 H 8.727498 6.909234 9.602908 7.977285 9.271677 40 H 11.142276 10.193583 12.370550 11.519258 12.545633 41 H 11.152603 9.392240 12.073167 10.459724 11.760294 42 H 9.262275 8.501149 10.388369 9.713495 10.595362 43 H 2.925899 4.309146 4.256692 5.309605 5.288783 44 H 9.746558 8.170323 10.470452 9.014601 10.137369 45 H 1.085133 3.407642 2.133446 3.879332 3.390189 46 H 3.397478 1.084588 3.877335 2.148185 3.397994 47 H 2.149000 3.878008 1.085200 3.414614 2.160906 48 H 3.879646 2.150406 3.414694 1.085332 2.159823 31 32 33 34 35 31 C 0.000000 32 H 9.785990 0.000000 33 H 8.293765 3.306467 0.000000 34 H 9.896679 2.585482 1.777849 0.000000 35 H 8.230162 3.062182 4.280046 4.728051 0.000000 36 H 9.964672 2.500979 4.741396 4.529794 1.775450 37 H 9.058793 2.483096 4.899887 4.857389 1.774265 38 H 8.623820 4.033297 2.565641 3.472822 3.487707 39 H 10.413500 4.307076 4.508268 4.622875 3.509585 40 H 13.896688 4.517957 6.128629 4.666702 6.471829 41 H 12.894195 5.803242 6.570634 6.161701 5.549037 42 H 11.876766 4.725392 3.644286 2.545475 6.709569 43 H 6.622095 5.169961 4.589739 5.244716 5.934719 44 H 11.126893 6.857927 4.776608 5.184671 7.045578 45 H 4.582500 6.837611 5.938741 7.029948 6.643223 46 H 4.596019 5.570609 4.369643 5.885599 3.843588 47 H 2.674321 8.954407 7.706989 9.067975 8.143168 48 H 2.673649 8.047229 6.596054 8.235231 6.088454 36 37 38 39 40 36 H 0.000000 37 H 1.773906 0.000000 38 H 3.980469 4.821620 0.000000 39 H 3.139879 4.681971 2.395411 0.000000 40 H 4.986420 6.195778 6.007378 4.954386 0.000000 41 H 4.520329 6.288826 4.731569 2.499956 4.303866 42 H 6.199940 7.014223 4.487755 5.210762 4.223857 43 H 6.846864 5.669324 6.571838 8.274311 9.357510 44 H 7.094580 8.241382 3.639505 4.456107 6.734269 45 H 7.963310 6.699920 7.428453 9.243172 11.194569 46 H 5.534890 5.001201 4.239412 5.882348 9.423949 47 H 9.699456 8.510607 8.775937 10.664965 13.282803 48 H 7.841547 7.260850 6.324919 7.943626 11.848695 41 42 43 44 45 41 H 0.000000 42 H 5.973456 0.000000 43 H 10.437986 7.573280 0.000000 44 H 5.412027 4.167486 9.274260 0.000000 45 H 11.603699 9.327112 2.281789 10.240458 0.000000 46 H 8.365165 7.901853 4.776582 7.364846 4.299918 47 H 13.129191 11.229532 4.713231 11.427102 2.458885 48 H 10.390324 10.100225 6.329075 8.958427 4.964615 46 47 48 46 H 0.000000 47 H 4.962522 0.000000 48 H 2.483391 4.309559 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875015 0.0628633 0.0601160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2373162559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1830612305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-22122.chk" B after Tr= -0.001081 -0.004011 0.001515 Rot= 1.000000 0.000096 -0.000046 -0.000118 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 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3397 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1534 431. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26264590 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 -0.000209169 0.000033537 0.000002394 2 9 0.000243021 -0.000029821 0.000085603 3 9 0.000171234 0.000016494 0.000077600 4 8 0.000078885 -0.000466882 0.000223796 5 7 -0.000074148 -0.000341218 -0.000034027 6 7 0.000021606 -0.000037111 0.000272916 7 7 -0.000057245 0.000226127 0.000271571 8 7 0.000272941 -0.000257567 -0.000136003 9 7 -0.000316867 -0.000126978 0.000209771 10 6 0.000029146 -0.000136329 -0.000077155 11 6 0.000051621 0.000311861 -0.000351169 12 6 -0.000092995 0.000166999 -0.000205863 13 6 0.000085012 0.000024875 -0.000188852 14 6 -0.000020331 0.000128709 -0.000032099 15 6 0.000378039 -0.000293532 -0.000025802 16 6 0.000049881 0.000081805 -0.000032368 17 6 0.000129364 -0.000065546 0.000199122 18 6 -0.000137867 0.000240321 -0.000204025 19 6 0.000003733 0.000026361 -0.000141994 20 6 -0.000082204 -0.000078642 0.000139049 21 6 0.000178707 0.000528539 -0.000148221 22 6 0.000114892 -0.000126985 0.000018477 23 6 -0.000218350 0.000007870 -0.000159805 24 6 0.000118110 0.000013588 -0.000138618 25 6 -0.000412504 0.000012493 0.000136374 26 6 -0.000146990 0.000136559 -0.000314671 27 6 -0.000124568 -0.000130724 0.000288993 28 6 -0.000312198 0.000042029 -0.000265041 29 6 0.000182080 -0.000117526 0.000422126 30 6 0.000041294 -0.000031616 0.000098031 31 6 0.000558087 0.000227552 -0.000376198 32 1 -0.000121564 -0.000100680 0.000177706 33 1 0.000017876 -0.000044881 -0.000040895 34 1 -0.000182141 -0.000111918 0.000027669 35 1 -0.000052952 0.000051979 0.000164101 36 1 -0.000149920 0.000053404 -0.000028283 37 1 0.000011673 -0.000040184 0.000012300 38 1 0.000046188 0.000222563 -0.000038933 39 1 0.000108404 -0.000019059 0.000047333 40 1 0.000018050 0.000011643 -0.000044286 41 1 -0.000016751 -0.000000213 0.000072989 42 1 -0.000086717 0.000020139 0.000028194 43 1 -0.000024780 0.000021213 -0.000068861 44 1 -0.000026318 0.000028097 0.000027366 45 1 -0.000043200 -0.000066406 0.000079578 46 1 -0.000161902 -0.000063198 0.000050474 47 1 0.000070510 0.000047953 -0.000106265 48 1 0.000091328 0.000004306 0.000025904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558087 RMS 0.000168511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509951 RMS 0.000142141 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= -7.85D-05 DEPred=-9.28D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 5.0454D-01 2.9866D-01 Trust test= 8.46D-01 RLast= 9.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00329 0.00388 0.00671 0.00745 Eigenvalues --- 0.01070 0.01189 0.01280 0.01444 0.01677 Eigenvalues --- 0.01694 0.01708 0.01766 0.01792 0.01802 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 0.02373 0.02442 Eigenvalues --- 0.02501 0.02565 0.02585 0.03933 0.04658 Eigenvalues --- 0.04831 0.05407 0.05525 0.05637 0.05679 Eigenvalues --- 0.05946 0.06385 0.07104 0.09117 0.12554 Eigenvalues --- 0.14652 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 0.16101 0.16854 Eigenvalues --- 0.17020 0.18360 0.20057 0.21876 0.22122 Eigenvalues --- 0.22390 0.22628 0.23311 0.23635 0.23920 Eigenvalues --- 0.24076 0.24138 0.24662 0.24758 0.24884 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25146 Eigenvalues --- 0.25862 0.26815 0.27857 0.29284 0.29287 Eigenvalues --- 0.29534 0.31933 0.32776 0.33166 0.34310 Eigenvalues --- 0.34446 0.34464 0.34499 0.34795 0.35247 Eigenvalues --- 0.35296 0.35329 0.35346 0.35381 0.35450 Eigenvalues --- 0.35494 0.35550 0.35880 0.35886 0.35942 Eigenvalues --- 0.36027 0.39152 0.41062 0.41527 0.42262 Eigenvalues --- 0.42855 0.42973 0.43962 0.45295 0.45510 Eigenvalues --- 0.46501 0.46632 0.47087 0.47376 0.47585 Eigenvalues --- 0.47726 0.47920 0.48030 0.49233 0.51785 Eigenvalues --- 0.52542 0.52807 0.55084 0.56276 0.59122 Eigenvalues --- 0.61275 0.64946 1.25957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.42905997D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36767 0.36773 0.23507 0.02954 Iteration 1 RMS(Cart)= 0.02082787 RMS(Int)= 0.00004060 Iteration 2 RMS(Cart)= 0.00013572 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30558 -0.00006 0.00102 -0.00122 -0.00019 3.30538 R2 3.23544 0.00020 0.00074 -0.00034 0.00040 3.23585 R3 2.55750 0.00015 0.00076 -0.00055 0.00021 2.55770 R4 2.53787 -0.00019 -0.00100 0.00080 -0.00020 2.53767 R5 2.66361 -0.00016 -0.00067 0.00026 -0.00041 2.66321 R6 1.84533 0.00021 -0.00002 0.00020 0.00018 1.84551 R7 2.55283 0.00000 0.00069 -0.00102 -0.00033 2.55250 R8 2.73005 0.00026 -0.00064 0.00103 0.00039 2.73044 R9 2.53353 0.00008 0.00022 0.00003 0.00026 2.53378 R10 2.45263 -0.00025 -0.00072 0.00043 -0.00029 2.45234 R11 2.60072 -0.00034 0.00015 -0.00080 -0.00065 2.60007 R12 2.50092 0.00012 -0.00011 0.00034 0.00023 2.50115 R13 2.50287 -0.00027 -0.00022 -0.00039 -0.00061 2.50226 R14 2.55877 -0.00043 0.00004 -0.00069 -0.00065 2.55812 R15 2.19911 -0.00040 -0.00012 -0.00012 -0.00024 2.19887 R16 2.94246 -0.00024 0.00136 -0.00245 -0.00109 2.94137 R17 2.92900 0.00004 0.00002 0.00006 0.00008 2.92908 R18 2.89572 -0.00048 -0.00029 -0.00064 -0.00094 2.89478 R19 2.89102 -0.00022 0.00025 -0.00084 -0.00059 2.89043 R20 2.83972 0.00006 0.00018 -0.00023 -0.00004 2.83968 R21 2.06813 0.00024 0.00015 0.00041 0.00056 2.06869 R22 2.06438 0.00000 -0.00000 0.00005 0.00005 2.06443 R23 2.05723 0.00013 0.00003 0.00017 0.00020 2.05742 R24 2.63719 -0.00027 -0.00064 0.00041 -0.00022 2.63697 R25 2.63864 -0.00036 0.00026 -0.00091 -0.00066 2.63798 R26 2.06199 -0.00013 -0.00022 0.00003 -0.00018 2.06180 R27 2.06562 0.00014 0.00004 0.00021 0.00025 2.06587 R28 2.06554 0.00004 -0.00004 0.00015 0.00011 2.06565 R29 2.61886 0.00004 -0.00026 0.00035 0.00009 2.61896 R30 2.63033 0.00009 -0.00022 0.00035 0.00013 2.63046 R31 2.04900 0.00004 0.00004 0.00005 0.00009 2.04909 R32 2.59517 0.00005 -0.00028 0.00043 0.00015 2.59532 R33 2.77364 -0.00006 0.00024 -0.00044 -0.00019 2.77344 R34 2.62423 -0.00004 0.00041 -0.00056 -0.00015 2.62408 R35 2.04830 -0.00005 0.00005 -0.00016 -0.00012 2.04818 R36 2.62291 -0.00010 0.00033 -0.00056 -0.00022 2.62269 R37 2.04975 -0.00006 0.00011 -0.00027 -0.00016 2.04959 R38 2.04223 0.00005 0.00017 -0.00014 0.00003 2.04226 R39 2.04333 -0.00007 0.00009 -0.00027 -0.00018 2.04315 R40 2.65299 -0.00026 -0.00024 -0.00020 -0.00044 2.65255 R41 2.65321 -0.00045 0.00050 -0.00141 -0.00091 2.65231 R42 2.04319 0.00000 0.00017 -0.00025 -0.00008 2.04311 R43 2.61868 0.00007 -0.00022 0.00039 0.00017 2.61885 R44 2.05060 0.00010 0.00015 0.00005 0.00020 2.05080 R45 2.61943 0.00020 -0.00030 0.00069 0.00039 2.61982 R46 2.04957 0.00011 -0.00007 0.00034 0.00027 2.04984 R47 2.65253 -0.00032 0.00020 -0.00083 -0.00063 2.65190 R48 2.05073 0.00000 0.00010 -0.00012 -0.00001 2.05072 R49 2.65071 -0.00022 -0.00001 -0.00038 -0.00039 2.65032 R50 2.05098 -0.00002 0.00017 -0.00025 -0.00008 2.05090 R51 2.69891 0.00030 0.00000 0.00060 0.00060 2.69951 A1 1.56234 -0.00013 -0.00007 -0.00032 -0.00038 1.56196 A2 1.85954 0.00014 0.00177 -0.00190 -0.00012 1.85942 A3 2.09069 0.00038 0.00028 0.00035 0.00063 2.09132 A4 1.91320 -0.00032 -0.00040 -0.00012 -0.00052 1.91268 A5 2.26674 -0.00005 0.00036 -0.00029 0.00008 2.26682 A6 1.95471 0.00015 0.00081 -0.00068 0.00013 1.95484 A7 1.79084 0.00011 0.00164 -0.00205 -0.00042 1.79042 A8 1.79038 0.00008 0.00244 -0.00340 -0.00096 1.78942 A9 1.88048 -0.00024 0.00143 -0.00274 -0.00130 1.87918 A10 1.90021 0.00008 0.00112 -0.00070 0.00043 1.90064 A11 1.93508 0.00022 0.00021 0.00017 0.00038 1.93545 A12 1.92104 0.00036 0.00015 0.00111 0.00126 1.92230 A13 1.91050 -0.00018 -0.00210 0.00104 -0.00105 1.90944 A14 1.91625 -0.00023 -0.00076 0.00105 0.00029 1.91654 A15 1.94264 -0.00038 -0.00033 -0.00140 -0.00172 1.94092 A16 1.94588 0.00023 0.00090 -0.00065 0.00025 1.94613 A17 1.85698 0.00008 -0.00060 0.00112 0.00052 1.85750 A18 1.92603 0.00007 0.00046 -0.00067 -0.00022 1.92581 A19 1.90667 0.00005 -0.00037 0.00067 0.00030 1.90697 A20 1.88307 -0.00004 -0.00012 0.00110 0.00099 1.88406 A21 1.91639 0.00051 0.00050 0.00081 0.00132 1.91771 A22 1.90087 -0.00002 0.00019 0.00053 0.00072 1.90159 A23 1.88348 -0.00025 -0.00007 -0.00084 -0.00090 1.88258 A24 1.89994 -0.00016 -0.00028 -0.00023 -0.00052 1.89942 A25 1.95654 -0.00021 -0.00053 -0.00033 -0.00086 1.95568 A26 1.90590 0.00013 0.00021 0.00008 0.00030 1.90620 A27 2.14313 -0.00035 -0.00045 0.00024 -0.00020 2.14292 A28 2.10590 0.00018 0.00027 -0.00033 -0.00006 2.10584 A29 2.03410 0.00017 0.00018 0.00010 0.00028 2.03438 A30 1.92466 -0.00018 -0.00091 -0.00003 -0.00094 1.92372 A31 1.92874 -0.00008 0.00005 -0.00034 -0.00029 1.92844 A32 1.92221 0.00005 0.00008 0.00031 0.00039 1.92261 A33 1.89804 0.00010 0.00032 -0.00009 0.00023 1.89827 A34 1.89624 0.00006 0.00034 -0.00013 0.00022 1.89645 A35 1.89323 0.00004 0.00014 0.00028 0.00042 1.89365 A36 1.98371 0.00006 -0.00052 0.00083 0.00031 1.98402 A37 2.12005 0.00020 0.00061 -0.00020 0.00041 2.12046 A38 2.17941 -0.00026 -0.00011 -0.00064 -0.00075 2.17865 A39 2.08228 -0.00023 -0.00062 0.00039 -0.00023 2.08205 A40 2.04515 0.00029 0.00049 -0.00004 0.00045 2.04560 A41 2.15572 -0.00006 0.00012 -0.00034 -0.00022 2.15551 A42 2.13244 -0.00008 -0.00022 0.00005 -0.00017 2.13227 A43 2.05880 -0.00007 -0.00105 0.00064 -0.00042 2.05838 A44 2.09193 0.00016 0.00128 -0.00069 0.00059 2.09252 A45 2.00246 -0.00006 -0.00023 0.00008 -0.00015 2.00231 A46 2.07567 -0.00020 0.00013 -0.00090 -0.00077 2.07490 A47 2.20494 0.00025 0.00012 0.00081 0.00093 2.20587 A48 2.04831 0.00002 0.00011 0.00003 0.00014 2.04845 A49 2.11113 0.00001 0.00021 -0.00017 0.00003 2.11116 A50 2.12374 -0.00003 -0.00031 0.00015 -0.00017 2.12357 A51 2.06603 0.00004 0.00024 -0.00005 0.00019 2.06622 A52 2.12210 0.00001 0.00036 -0.00029 0.00006 2.12217 A53 2.09505 -0.00006 -0.00059 0.00034 -0.00025 2.09480 A54 1.92639 0.00019 -0.00118 0.00216 0.00099 1.92737 A55 2.14084 -0.00001 0.00002 0.00001 0.00004 2.14088 A56 2.21590 -0.00017 0.00117 -0.00217 -0.00100 2.21489 A57 1.92153 -0.00002 0.00001 0.00010 0.00011 1.92164 A58 2.10886 0.00004 0.00063 -0.00064 -0.00001 2.10884 A59 2.25274 -0.00002 -0.00064 0.00053 -0.00011 2.25263 A60 2.06879 -0.00000 0.00020 -0.00022 -0.00002 2.06877 A61 2.08464 0.00008 0.00022 0.00003 0.00025 2.08488 A62 2.12976 -0.00008 -0.00042 0.00020 -0.00022 2.12954 A63 2.12343 0.00025 -0.00038 0.00138 0.00100 2.12443 A64 2.08359 -0.00018 0.00004 -0.00074 -0.00070 2.08289 A65 2.07616 -0.00007 0.00034 -0.00064 -0.00030 2.07586 A66 2.00370 -0.00005 -0.00245 0.00341 0.00096 2.00466 A67 2.12221 0.00007 0.00116 -0.00141 -0.00024 2.12197 A68 2.15726 -0.00002 0.00128 -0.00201 -0.00072 2.15653 A69 2.10784 0.00006 -0.00018 0.00039 0.00021 2.10805 A70 2.09995 -0.00008 -0.00022 -0.00009 -0.00031 2.09964 A71 2.07533 0.00002 0.00040 -0.00030 0.00010 2.07543 A72 2.10887 -0.00005 -0.00038 0.00021 -0.00018 2.10870 A73 2.07469 -0.00012 -0.00037 -0.00029 -0.00066 2.07403 A74 2.09962 0.00018 0.00075 0.00009 0.00084 2.10046 A75 2.08868 0.00015 0.00007 0.00041 0.00048 2.08916 A76 2.10072 0.00006 0.00024 0.00022 0.00046 2.10117 A77 2.09377 -0.00021 -0.00031 -0.00062 -0.00094 2.09283 A78 2.08767 0.00022 0.00019 0.00062 0.00082 2.08849 A79 2.10227 -0.00002 0.00014 -0.00007 0.00007 2.10234 A80 2.09324 -0.00021 -0.00033 -0.00055 -0.00089 2.09235 A81 2.09712 -0.00031 -0.00005 -0.00099 -0.00103 2.09609 A82 2.09270 0.00015 -0.00013 0.00060 0.00047 2.09317 A83 2.09336 0.00016 0.00018 0.00038 0.00056 2.09393 A84 3.14316 -0.00013 -0.00134 -0.00234 -0.00368 3.13948 A85 3.14110 0.00000 0.00004 -0.00001 0.00003 3.14113 D1 0.00582 -0.00002 -0.00079 -0.00041 -0.00120 0.00462 D2 -3.12910 0.00005 0.00039 0.00229 0.00268 -3.12642 D3 -0.00555 0.00005 0.00169 -0.00052 0.00117 -0.00438 D4 3.12546 -0.00001 0.00071 -0.00086 -0.00015 3.12530 D5 -2.84971 -0.00016 -0.00066 0.00091 0.00026 -2.84945 D6 -0.76667 0.00018 0.00097 0.00029 0.00126 -0.76541 D7 1.34321 0.00008 0.00089 0.00124 0.00213 1.34534 D8 3.00394 -0.00008 -0.00098 -0.00023 -0.00120 3.00274 D9 0.01561 -0.00013 -0.00252 0.00018 -0.00234 0.01328 D10 -1.01632 -0.00006 -0.00511 0.00634 0.00122 -1.01510 D11 1.06256 0.00003 -0.00505 0.00685 0.00181 1.06437 D12 3.12959 0.00004 -0.00473 0.00677 0.00204 3.13163 D13 1.93678 -0.00001 -0.00329 0.00587 0.00258 1.93935 D14 -2.26753 0.00008 -0.00323 0.00639 0.00316 -2.26437 D15 -0.20050 0.00008 -0.00291 0.00630 0.00340 -0.19710 D16 -0.02311 0.00013 0.00266 -0.00028 0.00238 -0.02073 D17 3.12961 0.00004 0.00047 -0.00019 0.00028 3.12989 D18 -2.99119 0.00003 0.00093 0.00011 0.00104 -2.99015 D19 0.16153 -0.00006 -0.00125 0.00020 -0.00106 0.16047 D20 -0.00430 -0.00001 -0.00036 0.00123 0.00086 -0.00344 D21 3.13036 -0.00008 -0.00159 -0.00158 -0.00317 3.12719 D22 -0.00014 0.00004 0.00175 -0.00168 0.00007 -0.00007 D23 -3.12715 0.00001 0.00068 -0.00093 -0.00025 -3.12740 D24 -0.00351 0.00008 0.00167 -0.00008 0.00159 -0.00192 D25 3.13199 0.00002 0.00062 -0.00039 0.00023 3.13222 D26 0.01934 -0.00007 -0.00148 0.00018 -0.00130 0.01804 D27 -3.13398 0.00002 0.00082 0.00010 0.00092 -3.13306 D28 -0.00973 -0.00001 -0.00017 -0.00005 -0.00023 -0.00996 D29 3.13810 0.00005 0.00090 0.00027 0.00116 3.13926 D30 -0.92527 -0.00005 -0.01350 -0.00062 -0.01412 -0.93940 D31 1.23360 -0.00008 -0.01248 -0.00300 -0.01548 1.21812 D32 -3.00075 0.00004 -0.01250 -0.00135 -0.01385 -3.01460 D33 -2.99500 -0.00022 -0.01579 0.00121 -0.01458 -3.00958 D34 -0.83613 -0.00024 -0.01477 -0.00117 -0.01594 -0.85207 D35 1.21271 -0.00012 -0.01479 0.00048 -0.01431 1.19840 D36 1.18050 -0.00004 -0.01361 -0.00145 -0.01506 1.16544 D37 -2.94381 -0.00006 -0.01259 -0.00383 -0.01642 -2.96023 D38 -0.89497 0.00005 -0.01261 -0.00218 -0.01479 -0.90976 D39 1.23322 0.00021 0.00281 0.00764 0.01045 1.24367 D40 -0.84624 0.00004 0.00245 0.00666 0.00911 -0.83713 D41 -2.95663 0.00011 0.00272 0.00692 0.00964 -2.94699 D42 -2.99239 0.00018 0.00530 0.00455 0.00986 -2.98254 D43 1.21134 0.00001 0.00495 0.00357 0.00852 1.21985 D44 -0.89906 0.00008 0.00521 0.00383 0.00905 -0.89001 D45 -0.88817 0.00004 0.00232 0.00722 0.00953 -0.87864 D46 -2.96763 -0.00014 0.00196 0.00623 0.00819 -2.95944 D47 1.20516 -0.00006 0.00223 0.00650 0.00872 1.21388 D48 -3.05639 -0.00011 0.00135 -0.00527 -0.00392 -3.06032 D49 0.07247 -0.00009 0.00190 -0.00388 -0.00198 0.07049 D50 1.15457 0.00016 0.00078 -0.00266 -0.00188 1.15268 D51 -1.99975 0.00018 0.00132 -0.00127 0.00006 -1.99969 D52 -0.95602 -0.00002 0.00239 -0.00535 -0.00295 -0.95898 D53 2.17284 0.00000 0.00294 -0.00396 -0.00101 2.17183 D54 1.11600 0.00005 0.00372 -0.00353 0.00019 1.11619 D55 -0.98307 0.00009 0.00388 -0.00318 0.00070 -0.98237 D56 -3.07456 0.00006 0.00362 -0.00351 0.00011 -3.07444 D57 -1.05413 -0.00003 0.00246 -0.00120 0.00126 -1.05287 D58 3.12999 0.00002 0.00262 -0.00085 0.00177 3.13176 D59 1.03851 -0.00002 0.00236 -0.00118 0.00118 1.03969 D60 -3.12168 -0.00004 0.00256 -0.00256 -0.00000 -3.12169 D61 1.06243 -0.00000 0.00272 -0.00221 0.00051 1.06294 D62 -1.02905 -0.00004 0.00246 -0.00254 -0.00008 -1.02913 D63 1.88603 0.00013 0.00294 -0.00392 -0.00097 1.88506 D64 -1.24811 0.00021 0.00427 -0.00091 0.00336 -1.24476 D65 -2.22890 -0.00015 0.00350 -0.00668 -0.00317 -2.23207 D66 0.92014 -0.00006 0.00483 -0.00367 0.00115 0.92130 D67 -0.14696 -0.00007 0.00325 -0.00558 -0.00233 -0.14930 D68 3.00208 0.00001 0.00457 -0.00257 0.00199 3.00407 D69 -0.00635 -0.00002 0.00053 -0.00117 -0.00064 -0.00700 D70 3.12589 0.00000 0.00091 -0.00031 0.00059 3.12648 D71 -3.13571 -0.00004 0.00000 -0.00251 -0.00250 -3.13822 D72 -0.00346 -0.00002 0.00038 -0.00165 -0.00127 -0.00474 D73 -3.12804 0.00000 -0.00122 0.00082 -0.00041 -3.12844 D74 0.01984 0.00001 -0.00168 0.00125 -0.00044 0.01941 D75 0.00160 0.00002 -0.00072 0.00213 0.00141 0.00301 D76 -3.13371 0.00002 -0.00117 0.00255 0.00138 -3.13232 D77 3.13507 0.00003 0.00053 0.00092 0.00145 3.13652 D78 -0.00379 0.00002 0.00048 0.00068 0.00116 -0.00262 D79 0.00263 0.00000 0.00017 0.00008 0.00025 0.00288 D80 -3.13622 -0.00000 0.00012 -0.00016 -0.00004 -3.13626 D81 0.00093 -0.00000 0.00050 -0.00103 -0.00054 0.00039 D82 -3.14032 -0.00001 -0.00010 -0.00048 -0.00058 -3.14090 D83 3.13612 -0.00001 0.00096 -0.00147 -0.00051 3.13561 D84 -0.00513 -0.00002 0.00036 -0.00091 -0.00055 -0.00569 D85 0.00450 -0.00006 -0.00231 0.00134 -0.00097 0.00353 D86 -3.12538 -0.00000 -0.00123 0.00172 0.00049 -3.12489 D87 3.13024 -0.00003 -0.00114 0.00051 -0.00064 3.12961 D88 0.00036 0.00003 -0.00007 0.00089 0.00082 0.00118 D89 -2.95733 -0.00000 0.00158 -0.00234 -0.00077 -2.95809 D90 0.18600 -0.00000 0.00246 -0.00347 -0.00101 0.18499 D91 0.20072 -0.00003 0.00037 -0.00149 -0.00112 0.19960 D92 -2.93915 -0.00003 0.00126 -0.00262 -0.00136 -2.94051 D93 -3.14100 0.00000 0.00031 -0.00044 -0.00013 -3.14113 D94 0.00015 0.00001 -0.00041 0.00113 0.00071 0.00086 D95 -0.00217 0.00001 0.00036 -0.00020 0.00016 -0.00201 D96 3.13898 0.00002 -0.00037 0.00137 0.00100 3.13998 D97 3.13929 -0.00000 -0.00064 0.00092 0.00028 3.13956 D98 -0.00185 -0.00001 0.00010 -0.00067 -0.00057 -0.00243 D99 -0.00264 0.00001 -0.00005 0.00037 0.00032 -0.00232 D100 3.13941 -0.00000 0.00068 -0.00121 -0.00053 3.13887 D101 -3.13150 0.00000 0.00094 -0.00101 -0.00007 -3.13157 D102 0.02277 0.00001 0.00089 -0.00051 0.00038 0.02315 D103 0.00837 0.00000 0.00005 0.00011 0.00017 0.00854 D104 -3.12055 0.00001 0.00000 0.00061 0.00062 -3.11993 D105 3.13346 -0.00001 -0.00092 0.00089 -0.00004 3.13342 D106 -0.00425 -0.00001 -0.00082 0.00055 -0.00027 -0.00452 D107 -0.00645 -0.00001 -0.00006 -0.00021 -0.00027 -0.00672 D108 3.13903 -0.00001 0.00005 -0.00055 -0.00050 3.13853 D109 -0.00471 0.00000 0.00007 -0.00003 0.00004 -0.00467 D110 -3.13968 0.00000 -0.00017 0.00033 0.00016 -3.13952 D111 3.12439 -0.00001 0.00011 -0.00052 -0.00041 3.12398 D112 -0.01059 -0.00001 -0.00012 -0.00016 -0.00029 -0.01087 D113 0.00090 0.00000 -0.00006 0.00022 0.00016 0.00106 D114 -3.13824 -0.00000 0.00024 -0.00033 -0.00009 -3.13833 D115 3.13855 0.00001 -0.00017 0.00057 0.00040 3.13895 D116 -0.00059 0.00000 0.00013 0.00001 0.00015 -0.00044 D117 -0.00098 -0.00000 -0.00019 0.00004 -0.00015 -0.00113 D118 -3.13986 -0.00000 -0.00057 0.00072 0.00015 -3.13972 D119 3.13403 -0.00000 0.00005 -0.00032 -0.00026 3.13376 D120 -0.00486 -0.00000 -0.00034 0.00036 0.00003 -0.00483 D121 0.00287 0.00000 0.00018 -0.00014 0.00005 0.00292 D122 -3.14143 -0.00000 0.00057 -0.00082 -0.00025 3.14151 D123 -3.14116 0.00001 -0.00012 0.00042 0.00030 -3.14086 D124 -0.00228 0.00000 0.00027 -0.00026 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000510 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.090071 0.000006 NO RMS Displacement 0.020827 0.000004 NO Predicted change in Energy=-1.706166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765187 -1.634621 2.630707 2 9 0 -3.565003 -1.014830 1.750305 3 9 0 -6.949422 -0.901600 -1.488550 4 8 0 -0.764927 0.271128 -1.202691 5 7 0 -2.139549 1.987412 0.762825 6 7 0 1.555873 -1.067858 0.260021 7 7 0 -1.859722 2.697871 -0.351356 8 7 0 -3.737304 3.477203 0.627422 9 7 0 8.611728 0.931431 -1.747483 10 6 0 -1.495164 -0.215638 -0.099983 11 6 0 -0.873671 -1.581835 0.312283 12 6 0 -1.377729 0.797911 1.066823 13 6 0 -2.968850 -0.416847 -0.466512 14 6 0 -0.807101 -2.540902 -0.877375 15 6 0 0.490032 -1.406133 0.918529 16 6 0 -3.933696 -0.800375 0.465790 17 6 0 -3.412329 -0.206909 -1.773399 18 6 0 2.656876 -0.965403 1.078791 19 6 0 -5.273491 -0.969841 0.154457 20 6 0 -4.746363 -0.365511 -2.137831 21 6 0 -3.265237 2.453747 1.322429 22 6 0 2.414825 -1.235737 2.403375 23 6 0 -5.656563 -0.744662 -1.161127 24 6 0 3.943105 -0.572414 0.491297 25 6 0 -2.846559 3.579169 -0.386817 26 6 0 5.142269 -0.657834 1.215859 27 6 0 3.979577 -0.096520 -0.828597 28 6 0 6.344509 -0.270295 0.645795 29 6 0 5.176268 0.292180 -1.410670 30 6 0 6.366278 0.208247 -0.673238 31 6 0 7.603133 0.606891 -1.266485 32 1 0 -1.532031 -2.002664 1.078992 33 1 0 -0.327505 1.071484 1.191855 34 1 0 -1.755511 0.389451 2.002663 35 1 0 -0.138217 -2.145697 -1.643417 36 1 0 -1.799785 -2.678292 -1.314203 37 1 0 -0.432185 -3.515715 -0.554829 38 1 0 -0.976113 1.221628 -1.278228 39 1 0 -2.679518 0.083287 -2.518082 40 1 0 -5.989304 -1.264371 0.913138 41 1 0 -5.080585 -0.200511 -3.156370 42 1 0 -3.688895 2.029252 2.221468 43 1 0 3.099359 -1.211450 3.239913 44 1 0 -2.915178 4.321128 -1.170215 45 1 0 5.142479 -1.041518 2.231007 46 1 0 3.052283 -0.033933 -1.387925 47 1 0 7.268108 -0.340832 1.211154 48 1 0 5.197214 0.662148 -2.430736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462039 0.000000 3 F 8.776149 4.685862 0.000000 4 O 4.546215 4.267821 6.301189 0.000000 5 N 5.004557 3.467058 6.045657 2.949316 0.000000 6 N 2.562530 5.333584 8.684767 3.052625 4.821164 7 N 5.878208 4.594465 6.336754 2.795072 1.350724 8 N 7.100445 4.633456 5.828289 4.739541 2.188752 9 N 9.344591 12.817769 15.670879 9.415650 11.090838 10 C 3.818294 2.889032 5.669885 1.409308 2.452162 11 C 2.839671 3.103654 6.373419 2.395922 3.813785 12 C 3.599310 2.921873 6.360978 2.409091 1.444886 13 C 5.001877 2.372185 4.138177 2.423333 2.824796 14 C 3.949693 4.103610 6.386623 2.831099 4.997129 15 C 1.749134 4.157917 7.835436 2.981225 4.295938 16 C 5.240452 1.353479 3.595038 3.738053 3.328505 17 C 6.235876 3.618361 3.615904 2.750085 3.587123 18 C 2.536687 6.258206 9.943655 4.294520 5.641333 19 C 6.560440 2.338308 2.347952 4.869188 4.351672 20 C 7.397754 4.115195 2.358480 4.139037 4.554726 21 C 5.888180 3.507701 5.721291 4.170324 1.340820 22 C 1.712336 6.019439 10.146323 5.038371 5.815704 23 C 7.510586 3.595004 1.342878 4.996164 4.851310 24 C 3.975490 7.625780 11.075889 5.074123 6.604931 25 C 7.023800 5.117448 6.174512 3.992740 2.086919 26 C 4.702633 8.730960 12.392831 6.450374 7.760634 27 C 4.966371 8.025877 10.978466 4.773409 6.657259 28 C 6.077014 9.998635 13.478968 7.365740 8.780101 29 C 6.285136 9.386685 12.184562 5.944872 7.817869 30 C 6.759027 10.295621 13.386724 7.151109 8.807769 31 C 8.183520 11.681535 14.632215 8.375037 10.047079 32 H 2.796513 2.357849 6.095305 3.311292 4.048424 33 H 3.253809 3.891781 7.411303 2.562373 2.075209 34 H 3.293209 2.304333 6.390000 3.357015 2.058679 35 H 4.398349 4.953692 6.925625 2.535360 5.184391 36 H 4.819818 3.908236 5.450303 3.127690 5.118425 37 H 3.888426 4.624134 7.083771 3.856244 5.910643 38 H 5.144906 4.569037 6.342929 0.976604 2.471013 39 H 6.428626 4.495450 4.501335 2.330493 3.831659 40 H 6.979275 2.576889 2.611807 5.841969 5.041557 41 H 8.349849 5.199574 2.601096 4.760694 5.366264 42 H 5.781893 3.082821 5.743271 4.833782 2.128347 43 H 2.449196 6.831640 11.110012 6.071859 6.619277 44 H 7.966369 6.117529 6.607069 4.585535 3.128015 45 H 4.435338 8.720781 12.651829 6.957785 8.022338 46 H 4.893099 7.389121 10.039775 3.833858 5.972158 47 H 6.780635 10.867440 14.482439 8.410161 9.701841 48 H 7.108883 9.852401 12.283070 6.099846 8.110687 6 7 8 9 10 6 N 0.000000 7 N 5.120623 0.000000 8 N 6.986435 2.256254 0.000000 9 N 7.603441 10.710776 12.830421 0.000000 10 C 3.188214 2.946969 4.381026 10.304333 0.000000 11 C 2.483865 4.441688 5.821818 10.026561 1.556506 12 C 3.569039 2.419380 3.597120 10.379180 1.550003 13 C 4.628690 3.308307 4.117140 11.728960 1.531854 14 C 3.007852 5.369306 6.860619 10.076136 2.546492 15 C 1.297721 4.896611 6.465453 8.861928 2.528962 16 C 5.499932 4.148110 4.285133 12.856336 2.570691 17 C 5.436824 3.587554 4.409335 12.077849 2.544783 18 C 1.375896 5.988702 7.799103 6.859014 4.380764 19 C 6.830882 5.036047 4.728611 14.143249 3.861258 20 C 6.779465 4.572581 4.840586 13.426578 3.839997 21 C 6.064117 2.199233 1.324138 12.361395 3.504573 22 C 2.315157 6.429119 7.950755 7.767100 4.753464 23 C 7.358216 5.188715 4.970574 14.378359 4.327024 24 C 2.449047 6.713988 8.683698 5.391634 5.481941 25 C 6.433868 1.323552 1.353701 11.838676 4.038453 26 C 3.734165 7.921162 9.812829 4.831594 6.781040 27 C 2.828945 6.491055 8.627963 4.832997 5.524297 28 C 4.869904 8.781442 10.755790 3.508875 7.875255 29 C 4.212858 7.510969 9.682457 3.510622 6.817902 30 C 5.063538 8.600518 10.698606 2.592111 7.893705 31 C 6.457892 9.734233 11.850363 1.163593 9.209576 32 H 3.328622 4.924257 5.924195 10.931318 2.141215 33 H 2.998701 2.715571 4.211033 9.411121 2.165400 34 H 4.015696 3.298646 3.918291 11.037979 2.203414 35 H 2.766722 5.300297 7.051747 9.275833 2.819329 36 H 4.041301 5.462032 6.738991 11.028029 2.762569 37 H 3.257047 6.378707 7.824476 10.148492 3.496758 38 H 3.744183 1.954264 4.042684 9.603703 1.929613 39 H 5.194374 3.493253 4.746764 11.349247 2.709105 40 H 7.575940 5.861037 5.256963 15.003019 4.724780 41 H 7.514425 5.161655 5.444912 13.811071 4.711366 42 H 6.398981 3.226817 2.154039 12.971627 3.903988 43 H 3.358977 7.264467 8.691865 7.736425 5.766818 44 H 7.146820 2.102256 2.149326 12.028833 4.872790 45 H 4.092582 8.347601 10.091624 5.635299 7.083354 46 H 2.454377 5.715332 7.904947 5.654081 4.729808 47 H 5.836340 9.746406 11.663500 3.489628 8.861698 48 H 4.846902 7.633370 9.854059 3.492599 7.140787 11 12 13 14 15 11 C 0.000000 12 C 2.546879 0.000000 13 C 2.520613 2.521590 0.000000 14 C 1.529552 3.905533 3.058361 0.000000 15 C 1.502695 2.892807 3.854982 2.489082 0.000000 16 C 3.161961 3.073878 1.395425 3.822188 4.487904 17 C 3.561640 3.635399 1.395959 3.610761 4.890096 18 C 3.665008 4.403118 5.859834 4.278775 2.217011 19 C 4.444981 4.374279 2.450056 4.845776 5.830296 20 C 4.741333 4.792812 2.440388 4.673206 6.151752 21 C 4.798531 2.523849 3.395360 5.985657 5.400357 22 C 3.912372 4.506169 6.155549 4.779915 2.436931 23 C 5.074234 5.064752 2.795310 5.179215 6.522510 24 C 4.924664 5.524518 6.979736 5.320965 3.577895 25 C 5.569290 3.464957 3.998681 6.469567 6.139218 26 C 6.153192 6.682199 8.287261 6.581989 4.721406 27 C 5.202094 5.752682 6.965224 5.374911 4.116365 28 C 7.343942 7.807130 9.380690 7.656450 5.969876 29 C 6.563709 7.024857 8.230255 6.641646 5.501841 30 C 7.522799 7.958967 9.358316 7.684846 6.298430 31 C 8.896024 9.280986 10.651517 8.988439 7.708616 32 H 1.094704 2.804848 2.639668 2.154669 2.114316 33 H 2.848165 1.092449 3.455721 4.190591 2.623291 34 H 2.742443 1.088740 2.866903 4.216760 3.072772 35 H 2.164162 4.188868 3.519447 1.091060 2.739566 36 H 2.169184 4.234548 2.683174 1.093213 3.441909 37 H 2.164875 4.704378 4.005677 1.093096 2.733424 38 H 3.224845 2.416629 2.704530 3.787595 3.725648 39 H 3.747623 3.880320 2.131381 3.617213 4.906599 40 H 5.160573 5.054033 3.427080 5.629449 6.480889 41 H 5.624743 5.704678 3.426596 5.379025 7.006433 42 H 4.960889 2.861974 3.705011 6.228473 5.564436 43 H 4.949057 5.366951 7.154868 5.829231 3.497901 44 H 6.419542 4.447600 4.790250 7.184511 6.982824 45 H 6.337784 6.874004 8.570909 6.878059 4.847763 46 H 4.549706 5.132519 6.103250 4.630378 3.710498 47 H 8.284723 8.721701 10.373796 8.626197 6.867519 48 H 7.029599 7.448572 8.467999 6.980277 6.136199 16 17 18 19 20 16 C 0.000000 17 C 2.374446 0.000000 18 C 6.621075 6.748744 0.000000 19 C 1.385892 2.786147 7.984054 0.000000 20 C 2.761951 1.391981 8.094101 2.428510 0.000000 21 C 3.430740 4.084713 6.842614 4.137414 4.702696 22 C 6.651879 7.242904 1.373387 8.014894 8.524228 23 C 2.370281 2.387601 8.612736 1.388601 1.387865 24 C 7.880141 7.704860 1.467643 9.231308 9.080858 25 C 4.592299 4.071498 7.286215 5.184252 4.715486 26 C 9.108022 9.073045 2.508101 10.474348 10.445943 27 C 8.049269 7.452859 2.478432 9.346033 8.827710 28 C 10.293439 10.052483 3.777473 11.649407 11.435255 29 C 9.365161 8.610730 3.758494 10.641418 9.970954 30 C 10.411732 9.849054 4.266934 11.728478 11.223414 31 C 11.750728 11.057108 5.695428 13.050387 12.418327 32 H 2.754907 3.859584 4.315420 3.989989 4.833234 33 H 4.127425 4.465777 3.614999 5.450318 5.716473 34 H 2.919273 4.166454 4.707263 4.199967 5.163221 35 H 4.545801 3.807309 4.076280 5.566509 4.964726 36 H 3.353882 2.986452 5.340621 4.140338 3.835315 37 H 4.547012 4.616748 4.326096 5.515687 5.571517 38 H 3.984644 2.867239 4.851521 5.032154 4.180037 39 H 3.355192 1.084333 6.520303 3.870431 2.148920 40 H 2.154283 3.869949 8.652933 1.083851 3.414859 41 H 3.846457 2.166963 8.853810 3.404505 1.084598 42 H 3.339030 4.586488 7.109323 3.972158 5.084940 43 H 7.571565 8.279159 2.219634 8.926534 9.549402 44 H 5.472082 4.595010 8.003326 5.942285 5.123877 45 H 9.249384 9.482436 2.740733 10.621188 10.832032 46 H 7.268260 6.478404 2.666209 8.519001 7.841631 47 H 11.235977 11.090412 4.655220 12.601744 12.472523 48 H 9.690323 8.678225 4.628070 10.907900 10.000830 21 22 23 24 25 21 C 0.000000 22 C 6.858852 0.000000 23 C 4.702798 8.837089 0.000000 24 C 7.861847 2.536076 9.742372 0.000000 25 C 2.088872 7.658371 5.214518 8.006639 0.000000 26 C 8.965459 3.030366 11.057684 1.403667 9.183798 27 C 7.976096 3.767215 9.663636 1.403540 7.765435 28 C 10.011266 4.411755 12.145605 2.425260 10.018003 29 C 9.132427 4.950459 10.885199 2.426045 8.730311 30 C 10.089155 5.211969 12.070409 2.799525 9.814352 31 C 11.324082 6.616774 13.328816 4.228045 10.899739 32 H 4.787783 4.233183 4.859266 5.689298 5.918905 33 H 3.249303 3.783044 6.101948 4.629395 3.889257 34 H 2.646377 4.493719 5.149173 5.973578 4.132106 35 H 6.303124 4.870583 5.713811 4.867177 6.456643 36 H 5.952915 5.802093 4.317070 6.377722 6.411832 37 H 6.869116 4.696247 5.944784 5.375925 7.496319 38 H 3.677176 5.575958 5.078052 5.527071 3.138659 39 H 4.551007 7.205060 3.374851 7.303797 4.097729 40 H 4.627360 8.535281 2.164114 9.965416 5.918328 41 H 5.513639 9.389549 2.146822 9.740163 5.191077 42 H 1.080719 6.924496 4.796693 8.246793 3.148797 43 H 7.590685 1.081190 9.810872 2.945363 8.453232 44 H 3.134155 8.488712 5.759992 8.587399 1.081168 45 H 9.150524 2.739987 11.323163 2.164520 9.593147 46 H 7.310652 4.027982 8.740742 2.148255 6.989496 47 H 10.898322 5.077066 13.146784 3.409908 10.964780 48 H 9.429165 5.891714 11.017963 3.411042 8.797096 26 27 28 29 30 26 C 0.000000 27 C 2.418001 0.000000 28 C 1.385835 2.792299 0.000000 29 C 2.793266 1.386350 2.431093 0.000000 30 C 2.411842 2.411091 1.403326 1.402488 0.000000 31 C 3.717178 3.717081 2.451613 2.451429 1.428520 32 H 6.809815 6.135968 8.076425 7.514386 8.386997 33 H 5.736685 4.898716 6.827468 6.137750 7.002177 34 H 7.021057 6.414315 8.239337 7.727216 8.553171 35 H 6.186496 4.671112 7.126244 5.851596 6.985038 36 H 7.659998 6.348415 8.716051 7.582765 8.684902 37 H 6.509790 5.588335 7.609062 6.832809 7.752484 38 H 6.869313 5.147674 7.714869 6.223601 7.436644 39 H 8.698962 6.872426 9.569127 7.936207 9.232849 40 H 11.152195 10.187056 12.376696 11.510558 12.543748 41 H 11.127996 9.354992 12.041350 10.416010 11.720226 42 H 9.285534 8.522163 10.413446 9.736579 10.620824 43 H 2.928612 4.309365 4.259838 5.310591 5.291602 44 H 9.767593 8.195728 10.493848 9.042220 10.164064 45 H 1.085237 3.406837 2.133673 3.878364 3.390315 46 H 3.396614 1.084730 3.876936 2.148995 3.398822 47 H 2.149350 3.877462 1.085193 3.413277 2.160028 48 H 3.878534 2.150597 3.413323 1.085288 2.159059 31 32 33 34 35 31 C 0.000000 32 H 9.785819 0.000000 33 H 8.315907 3.303635 0.000000 34 H 9.915585 2.573970 1.778139 0.000000 35 H 8.224799 3.061811 4.292417 4.726152 0.000000 36 H 9.960400 2.501109 4.744338 4.518252 1.775625 37 H 9.059176 2.483617 4.909608 4.852038 1.774370 38 H 8.601251 4.032566 2.558231 3.473359 3.489170 39 H 10.371768 4.313567 4.502458 4.624355 3.491650 40 H 13.892686 4.521048 6.131058 4.674099 6.445768 41 H 12.849135 5.811909 6.566338 6.166019 5.522660 42 H 11.903732 4.713137 3.643675 2.544563 6.706329 43 H 6.625555 5.171592 4.598882 5.259603 5.933096 44 H 11.155254 6.852910 4.778662 5.183634 7.053741 45 H 4.583069 6.841054 5.955278 7.048552 6.641997 46 H 4.597351 5.565745 4.393197 5.898324 3.834594 47 H 2.673783 8.956651 7.725824 9.087657 8.140011 48 H 2.673383 8.043765 6.619157 8.250441 6.080353 36 37 38 39 40 36 H 0.000000 37 H 1.774332 0.000000 38 H 3.986113 4.823026 0.000000 39 H 3.138403 4.675220 2.394712 0.000000 40 H 4.950989 6.172929 6.009522 4.954203 0.000000 41 H 4.505178 6.274250 4.732503 2.500615 4.303308 42 H 6.183096 7.004330 4.501035 5.221968 4.225111 43 H 6.847861 5.672875 6.553086 8.259919 9.381923 44 H 7.089197 8.243789 3.657669 4.453266 6.707340 45 H 7.965084 6.705178 7.407681 9.219690 11.211737 46 H 5.526357 4.995835 4.220953 5.843333 9.410588 47 H 9.698857 8.514288 8.752457 10.632138 13.292883 48 H 7.833465 7.256976 6.304861 7.898457 11.833476 41 42 43 44 45 41 H 0.000000 42 H 5.985799 0.000000 43 H 10.432924 7.590769 0.000000 44 H 5.392497 4.165915 9.286188 0.000000 45 H 11.586292 9.350021 2.284975 10.259246 0.000000 46 H 8.324584 7.920097 4.775526 7.390842 4.298932 47 H 13.099053 11.255841 4.717236 11.450070 2.459545 48 H 10.339434 10.122989 6.329900 8.988212 4.963600 46 47 48 46 H 0.000000 47 H 4.962115 0.000000 48 H 2.484495 4.307892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866349 0.0628309 0.0601888 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4413909996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3870896084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000709 -0.000031 -0.002645 Rot= 1.000000 -0.000070 0.000088 -0.000021 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2575 212. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26265232 A.U. after 9 cycles NFock= 9 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 -0.000035846 0.000001318 -0.000049058 2 9 0.000152871 0.000137799 0.000046264 3 9 0.000091466 0.000030623 0.000042072 4 8 -0.000066201 0.000378190 0.000056932 5 7 0.000019096 -0.000108561 0.000093599 6 7 -0.000032091 -0.000176353 0.000186787 7 7 -0.000143768 -0.000036390 0.000006174 8 7 0.000414771 -0.000310840 -0.000084301 9 7 -0.000157695 -0.000019477 -0.000023815 10 6 0.000029918 -0.000050684 0.000075588 11 6 0.000025064 0.000111925 -0.000164071 12 6 -0.000194016 0.000024783 -0.000019700 13 6 -0.000053326 0.000006206 -0.000010342 14 6 -0.000009228 -0.000103075 -0.000088299 15 6 -0.000012872 0.000136951 0.000020752 16 6 0.000006243 0.000012941 0.000017150 17 6 -0.000023939 0.000056303 0.000003257 18 6 -0.000076544 0.000086412 0.000025007 19 6 0.000075662 0.000020123 0.000011832 20 6 0.000000156 -0.000031227 0.000047612 21 6 -0.000089375 -0.000140899 0.000300429 22 6 0.000115387 -0.000010735 0.000002026 23 6 -0.000129676 -0.000034199 -0.000115277 24 6 0.000097755 -0.000058191 0.000024125 25 6 0.000041826 0.000374937 -0.000374499 26 6 0.000023431 0.000058610 -0.000078226 27 6 0.000007293 0.000046706 -0.000124362 28 6 -0.000126861 -0.000040719 0.000030768 29 6 -0.000018267 -0.000060656 0.000149462 30 6 -0.000046302 0.000046515 -0.000160995 31 6 0.000242321 0.000015466 0.000087643 32 1 0.000006730 -0.000047711 0.000020109 33 1 0.000026432 -0.000041578 0.000036262 34 1 -0.000130300 -0.000110666 0.000043918 35 1 -0.000001197 0.000019511 0.000040399 36 1 0.000018192 -0.000022873 -0.000001468 37 1 0.000011290 -0.000003960 -0.000024460 38 1 -0.000078861 -0.000155455 -0.000094196 39 1 0.000019805 -0.000006069 0.000027591 40 1 -0.000003241 -0.000004105 -0.000003859 41 1 -0.000013373 0.000002410 0.000003421 42 1 -0.000027969 -0.000029148 0.000037367 43 1 0.000033332 -0.000004512 -0.000013709 44 1 0.000003664 0.000040353 -0.000040074 45 1 -0.000010820 -0.000013334 0.000043211 46 1 -0.000019854 -0.000009937 0.000023074 47 1 0.000028738 0.000007344 -0.000005781 48 1 0.000010181 0.000015927 -0.000026341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414771 RMS 0.000102103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453438 RMS 0.000093173 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= -6.42D-06 DEPred=-1.71D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.50D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00247 0.00377 0.00539 0.00680 0.00746 Eigenvalues --- 0.01007 0.01186 0.01280 0.01466 0.01679 Eigenvalues --- 0.01695 0.01719 0.01769 0.01800 0.01883 Eigenvalues --- 0.01983 0.02055 0.02063 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02180 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02349 0.02394 0.02484 Eigenvalues --- 0.02509 0.02564 0.02628 0.03915 0.04806 Eigenvalues --- 0.04923 0.05458 0.05507 0.05633 0.05676 Eigenvalues --- 0.05936 0.06409 0.07389 0.09130 0.12593 Eigenvalues --- 0.14663 0.15666 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 0.16821 Eigenvalues --- 0.17090 0.18440 0.20014 0.21904 0.22313 Eigenvalues --- 0.22505 0.22575 0.22702 0.23411 0.23653 Eigenvalues --- 0.24046 0.24177 0.24616 0.24746 0.24884 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25328 Eigenvalues --- 0.26389 0.27558 0.28166 0.29203 0.29276 Eigenvalues --- 0.29744 0.32093 0.32905 0.34009 0.34306 Eigenvalues --- 0.34440 0.34454 0.34501 0.34807 0.35258 Eigenvalues --- 0.35285 0.35345 0.35351 0.35427 0.35445 Eigenvalues --- 0.35543 0.35698 0.35873 0.35882 0.35984 Eigenvalues --- 0.36878 0.39422 0.40860 0.41512 0.42263 Eigenvalues --- 0.42767 0.43058 0.43765 0.44972 0.45423 Eigenvalues --- 0.46381 0.46622 0.47025 0.47388 0.47528 Eigenvalues --- 0.47718 0.47900 0.48053 0.49013 0.51959 Eigenvalues --- 0.52568 0.52760 0.55006 0.56206 0.59898 Eigenvalues --- 0.61320 0.65083 1.25728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.21708643D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73741 -0.03188 -0.13195 0.17371 0.25271 Iteration 1 RMS(Cart)= 0.00759186 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30538 0.00001 0.00186 -0.00184 0.00003 3.30541 R2 3.23585 0.00010 0.00166 -0.00158 0.00008 3.23592 R3 2.55770 0.00006 0.00179 -0.00175 0.00003 2.55774 R4 2.53767 -0.00010 -0.00217 0.00211 -0.00005 2.53762 R5 2.66321 0.00003 -0.00232 0.00233 0.00001 2.66322 R6 1.84551 -0.00013 -0.00020 0.00016 -0.00004 1.84547 R7 2.55250 0.00023 -0.00032 0.00044 0.00012 2.55262 R8 2.73044 -0.00027 -0.00126 0.00112 -0.00014 2.73030 R9 2.53378 -0.00014 0.00142 -0.00147 -0.00005 2.53373 R10 2.45234 -0.00013 -0.00178 0.00173 -0.00005 2.45229 R11 2.60007 -0.00004 -0.00081 0.00081 -0.00000 2.60007 R12 2.50115 -0.00010 0.00030 -0.00033 -0.00004 2.50111 R13 2.50226 0.00007 -0.00211 0.00214 0.00004 2.50230 R14 2.55812 0.00006 -0.00075 0.00078 0.00003 2.55815 R15 2.19887 -0.00013 -0.00047 0.00045 -0.00002 2.19885 R16 2.94137 0.00003 0.00042 -0.00033 0.00009 2.94146 R17 2.92908 -0.00025 -0.00025 0.00007 -0.00018 2.92890 R18 2.89478 -0.00016 -0.00021 0.00010 -0.00012 2.89467 R19 2.89043 0.00012 -0.00002 0.00012 0.00010 2.89053 R20 2.83968 0.00008 -0.00049 0.00056 0.00006 2.83974 R21 2.06869 0.00003 0.00081 -0.00080 0.00001 2.06870 R22 2.06443 0.00002 0.00021 -0.00021 0.00001 2.06444 R23 2.05742 0.00012 0.00015 -0.00007 0.00008 2.05750 R24 2.63697 -0.00020 -0.00069 0.00059 -0.00011 2.63686 R25 2.63798 -0.00005 -0.00024 0.00023 -0.00000 2.63798 R26 2.06180 -0.00002 -0.00020 0.00018 -0.00002 2.06179 R27 2.06587 -0.00001 0.00009 -0.00010 -0.00001 2.06586 R28 2.06565 0.00000 0.00006 -0.00006 -0.00000 2.06565 R29 2.61896 -0.00004 -0.00033 0.00031 -0.00003 2.61893 R30 2.63046 0.00002 -0.00042 0.00043 0.00001 2.63047 R31 2.04909 -0.00001 0.00017 -0.00018 -0.00001 2.04909 R32 2.59532 -0.00005 -0.00020 0.00017 -0.00003 2.59530 R33 2.77344 0.00004 0.00003 -0.00000 0.00003 2.77347 R34 2.62408 0.00007 0.00032 -0.00028 0.00005 2.62412 R35 2.04818 -0.00000 -0.00007 0.00007 0.00000 2.04818 R36 2.62269 0.00001 0.00018 -0.00016 0.00002 2.62271 R37 2.04959 0.00000 -0.00002 0.00002 0.00001 2.04960 R38 2.04226 0.00005 0.00013 -0.00010 0.00003 2.04230 R39 2.04315 0.00001 -0.00013 0.00014 0.00001 2.04316 R40 2.65255 -0.00006 -0.00093 0.00090 -0.00002 2.65252 R41 2.65231 0.00004 -0.00048 0.00053 0.00005 2.65236 R42 2.04311 0.00006 -0.00010 0.00014 0.00004 2.04315 R43 2.61885 -0.00007 -0.00004 0.00001 -0.00004 2.61881 R44 2.05080 0.00005 0.00044 -0.00041 0.00003 2.05083 R45 2.61982 -0.00003 0.00000 -0.00003 -0.00003 2.61980 R46 2.04984 0.00000 0.00027 -0.00028 -0.00000 2.04984 R47 2.65190 0.00002 -0.00055 0.00058 0.00002 2.65193 R48 2.05072 0.00002 0.00014 -0.00012 0.00002 2.05073 R49 2.65032 -0.00003 -0.00048 0.00047 -0.00001 2.65031 R50 2.05090 0.00003 0.00015 -0.00012 0.00002 2.05092 R51 2.69951 0.00004 0.00077 -0.00075 0.00001 2.69952 A1 1.56196 0.00005 -0.00104 0.00110 0.00006 1.56202 A2 1.85942 0.00003 0.00101 -0.00089 0.00013 1.85955 A3 2.09132 -0.00027 -0.00077 0.00059 -0.00018 2.09114 A4 1.91268 0.00008 -0.00058 0.00063 0.00005 1.91273 A5 2.26682 0.00018 0.00122 -0.00109 0.00013 2.26695 A6 1.95484 0.00014 0.00121 -0.00109 0.00011 1.95495 A7 1.79042 0.00018 -0.00045 0.00069 0.00024 1.79067 A8 1.78942 0.00045 -0.00003 0.00050 0.00048 1.78990 A9 1.87918 0.00004 0.00029 -0.00001 0.00029 1.87946 A10 1.90064 0.00005 -0.00044 0.00057 0.00014 1.90078 A11 1.93545 0.00002 0.00001 0.00015 0.00016 1.93561 A12 1.92230 -0.00004 0.00028 -0.00040 -0.00011 1.92219 A13 1.90944 0.00011 -0.00199 0.00207 0.00008 1.90952 A14 1.91654 -0.00017 0.00182 -0.00235 -0.00053 1.91601 A15 1.94092 0.00008 -0.00119 0.00133 0.00014 1.94106 A16 1.94613 -0.00006 -0.00089 0.00088 -0.00000 1.94613 A17 1.85750 -0.00000 -0.00023 0.00022 -0.00002 1.85748 A18 1.92581 0.00001 -0.00036 0.00041 0.00005 1.92587 A19 1.90697 -0.00001 0.00206 -0.00207 -0.00002 1.90695 A20 1.88406 -0.00001 0.00075 -0.00092 -0.00017 1.88389 A21 1.91771 -0.00028 0.00058 -0.00084 -0.00027 1.91744 A22 1.90159 -0.00000 0.00021 -0.00036 -0.00016 1.90143 A23 1.88258 0.00022 0.00110 -0.00076 0.00034 1.88292 A24 1.89942 0.00008 -0.00233 0.00231 -0.00001 1.89941 A25 1.95568 -0.00000 0.00000 -0.00004 -0.00003 1.95564 A26 1.90620 -0.00001 0.00047 -0.00036 0.00012 1.90632 A27 2.14292 -0.00045 0.00138 -0.00180 -0.00042 2.14250 A28 2.10584 0.00033 -0.00130 0.00162 0.00032 2.10616 A29 2.03438 0.00012 -0.00005 0.00014 0.00010 2.03448 A30 1.92372 -0.00007 -0.00283 0.00273 -0.00010 1.92362 A31 1.92844 0.00004 0.00016 -0.00010 0.00007 1.92851 A32 1.92261 0.00003 0.00065 -0.00061 0.00004 1.92264 A33 1.89827 0.00002 0.00085 -0.00083 0.00002 1.89830 A34 1.89645 0.00000 0.00051 -0.00052 -0.00002 1.89644 A35 1.89365 -0.00002 0.00072 -0.00073 -0.00001 1.89364 A36 1.98402 -0.00010 -0.00005 -0.00006 -0.00011 1.98391 A37 2.12046 0.00010 0.00081 -0.00072 0.00010 2.12056 A38 2.17865 -0.00000 -0.00082 0.00082 0.00001 2.17866 A39 2.08205 -0.00021 0.00002 -0.00021 -0.00020 2.08185 A40 2.04560 0.00022 -0.00012 0.00032 0.00020 2.04581 A41 2.15551 -0.00001 0.00011 -0.00012 -0.00001 2.15549 A42 2.13227 -0.00008 -0.00016 0.00008 -0.00008 2.13219 A43 2.05838 0.00000 -0.00253 0.00252 -0.00002 2.05837 A44 2.09252 0.00007 0.00269 -0.00260 0.00009 2.09261 A45 2.00231 -0.00001 -0.00050 0.00049 -0.00001 2.00230 A46 2.07490 -0.00001 -0.00131 0.00132 0.00001 2.07491 A47 2.20587 0.00002 0.00180 -0.00180 0.00000 2.20587 A48 2.04845 -0.00001 0.00055 -0.00057 -0.00001 2.04843 A49 2.11116 0.00001 0.00045 -0.00043 0.00002 2.11118 A50 2.12357 0.00000 -0.00101 0.00100 -0.00000 2.12357 A51 2.06622 0.00000 0.00078 -0.00076 0.00002 2.06624 A52 2.12217 0.00001 0.00075 -0.00073 0.00001 2.12218 A53 2.09480 -0.00001 -0.00153 0.00149 -0.00003 2.09477 A54 1.92737 -0.00031 0.00049 -0.00081 -0.00032 1.92705 A55 2.14088 0.00016 -0.00030 0.00044 0.00014 2.14102 A56 2.21489 0.00016 -0.00017 0.00035 0.00018 2.21507 A57 1.92164 -0.00008 0.00038 -0.00044 -0.00006 1.92158 A58 2.10884 0.00007 0.00087 -0.00079 0.00008 2.10893 A59 2.25263 0.00001 -0.00126 0.00124 -0.00002 2.25261 A60 2.06877 -0.00000 0.00045 -0.00045 -0.00001 2.06876 A61 2.08488 0.00002 0.00079 -0.00077 0.00001 2.08489 A62 2.12954 -0.00002 -0.00123 0.00123 -0.00001 2.12953 A63 2.12443 -0.00000 0.00110 -0.00114 -0.00003 2.12440 A64 2.08289 -0.00001 -0.00134 0.00135 0.00001 2.08290 A65 2.07586 0.00001 0.00024 -0.00021 0.00002 2.07588 A66 2.00466 -0.00040 0.00056 -0.00101 -0.00045 2.00421 A67 2.12197 0.00019 -0.00000 0.00021 0.00021 2.12218 A68 2.15653 0.00021 -0.00056 0.00081 0.00024 2.15678 A69 2.10805 -0.00000 -0.00003 0.00002 -0.00001 2.10803 A70 2.09964 -0.00001 -0.00075 0.00074 -0.00001 2.09963 A71 2.07543 0.00001 0.00077 -0.00075 0.00002 2.07545 A72 2.10870 -0.00004 -0.00093 0.00090 -0.00003 2.10866 A73 2.07403 -0.00002 -0.00167 0.00165 -0.00002 2.07400 A74 2.10046 0.00005 0.00260 -0.00255 0.00006 2.10051 A75 2.08916 0.00003 0.00069 -0.00067 0.00002 2.08918 A76 2.10117 0.00000 0.00114 -0.00113 0.00001 2.10118 A77 2.09283 -0.00004 -0.00183 0.00180 -0.00003 2.09280 A78 2.08849 0.00004 0.00145 -0.00142 0.00003 2.08852 A79 2.10234 -0.00001 0.00035 -0.00035 -0.00000 2.10234 A80 2.09235 -0.00003 -0.00180 0.00177 -0.00003 2.09233 A81 2.09609 -0.00004 -0.00142 0.00140 -0.00002 2.09607 A82 2.09317 -0.00002 0.00022 -0.00024 -0.00002 2.09314 A83 2.09393 0.00006 0.00120 -0.00116 0.00004 2.09397 A84 3.13948 0.00019 0.00066 0.00148 0.00214 3.14162 A85 3.14113 0.00001 -0.00018 0.00029 0.00010 3.14123 D1 0.00462 0.00002 -0.00021 0.00042 0.00021 0.00483 D2 -3.12642 -0.00000 0.00371 -0.00381 -0.00011 -3.12653 D3 -0.00438 -0.00000 0.00031 -0.00031 0.00000 -0.00438 D4 3.12530 0.00000 -0.00025 0.00027 0.00002 3.12532 D5 -2.84945 -0.00004 0.00383 -0.00471 -0.00088 -2.85033 D6 -0.76541 -0.00003 0.00409 -0.00487 -0.00078 -0.76619 D7 1.34534 -0.00020 0.00607 -0.00732 -0.00125 1.34409 D8 3.00274 0.00005 -0.00029 0.00044 0.00015 3.00289 D9 0.01328 0.00003 0.00038 -0.00025 0.00013 0.01341 D10 -1.01510 0.00002 -0.00199 0.00214 0.00015 -1.01495 D11 1.06437 -0.00005 -0.00436 0.00424 -0.00012 1.06425 D12 3.13163 0.00006 -0.00305 0.00318 0.00013 3.13176 D13 1.93935 0.00002 -0.00305 0.00321 0.00015 1.93951 D14 -2.26437 -0.00005 -0.00542 0.00530 -0.00011 -2.26448 D15 -0.19710 0.00006 -0.00411 0.00425 0.00014 -0.19696 D16 -0.02073 -0.00001 -0.00029 0.00025 -0.00004 -0.02077 D17 3.12989 -0.00002 -0.00272 0.00264 -0.00008 3.12980 D18 -2.99015 0.00002 0.00072 -0.00075 -0.00003 -2.99018 D19 0.16047 0.00001 -0.00171 0.00164 -0.00007 0.16040 D20 -0.00344 -0.00003 0.00003 -0.00039 -0.00036 -0.00380 D21 3.12719 -0.00001 -0.00402 0.00399 -0.00003 3.12716 D22 -0.00007 0.00003 0.00022 0.00015 0.00037 0.00030 D23 -3.12740 0.00001 0.00078 -0.00065 0.00014 -3.12726 D24 -0.00192 -0.00003 -0.00039 0.00021 -0.00018 -0.00210 D25 3.13222 -0.00001 -0.00073 0.00070 -0.00003 3.13219 D26 0.01804 0.00000 0.00005 -0.00011 -0.00006 0.01798 D27 -3.13306 0.00001 0.00261 -0.00262 -0.00001 -3.13307 D28 -0.00996 0.00002 0.00022 -0.00007 0.00015 -0.00981 D29 3.13926 -0.00000 0.00056 -0.00056 -0.00000 3.13926 D30 -0.93940 0.00001 0.00773 -0.00575 0.00199 -0.93741 D31 1.21812 0.00004 0.00576 -0.00360 0.00215 1.22027 D32 -3.01460 -0.00001 0.00605 -0.00411 0.00194 -3.01266 D33 -3.00958 -0.00005 0.00793 -0.00621 0.00172 -3.00787 D34 -0.85207 -0.00002 0.00595 -0.00407 0.00189 -0.85018 D35 1.19840 -0.00007 0.00624 -0.00457 0.00167 1.20007 D36 1.16544 0.00012 0.00676 -0.00437 0.00240 1.16784 D37 -2.96023 0.00015 0.00479 -0.00223 0.00257 -2.95766 D38 -0.90976 0.00009 0.00508 -0.00273 0.00235 -0.90741 D39 1.24367 -0.00021 -0.00485 -0.00382 -0.00867 1.23499 D40 -0.83713 -0.00009 -0.00404 -0.00428 -0.00832 -0.84545 D41 -2.94699 -0.00012 -0.00307 -0.00537 -0.00844 -2.95543 D42 -2.98254 -0.00016 -0.00459 -0.00372 -0.00831 -2.99085 D43 1.21985 -0.00003 -0.00378 -0.00418 -0.00796 1.21190 D44 -0.89001 -0.00007 -0.00281 -0.00527 -0.00808 -0.89809 D45 -0.87864 -0.00016 -0.00572 -0.00291 -0.00863 -0.88727 D46 -2.95944 -0.00003 -0.00491 -0.00336 -0.00827 -2.96771 D47 1.21388 -0.00007 -0.00394 -0.00446 -0.00839 1.20549 D48 -3.06032 0.00015 -0.00356 0.00955 0.00600 -3.05432 D49 0.07049 0.00012 0.00007 0.00527 0.00535 0.07584 D50 1.15268 0.00003 -0.00268 0.00817 0.00550 1.15818 D51 -1.99969 -0.00001 0.00095 0.00389 0.00485 -1.99485 D52 -0.95898 0.00012 -0.00291 0.00883 0.00592 -0.95306 D53 2.17183 0.00008 0.00072 0.00455 0.00527 2.17710 D54 1.11619 -0.00001 0.00086 -0.00094 -0.00009 1.11610 D55 -0.98237 -0.00001 0.00152 -0.00162 -0.00009 -0.98246 D56 -3.07444 -0.00003 0.00010 -0.00025 -0.00015 -3.07459 D57 -1.05287 -0.00000 0.00310 -0.00332 -0.00022 -1.05309 D58 3.13176 -0.00000 0.00377 -0.00399 -0.00023 3.13154 D59 1.03969 -0.00002 0.00235 -0.00263 -0.00028 1.03940 D60 -3.12169 0.00002 0.00113 -0.00117 -0.00004 -3.12172 D61 1.06294 0.00002 0.00180 -0.00184 -0.00004 1.06290 D62 -1.02913 0.00000 0.00038 -0.00048 -0.00010 -1.02923 D63 1.88506 -0.00006 0.00166 -0.00227 -0.00061 1.88445 D64 -1.24476 -0.00008 0.00602 -0.00698 -0.00096 -1.24572 D65 -2.23207 0.00001 -0.00076 0.00037 -0.00039 -2.23246 D66 0.92130 -0.00001 0.00360 -0.00434 -0.00074 0.92056 D67 -0.14930 -0.00001 0.00199 -0.00247 -0.00048 -0.14978 D68 3.00407 -0.00003 0.00635 -0.00718 -0.00083 3.00324 D69 -0.00700 0.00006 0.00134 -0.00088 0.00046 -0.00654 D70 3.12648 -0.00000 0.00251 -0.00268 -0.00017 3.12631 D71 -3.13822 0.00009 -0.00215 0.00323 0.00108 -3.13714 D72 -0.00474 0.00003 -0.00098 0.00143 0.00045 -0.00429 D73 -3.12844 -0.00000 -0.00267 0.00272 0.00005 -3.12840 D74 0.01941 0.00002 -0.00302 0.00333 0.00031 0.01972 D75 0.00301 -0.00004 0.00075 -0.00131 -0.00057 0.00244 D76 -3.13232 -0.00002 0.00040 -0.00071 -0.00030 -3.13263 D77 3.13652 -0.00006 0.00160 -0.00228 -0.00068 3.13583 D78 -0.00262 -0.00005 0.00138 -0.00191 -0.00054 -0.00316 D79 0.00288 -0.00000 0.00045 -0.00052 -0.00007 0.00281 D80 -3.13626 0.00001 0.00023 -0.00015 0.00008 -3.13618 D81 0.00039 0.00002 -0.00002 0.00032 0.00030 0.00069 D82 -3.14090 0.00001 -0.00066 0.00084 0.00018 -3.14072 D83 3.13561 -0.00000 0.00031 -0.00028 0.00003 3.13564 D84 -0.00569 -0.00001 -0.00033 0.00023 -0.00009 -0.00578 D85 0.00353 -0.00002 -0.00037 0.00016 -0.00021 0.00332 D86 -3.12489 -0.00002 0.00023 -0.00045 -0.00022 -3.12512 D87 3.12961 0.00000 -0.00101 0.00106 0.00005 3.12965 D88 0.00118 0.00000 -0.00041 0.00044 0.00003 0.00122 D89 -2.95809 -0.00001 0.00128 -0.00150 -0.00021 -2.95831 D90 0.18499 -0.00000 0.00202 -0.00207 -0.00005 0.18494 D91 0.19960 -0.00003 0.00194 -0.00242 -0.00048 0.19912 D92 -2.94051 -0.00002 0.00268 -0.00299 -0.00032 -2.94082 D93 -3.14113 0.00001 -0.00018 0.00031 0.00013 -3.14100 D94 0.00086 -0.00002 0.00035 -0.00058 -0.00023 0.00063 D95 -0.00201 -0.00000 0.00004 -0.00006 -0.00002 -0.00203 D96 3.13998 -0.00003 0.00057 -0.00095 -0.00038 3.13960 D97 3.13956 -0.00002 -0.00002 -0.00023 -0.00024 3.13932 D98 -0.00243 0.00001 -0.00055 0.00067 0.00012 -0.00231 D99 -0.00232 -0.00001 0.00061 -0.00074 -0.00012 -0.00244 D100 3.13887 0.00002 0.00008 0.00016 0.00024 3.13911 D101 -3.13157 0.00001 0.00112 -0.00103 0.00009 -3.13148 D102 0.02315 0.00000 0.00193 -0.00187 0.00006 0.02320 D103 0.00854 -0.00001 0.00039 -0.00045 -0.00007 0.00847 D104 -3.11993 -0.00001 0.00120 -0.00130 -0.00010 -3.12003 D105 3.13342 -0.00001 -0.00127 0.00118 -0.00010 3.13333 D106 -0.00452 -0.00001 -0.00158 0.00149 -0.00009 -0.00460 D107 -0.00672 0.00001 -0.00056 0.00062 0.00006 -0.00666 D108 3.13853 0.00001 -0.00086 0.00093 0.00007 3.13859 D109 -0.00467 0.00000 0.00013 -0.00009 0.00004 -0.00463 D110 -3.13952 -0.00000 0.00020 -0.00022 -0.00002 -3.13954 D111 3.12398 0.00001 -0.00068 0.00075 0.00007 3.12405 D112 -0.01087 0.00000 -0.00061 0.00062 0.00001 -0.01086 D113 0.00106 -0.00000 0.00021 -0.00024 -0.00003 0.00104 D114 -3.13833 0.00000 0.00010 -0.00008 0.00002 -3.13831 D115 3.13895 -0.00000 0.00051 -0.00055 -0.00003 3.13892 D116 -0.00044 0.00000 0.00040 -0.00039 0.00001 -0.00043 D117 -0.00113 -0.00000 -0.00048 0.00048 0.00000 -0.00113 D118 -3.13972 -0.00000 -0.00042 0.00037 -0.00005 -3.13977 D119 3.13376 0.00000 -0.00054 0.00060 0.00005 3.13382 D120 -0.00483 0.00000 -0.00049 0.00049 0.00000 -0.00483 D121 0.00292 -0.00000 0.00031 -0.00031 -0.00001 0.00291 D122 3.14151 0.00000 0.00025 -0.00020 0.00005 3.14156 D123 -3.14086 -0.00000 0.00043 -0.00047 -0.00005 -3.14091 D124 -0.00227 -0.00000 0.00037 -0.00036 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.053029 0.000006 NO RMS Displacement 0.007594 0.000004 NO Predicted change in Energy=-8.617173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763294 -1.640541 2.627476 2 9 0 -3.564872 -1.008059 1.754790 3 9 0 -6.954057 -0.904543 -1.479600 4 8 0 -0.769311 0.270981 -1.203904 5 7 0 -2.133261 1.986923 0.761408 6 7 0 1.554661 -1.068820 0.258311 7 7 0 -1.844633 2.696709 -0.351031 8 7 0 -3.721708 3.485733 0.620161 9 7 0 8.608513 0.941471 -1.743951 10 6 0 -1.497464 -0.218384 -0.100960 11 6 0 -0.874500 -1.584890 0.308222 12 6 0 -1.379327 0.793032 1.067497 13 6 0 -2.971635 -0.419723 -0.465206 14 6 0 -0.806305 -2.541174 -0.883649 15 6 0 0.488717 -1.409038 0.915596 16 6 0 -3.935399 -0.798879 0.469914 17 6 0 -3.416833 -0.213736 -1.772135 18 6 0 2.655152 -0.966703 1.077811 19 6 0 -5.275783 -0.968330 0.161183 20 6 0 -4.751517 -0.372654 -2.134052 21 6 0 -3.258690 2.459075 1.316570 22 6 0 2.412739 -1.239772 2.401752 23 6 0 -5.660586 -0.747671 -1.154688 24 6 0 3.941328 -0.571511 0.491637 25 6 0 -2.826112 3.583783 -0.390206 26 6 0 5.140130 -0.656801 1.216790 27 6 0 3.978057 -0.093414 -0.827480 28 6 0 6.342278 -0.267084 0.648068 29 6 0 5.174685 0.297478 -1.408183 30 6 0 6.364346 0.213612 -0.670191 31 6 0 7.601152 0.614562 -1.261997 32 1 0 -1.532621 -2.008309 1.073713 33 1 0 -0.328165 1.060850 1.197062 34 1 0 -1.763155 0.385442 2.001301 35 1 0 -0.137646 -2.143279 -1.648480 36 1 0 -1.798632 -2.678872 -1.321177 37 1 0 -0.430206 -3.516241 -0.563257 38 1 0 -0.981949 1.221248 -1.277992 39 1 0 -2.684837 0.073302 -2.518836 40 1 0 -5.990770 -1.259303 0.922014 41 1 0 -5.087145 -0.210920 -3.152657 42 1 0 -3.688719 2.036268 2.213398 43 1 0 3.096896 -1.216481 3.238635 44 1 0 -2.887116 4.326781 -1.173280 45 1 0 5.140111 -1.042066 2.231355 46 1 0 3.051006 -0.030885 -1.387213 47 1 0 7.265624 -0.337507 1.213872 48 1 0 5.195859 0.669158 -2.427634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460340 0.000000 3 F 8.773100 4.685997 0.000000 4 O 4.547776 4.266729 6.301504 0.000000 5 N 5.003072 3.465001 6.051675 2.944022 0.000000 6 N 2.562434 5.334112 8.685943 3.055157 4.815749 7 N 5.872352 4.595543 6.352079 2.787089 1.350786 8 N 7.100933 4.637472 5.842226 4.730591 2.188503 9 N 9.344710 12.815348 15.673903 9.417260 11.079508 10 C 3.818104 2.888177 5.669733 1.409316 2.451794 11 C 2.839790 3.108600 6.373397 2.396215 3.814145 12 C 3.598143 2.914260 6.359802 2.409132 1.444812 13 C 5.000477 2.372015 4.138084 2.423422 2.828320 14 C 3.950036 4.113575 6.389725 2.830574 4.997068 15 C 1.749148 4.158919 7.834945 2.982847 4.293144 16 C 5.238434 1.353497 3.595006 3.737697 3.330669 17 C 6.234245 3.618295 3.615902 2.750856 3.592950 18 C 2.536660 6.256893 9.943899 4.297096 5.634973 19 C 6.557814 2.338456 2.347944 4.869049 4.355368 20 C 7.395460 4.115210 2.358474 4.139735 4.561420 21 C 5.890813 3.508106 5.726101 4.163839 1.340792 22 C 1.712377 6.016983 10.144661 5.040692 5.811059 23 C 7.507877 3.595119 1.342849 4.996464 4.857103 24 C 3.975491 7.624249 11.077279 5.076886 6.596893 25 C 7.020242 5.121698 6.194496 3.983365 2.087156 26 C 4.702602 8.728682 12.393597 6.453063 7.752346 27 C 4.966389 8.024990 10.981544 4.776188 6.648351 28 C 6.076965 9.996275 13.480574 7.368447 8.770870 29 C 6.285127 9.385557 12.188369 5.947564 7.808164 30 C 6.759014 10.293803 13.389745 7.153824 8.797922 31 C 8.183507 11.679641 14.635886 8.377713 10.036750 32 H 2.796544 2.365250 6.093413 3.311396 4.052182 33 H 3.245748 3.881716 7.411460 2.565763 2.075036 34 H 3.298431 2.291026 6.381709 3.357703 2.058896 35 H 4.398664 4.961537 6.930112 2.534818 5.181564 36 H 4.820110 3.920815 5.454517 3.126482 5.120428 37 H 3.888891 4.635779 7.086698 3.855965 5.911002 38 H 5.146687 4.564983 6.342375 0.976582 2.463926 39 H 6.427393 4.495295 4.501381 2.331815 3.837470 40 H 6.976484 2.577134 2.611805 5.841655 5.044219 41 H 8.347537 5.199594 2.601076 4.761676 5.373625 42 H 5.788852 3.081167 5.740125 4.828782 2.128417 43 H 2.449294 6.828205 11.107687 6.074228 6.614604 44 H 7.961166 6.123191 6.633295 4.575538 3.128298 45 H 4.435269 8.718085 12.651443 6.960342 8.014828 46 H 4.893092 7.388971 10.043561 3.836606 5.963619 47 H 6.780595 10.864708 14.483634 8.412852 9.692613 48 H 7.108901 9.851707 12.288034 6.102402 8.100772 6 7 8 9 10 6 N 0.000000 7 N 5.109374 0.000000 8 N 6.979610 2.255923 0.000000 9 N 7.603101 10.690619 12.810021 0.000000 10 C 3.188696 2.946325 4.380384 10.304147 0.000000 11 C 2.483877 4.439354 5.823669 10.026038 1.556551 12 C 3.567850 2.419239 3.596874 10.377052 1.549907 13 C 4.629487 3.315918 4.122283 11.729785 1.531793 14 C 3.007667 5.366305 6.861824 10.075104 2.546695 15 C 1.297694 4.889378 6.463261 8.861669 2.529023 16 C 5.500763 4.155044 4.292568 12.856116 2.570291 17 C 5.437796 3.600283 4.416118 12.080738 2.544960 18 C 1.375896 5.975804 7.790891 6.859006 4.381062 19 C 6.831873 5.046550 4.739671 14.143922 3.860936 20 C 6.780555 4.588042 4.851118 13.430171 3.840068 21 C 6.060883 2.199300 1.324159 12.349106 3.504297 22 C 2.315138 6.418638 7.945811 7.767386 4.753577 23 C 7.359313 5.202991 4.983076 14.380807 4.326901 24 C 2.449069 6.698410 8.671786 5.391621 5.482365 25 C 6.423275 1.323532 1.353716 11.813767 4.038000 26 C 3.734170 7.905124 9.800445 4.832198 6.781322 27 C 2.828994 6.474218 8.613497 4.832394 5.524923 28 C 4.869905 8.764005 10.740961 3.509726 7.875594 29 C 4.212902 7.492976 9.665659 3.509792 6.818542 30 C 5.063577 8.582247 10.681773 2.592108 7.894219 31 C 6.457954 9.715351 11.831877 1.163582 9.210137 32 H 3.328487 4.925895 5.931468 10.930829 2.141243 33 H 2.993623 2.715198 4.210583 9.408933 2.165309 34 H 4.020049 3.298797 3.918582 11.041176 2.203338 35 H 2.766626 5.293644 7.048263 9.274702 2.819423 36 H 4.041241 5.462616 6.743098 11.026980 2.762903 37 H 3.256462 6.375452 7.827011 10.147101 3.496944 38 H 3.746869 1.944342 4.029536 9.605849 1.929690 39 H 5.195222 3.505365 4.751114 11.353145 2.709439 40 H 7.576959 5.870360 5.268313 15.002994 4.724382 41 H 7.515602 5.178542 5.455623 13.816059 4.711551 42 H 6.399763 3.226939 2.154168 12.964610 3.904012 43 H 3.358961 7.253789 8.686805 7.736978 5.766908 44 H 7.133817 2.102379 2.149497 11.997311 4.872323 45 H 4.092563 8.332695 10.081109 5.636247 7.083470 46 H 2.454406 5.699186 7.890869 5.653195 4.730559 47 H 5.836353 9.728934 11.648653 3.491110 8.861980 48 H 4.846978 7.615232 9.835912 3.491100 7.141549 11 12 13 14 15 11 C 0.000000 12 C 2.546736 0.000000 13 C 2.520670 2.520991 0.000000 14 C 1.529603 3.905414 3.060115 0.000000 15 C 1.502727 2.891673 3.854788 2.489196 0.000000 16 C 3.164342 3.069982 1.395367 3.828702 4.488176 17 C 3.559691 3.637103 1.395956 3.608494 4.889372 18 C 3.665088 4.401567 5.860104 4.278782 2.217074 19 C 4.446690 4.371060 2.449986 4.851984 5.830336 20 C 4.739776 4.793788 2.440337 4.672332 6.150975 21 C 4.801540 2.523835 3.397735 5.988126 5.400568 22 C 3.912534 4.504697 6.154950 4.780142 2.437042 23 C 5.074215 5.063699 2.795245 5.182100 6.522071 24 C 4.924711 5.522949 6.980519 5.320808 3.577949 25 C 5.568822 3.465022 4.006852 6.468246 6.133634 26 C 6.153261 6.680390 8.287704 6.582005 4.721464 27 C 5.202079 5.751372 6.966773 5.374458 4.116391 28 C 7.343977 7.805316 9.381453 7.656362 5.969909 29 C 6.563687 7.023506 8.232016 6.641183 5.501858 30 C 7.522818 7.957371 9.359683 7.684571 6.298470 31 C 8.896059 9.279407 10.653096 8.988167 7.708671 32 H 1.094707 2.805539 2.638681 2.154704 2.114221 33 H 2.844022 1.092454 3.455888 4.187189 2.616651 34 H 2.745621 1.088781 2.862232 4.219430 3.077310 35 H 2.164124 4.188105 3.521686 1.091050 2.739695 36 H 2.169276 4.235056 2.685587 1.093208 3.442034 37 H 2.164945 4.704256 4.007106 1.093095 2.733447 38 H 3.225218 2.417146 2.704118 3.787107 3.727343 39 H 3.744219 3.883832 2.131366 3.610845 4.905517 40 H 5.163232 5.049619 3.427018 5.637579 6.481219 41 H 5.622441 5.706622 3.426569 5.376250 7.005455 42 H 4.966117 2.862170 3.704190 6.233217 5.568248 43 H 4.949246 5.365496 7.154042 5.829495 3.498026 44 H 6.418203 4.447683 4.799772 7.182093 6.975619 45 H 6.337874 6.872061 8.570833 6.878259 4.847820 46 H 4.549619 5.131500 6.105202 4.629684 3.710467 47 H 8.284793 8.719789 10.374369 8.626226 6.867577 48 H 7.029574 7.447440 8.470227 6.979692 6.136227 16 17 18 19 20 16 C 0.000000 17 C 2.374465 0.000000 18 C 6.620655 6.749678 0.000000 19 C 1.385878 2.786184 7.983730 0.000000 20 C 2.761947 1.391984 8.094919 2.428536 0.000000 21 C 3.433515 4.087667 6.838603 4.141339 4.706805 22 C 6.650207 7.242789 1.373372 8.012940 8.523613 23 C 2.370279 2.387626 8.612986 1.388625 1.387876 24 C 7.880038 7.706828 1.467659 9.231565 9.082915 25 C 4.601961 4.084094 7.273669 5.198716 4.733031 26 C 9.107317 9.074777 2.508080 10.473900 10.447658 27 C 8.050074 7.455953 2.478476 9.347538 8.831226 28 C 10.292968 10.054873 3.777439 11.649384 11.437816 29 C 9.366048 8.614405 3.758505 10.643188 9.975241 30 C 10.411998 9.852328 4.266939 11.729482 11.227154 31 C 11.751142 11.060846 5.695438 13.051684 12.422701 32 H 2.756925 3.856111 4.315368 3.990680 4.829742 33 H 4.123042 4.469962 3.609068 5.446975 5.719903 34 H 2.909709 4.163230 4.711960 4.190142 5.158116 35 H 4.551695 3.806769 4.076361 5.572776 4.965752 36 H 3.362760 2.983091 5.340680 4.148966 3.833919 37 H 4.553886 4.613877 4.325816 5.522343 5.569853 38 H 3.982330 2.869149 4.854425 5.030157 4.181269 39 H 3.355179 1.084330 6.521730 3.870464 2.148977 40 H 2.154283 3.869987 8.652275 1.083853 3.414884 41 H 3.846457 2.166977 8.855011 3.404524 1.084601 42 H 3.337461 4.584857 7.110000 3.969631 5.082595 43 H 7.569239 8.279008 2.219614 8.923791 9.548581 44 H 5.483737 4.610371 7.987810 5.960261 5.146238 45 H 9.248065 9.483425 2.740687 10.619882 10.832783 46 H 7.269704 6.481862 2.666233 8.521253 7.845632 47 H 11.235179 11.092630 4.655196 12.601308 12.474835 48 H 9.691790 8.682606 4.628107 10.910482 10.006091 21 22 23 24 25 21 C 0.000000 22 C 6.857420 0.000000 23 C 4.707382 8.835667 0.000000 24 C 7.855267 2.536078 9.743622 0.000000 25 C 2.089300 7.649005 5.232606 7.990142 0.000000 26 C 8.958728 3.030289 11.058374 1.403655 9.166570 27 C 7.967600 3.767266 9.666362 1.403566 7.746593 28 C 10.002871 4.411667 12.147002 2.425224 9.998329 29 C 9.122422 4.950463 10.888512 2.426031 8.709123 30 C 10.079293 5.211943 12.073019 2.799514 9.792904 31 C 11.313152 6.616740 13.331951 4.228040 10.876771 32 H 4.795395 4.233226 4.857476 5.689228 5.923484 33 H 3.249199 3.775804 6.102146 4.625019 3.889004 34 H 2.646779 4.498864 5.141418 5.977957 4.132623 35 H 6.301913 4.870850 5.717903 4.867093 6.450608 36 H 5.957179 5.802315 4.321105 6.377649 6.414302 37 H 6.873025 4.696374 5.947407 5.375365 7.495376 38 H 3.667086 5.578624 5.077548 5.530301 3.125808 39 H 4.553192 7.205667 3.374905 7.306490 4.107858 40 H 4.631012 8.532818 2.164134 9.965182 5.932323 41 H 5.517800 9.389263 2.146816 9.742906 5.209911 42 H 1.080737 6.927894 4.794015 8.245156 3.149229 43 H 7.589303 1.081196 9.808902 2.945343 8.443521 44 H 3.134604 8.476782 5.782953 8.566963 1.081190 45 H 9.145200 2.739832 11.322854 2.164514 9.577671 46 H 7.302233 4.028033 8.744123 2.148262 6.971396 47 H 10.890023 5.076970 13.147822 3.409886 10.944986 48 H 9.418188 5.891752 11.022260 3.411049 8.774861 26 27 28 29 30 26 C 0.000000 27 C 2.418028 0.000000 28 C 1.385816 2.792302 0.000000 29 C 2.793264 1.386337 2.431085 0.000000 30 C 2.411850 2.411095 1.403339 1.402484 0.000000 31 C 3.717174 3.717103 2.451614 2.451461 1.428526 32 H 6.809746 6.135872 8.076328 7.514280 8.386907 33 H 5.731750 4.896390 6.823461 6.136073 6.999582 34 H 7.025459 6.418163 8.243487 7.730843 8.557024 35 H 6.186624 4.670653 7.126266 5.851145 6.984833 36 H 7.660056 6.348107 8.716024 7.582438 8.684725 37 H 6.509501 5.587338 7.608605 6.831775 7.751720 38 H 6.872470 5.151014 7.718105 6.226912 7.439946 39 H 8.701612 6.876236 9.572562 7.940773 9.237147 40 H 11.151091 10.188107 12.375929 11.511766 12.544061 41 H 11.130499 9.359387 12.044931 10.421458 11.725165 42 H 9.284095 8.518329 10.410408 9.731350 10.616086 43 H 2.928464 4.309410 4.259683 5.310574 5.291532 44 H 9.746034 8.172410 10.469127 9.015713 10.137100 45 H 1.085252 3.406873 2.133682 3.878377 3.390345 46 H 3.396622 1.084727 3.876936 2.149016 3.398841 47 H 2.149345 3.877473 1.085201 3.413269 2.160029 48 H 3.878543 2.150593 3.413322 1.085299 2.159048 31 32 33 34 35 31 C 0.000000 32 H 9.785745 0.000000 33 H 8.313857 3.299343 0.000000 34 H 9.919267 2.577520 1.778250 0.000000 35 H 8.224601 3.061782 4.289505 4.728384 0.000000 36 H 9.960229 2.501183 4.742291 4.519972 1.775629 37 H 9.058393 2.483717 4.904987 4.855599 1.774351 38 H 8.604531 4.032839 2.564966 3.473128 3.488575 39 H 10.376617 4.308957 4.509661 4.623696 3.486966 40 H 13.893222 4.523175 6.125672 4.662915 6.453519 41 H 12.854917 5.807533 6.571555 6.161805 5.522145 42 H 11.897933 4.722949 3.643858 2.545193 6.707670 43 H 6.625461 5.171683 4.591873 5.264717 5.933390 44 H 11.126195 6.856894 4.778394 5.184149 7.046068 45 H 4.583083 6.840988 5.949291 7.053069 6.642328 46 H 4.597403 5.565609 4.391942 5.901822 3.833794 47 H 2.673751 8.956581 7.721484 9.091840 8.140165 48 H 2.673411 8.043675 6.618662 8.253717 6.079734 36 37 38 39 40 36 H 0.000000 37 H 1.774322 0.000000 38 H 3.984944 4.822766 0.000000 39 H 3.129570 4.668240 2.399438 0.000000 40 H 4.961966 6.182206 6.006784 4.954238 0.000000 41 H 4.501046 6.270344 4.734777 2.500719 4.303323 42 H 6.188554 7.011282 4.492290 5.220637 4.222310 43 H 6.848114 5.673071 6.555868 8.260777 9.378392 44 H 7.091251 8.241452 3.644854 4.465817 6.725121 45 H 7.965286 6.705210 7.410649 9.221614 11.209732 46 H 5.525865 4.994542 4.224274 5.847335 9.412505 47 H 9.698928 8.514008 8.755659 10.635485 13.291609 48 H 7.833037 7.255762 6.308074 7.903717 11.835530 41 42 43 44 45 41 H 0.000000 42 H 5.983310 0.000000 43 H 10.432559 7.594476 0.000000 44 H 5.417453 4.166366 9.273680 0.000000 45 H 11.587715 9.350118 2.284680 10.239747 0.000000 46 H 8.329388 7.915897 4.775585 7.368603 4.298939 47 H 13.102423 11.253066 4.717049 11.425069 2.459568 48 H 10.346031 10.116516 6.329919 8.960251 4.963625 46 47 48 46 H 0.000000 47 H 4.962123 0.000000 48 H 2.484538 4.307884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864358 0.0628770 0.0602015 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4328497520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3785707931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000160 0.000320 0.000601 Rot= 1.000000 0.000015 -0.000055 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 3.44D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3705 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 812 242. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26265853 A.U. after 8 cycles NFock= 8 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 -0.000037976 -0.000003812 -0.000027106 2 9 0.000027239 -0.000063630 0.000036592 3 9 0.000079308 0.000019644 0.000036181 4 8 -0.000036122 -0.000098156 0.000088653 5 7 -0.000021588 -0.000188523 0.000067019 6 7 -0.000032032 -0.000110496 0.000136677 7 7 -0.000197832 0.000094186 0.000025117 8 7 0.000302102 -0.000175759 -0.000066125 9 7 -0.000095379 -0.000028769 0.000041093 10 6 0.000020506 0.000034398 -0.000005536 11 6 0.000007669 0.000100746 -0.000127011 12 6 0.000060820 0.000056177 0.000020647 13 6 -0.000019775 0.000081861 -0.000023369 14 6 -0.000013001 -0.000070327 -0.000064530 15 6 0.000019607 0.000050910 0.000026249 16 6 -0.000032067 0.000026026 0.000001762 17 6 -0.000002804 0.000003180 -0.000000964 18 6 -0.000061500 0.000056295 0.000005292 19 6 0.000060445 0.000012786 0.000025640 20 6 -0.000006232 -0.000028493 0.000040451 21 6 -0.000038603 -0.000055291 0.000154834 22 6 0.000085198 -0.000008815 -0.000002348 23 6 -0.000104802 -0.000019904 -0.000096682 24 6 0.000077374 -0.000042233 0.000015855 25 6 -0.000062366 0.000257793 -0.000195119 26 6 0.000015673 0.000046896 -0.000060806 27 6 0.000007133 0.000030370 -0.000089018 28 6 -0.000117235 -0.000032420 0.000017188 29 6 -0.000005095 -0.000043603 0.000111855 30 6 0.000005411 0.000019798 -0.000053880 31 6 0.000127409 0.000042246 -0.000060013 32 1 -0.000033921 -0.000047411 0.000051656 33 1 0.000002853 0.000016211 0.000002613 34 1 -0.000027481 -0.000017718 -0.000036768 35 1 -0.000006088 0.000016586 0.000039006 36 1 0.000009428 -0.000012014 0.000000291 37 1 0.000005383 -0.000002174 -0.000014796 38 1 0.000003821 0.000062155 -0.000064774 39 1 0.000043191 0.000019283 0.000030695 40 1 -0.000006723 -0.000000829 -0.000004894 41 1 -0.000012685 0.000003266 0.000004694 42 1 -0.000020471 -0.000017869 0.000025516 43 1 0.000022835 -0.000003023 -0.000011422 44 1 0.000001401 0.000020854 -0.000022521 45 1 -0.000010004 -0.000010791 0.000031618 46 1 -0.000016268 -0.000008522 0.000017512 47 1 0.000023263 0.000006222 -0.000006822 48 1 0.000009983 0.000012694 -0.000020204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302102 RMS 0.000066516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273731 RMS 0.000043583 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= -6.20D-06 DEPred=-8.62D-06 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 5.0454D-01 8.8207D-02 Trust test= 7.20D-01 RLast= 2.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00348 0.00404 0.00628 0.00683 0.00938 Eigenvalues --- 0.00982 0.01185 0.01303 0.01481 0.01675 Eigenvalues --- 0.01695 0.01711 0.01778 0.01798 0.01974 Eigenvalues --- 0.01986 0.02056 0.02062 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02178 0.02192 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02261 0.02350 0.02439 0.02499 Eigenvalues --- 0.02553 0.02587 0.02674 0.03976 0.04870 Eigenvalues --- 0.05053 0.05438 0.05514 0.05639 0.05676 Eigenvalues --- 0.05952 0.06420 0.07366 0.09108 0.12656 Eigenvalues --- 0.14102 0.15891 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16151 0.16852 Eigenvalues --- 0.17115 0.18595 0.19912 0.21819 0.22240 Eigenvalues --- 0.22520 0.22623 0.23283 0.23527 0.23770 Eigenvalues --- 0.24017 0.24467 0.24544 0.24848 0.24973 Eigenvalues --- 0.24998 0.24999 0.25000 0.25144 0.26171 Eigenvalues --- 0.27395 0.27635 0.28699 0.29197 0.29329 Eigenvalues --- 0.29905 0.31882 0.32787 0.32921 0.34328 Eigenvalues --- 0.34446 0.34469 0.34498 0.34768 0.35255 Eigenvalues --- 0.35334 0.35346 0.35362 0.35399 0.35449 Eigenvalues --- 0.35548 0.35647 0.35877 0.35881 0.35961 Eigenvalues --- 0.36135 0.39221 0.40991 0.41530 0.42230 Eigenvalues --- 0.42766 0.42884 0.43980 0.45215 0.45658 Eigenvalues --- 0.46438 0.46642 0.47173 0.47407 0.47447 Eigenvalues --- 0.47661 0.47898 0.48103 0.49135 0.51677 Eigenvalues --- 0.52593 0.52754 0.55054 0.56196 0.59979 Eigenvalues --- 0.61689 0.64876 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.27804401D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68184 0.30596 0.19597 -0.11475 -0.07161 RFO-DIIS coefs: 0.00259 Iteration 1 RMS(Cart)= 0.00521273 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00000 -0.00025 0.00023 -0.00003 3.30539 R2 3.23592 0.00008 -0.00019 0.00056 0.00036 3.23629 R3 2.55774 0.00005 -0.00018 0.00033 0.00015 2.55789 R4 2.53762 -0.00009 0.00024 -0.00045 -0.00021 2.53741 R5 2.66322 -0.00005 0.00011 -0.00028 -0.00017 2.66305 R6 1.84547 0.00006 0.00001 0.00007 0.00008 1.84556 R7 2.55262 0.00020 -0.00027 0.00054 0.00027 2.55289 R8 2.73030 -0.00002 0.00020 -0.00030 -0.00010 2.73020 R9 2.53373 -0.00006 0.00001 -0.00006 -0.00005 2.53368 R10 2.45229 -0.00011 0.00017 -0.00041 -0.00024 2.45204 R11 2.60007 -0.00004 -0.00008 -0.00016 -0.00024 2.59983 R12 2.50111 -0.00002 0.00006 -0.00006 0.00000 2.50111 R13 2.50230 0.00004 -0.00003 -0.00006 -0.00009 2.50221 R14 2.55815 -0.00006 -0.00005 -0.00016 -0.00021 2.55794 R15 2.19885 -0.00011 0.00002 -0.00016 -0.00014 2.19871 R16 2.94146 0.00003 -0.00043 0.00030 -0.00014 2.94132 R17 2.92890 -0.00004 0.00004 -0.00033 -0.00029 2.92861 R18 2.89467 -0.00004 0.00012 -0.00053 -0.00041 2.89426 R19 2.89053 0.00007 -0.00011 0.00025 0.00014 2.89067 R20 2.83974 0.00006 -0.00010 0.00026 0.00016 2.83990 R21 2.06870 0.00008 -0.00002 0.00032 0.00030 2.06900 R22 2.06444 0.00001 0.00001 0.00003 0.00004 2.06448 R23 2.05750 -0.00002 -0.00002 0.00011 0.00009 2.05758 R24 2.63686 0.00000 0.00021 -0.00034 -0.00013 2.63673 R25 2.63798 -0.00005 -0.00009 -0.00016 -0.00024 2.63773 R26 2.06179 -0.00003 0.00007 -0.00017 -0.00011 2.06168 R27 2.06586 -0.00001 -0.00001 0.00004 0.00003 2.06589 R28 2.06565 0.00000 0.00002 0.00001 0.00003 2.06568 R29 2.61893 -0.00002 0.00008 -0.00011 -0.00004 2.61889 R30 2.63047 0.00001 0.00005 0.00001 0.00006 2.63053 R31 2.04909 0.00001 -0.00000 0.00005 0.00005 2.04913 R32 2.59530 -0.00003 0.00009 -0.00011 -0.00002 2.59527 R33 2.77347 0.00003 -0.00009 0.00012 0.00004 2.77351 R34 2.62412 0.00004 -0.00013 0.00019 0.00006 2.62418 R35 2.04818 0.00000 -0.00002 -0.00001 -0.00003 2.04816 R36 2.62271 -0.00002 -0.00010 0.00003 -0.00007 2.62263 R37 2.04960 0.00000 -0.00004 0.00001 -0.00003 2.04957 R38 2.04230 0.00003 -0.00006 0.00016 0.00010 2.04240 R39 2.04316 0.00001 -0.00004 0.00002 -0.00002 2.04314 R40 2.65252 -0.00005 0.00005 -0.00025 -0.00021 2.65231 R41 2.65236 0.00003 -0.00019 0.00005 -0.00014 2.65222 R42 2.04315 0.00003 -0.00007 0.00015 0.00008 2.04323 R43 2.61881 -0.00005 0.00008 -0.00015 -0.00007 2.61874 R44 2.05083 0.00004 -0.00004 0.00019 0.00015 2.05098 R45 2.61980 -0.00002 0.00010 -0.00006 0.00005 2.61984 R46 2.04984 0.00000 0.00004 0.00003 0.00007 2.04991 R47 2.65193 0.00001 -0.00009 -0.00002 -0.00011 2.65181 R48 2.05073 0.00002 -0.00003 0.00008 0.00005 2.05078 R49 2.65031 -0.00003 -0.00001 -0.00015 -0.00016 2.65015 R50 2.05092 0.00002 -0.00005 0.00010 0.00004 2.05096 R51 2.69952 0.00004 0.00002 0.00020 0.00023 2.69975 A1 1.56202 0.00002 -0.00004 0.00009 0.00005 1.56207 A2 1.85955 0.00011 -0.00055 0.00108 0.00053 1.86008 A3 2.09114 0.00013 -0.00005 0.00037 0.00032 2.09145 A4 1.91273 -0.00007 0.00008 -0.00028 -0.00020 1.91253 A5 2.26695 -0.00006 -0.00011 0.00009 -0.00002 2.26693 A6 1.95495 0.00010 -0.00024 0.00061 0.00037 1.95532 A7 1.79067 0.00017 -0.00061 0.00122 0.00062 1.79128 A8 1.78990 0.00027 -0.00092 0.00187 0.00095 1.79085 A9 1.87946 -0.00000 -0.00054 0.00056 0.00002 1.87948 A10 1.90078 0.00002 -0.00040 0.00075 0.00035 1.90112 A11 1.93561 -0.00001 -0.00009 0.00028 0.00019 1.93580 A12 1.92219 -0.00000 -0.00000 0.00015 0.00015 1.92233 A13 1.90952 0.00000 0.00057 -0.00071 -0.00014 1.90938 A14 1.91601 -0.00002 0.00044 -0.00098 -0.00054 1.91547 A15 1.94106 0.00003 0.00001 0.00001 0.00002 1.94108 A16 1.94613 0.00001 -0.00032 0.00045 0.00013 1.94626 A17 1.85748 -0.00001 0.00019 -0.00020 -0.00000 1.85748 A18 1.92587 -0.00001 -0.00018 0.00022 0.00004 1.92590 A19 1.90695 0.00000 0.00021 -0.00013 0.00008 1.90703 A20 1.88389 -0.00002 0.00012 -0.00039 -0.00027 1.88362 A21 1.91744 0.00002 -0.00005 0.00008 0.00002 1.91747 A22 1.90143 0.00002 0.00001 0.00034 0.00036 1.90179 A23 1.88292 -0.00004 -0.00006 -0.00020 -0.00026 1.88266 A24 1.89941 -0.00000 0.00001 0.00003 0.00003 1.89944 A25 1.95564 -0.00002 0.00017 -0.00065 -0.00049 1.95516 A26 1.90632 0.00002 -0.00008 0.00044 0.00036 1.90667 A27 2.14250 0.00000 0.00032 -0.00071 -0.00039 2.14211 A28 2.10616 -0.00004 -0.00023 0.00038 0.00015 2.10631 A29 2.03448 0.00003 -0.00009 0.00033 0.00024 2.03472 A30 1.92362 -0.00006 0.00021 -0.00083 -0.00063 1.92299 A31 1.92851 0.00002 -0.00003 0.00018 0.00015 1.92866 A32 1.92264 0.00002 -0.00001 0.00025 0.00024 1.92288 A33 1.89830 0.00002 -0.00008 0.00023 0.00015 1.89845 A34 1.89644 0.00001 -0.00008 0.00008 -0.00000 1.89644 A35 1.89364 -0.00001 -0.00001 0.00011 0.00010 1.89374 A36 1.98391 -0.00006 0.00019 -0.00040 -0.00020 1.98371 A37 2.12056 0.00009 -0.00019 0.00065 0.00045 2.12101 A38 2.17866 -0.00003 0.00000 -0.00025 -0.00025 2.17841 A39 2.08185 0.00001 0.00025 -0.00042 -0.00017 2.08169 A40 2.04581 0.00002 -0.00022 0.00056 0.00033 2.04614 A41 2.15549 -0.00003 -0.00003 -0.00013 -0.00016 2.15534 A42 2.13219 -0.00001 0.00009 -0.00023 -0.00014 2.13205 A43 2.05837 -0.00005 0.00024 -0.00058 -0.00034 2.05803 A44 2.09261 0.00006 -0.00033 0.00080 0.00048 2.09309 A45 2.00230 -0.00001 0.00006 -0.00012 -0.00007 2.00224 A46 2.07491 -0.00001 -0.00010 -0.00013 -0.00023 2.07468 A47 2.20587 0.00002 0.00003 0.00027 0.00031 2.20618 A48 2.04843 0.00002 -0.00001 0.00009 0.00008 2.04852 A49 2.11118 0.00000 -0.00005 0.00009 0.00004 2.11122 A50 2.12357 -0.00002 0.00006 -0.00018 -0.00012 2.12345 A51 2.06624 0.00000 -0.00005 0.00012 0.00007 2.06631 A52 2.12218 0.00001 -0.00009 0.00016 0.00007 2.12225 A53 2.09477 -0.00001 0.00013 -0.00028 -0.00015 2.09462 A54 1.92705 -0.00012 0.00049 -0.00091 -0.00042 1.92663 A55 2.14102 0.00006 -0.00007 0.00042 0.00035 2.14137 A56 2.21507 0.00005 -0.00043 0.00050 0.00007 2.21514 A57 1.92158 -0.00005 0.00003 -0.00018 -0.00015 1.92143 A58 2.10893 0.00005 -0.00019 0.00042 0.00023 2.10916 A59 2.25261 0.00000 0.00016 -0.00024 -0.00008 2.25253 A60 2.06876 -0.00001 -0.00004 0.00001 -0.00003 2.06873 A61 2.08489 0.00002 -0.00004 0.00017 0.00013 2.08502 A62 2.12953 -0.00001 0.00009 -0.00018 -0.00010 2.12943 A63 2.12440 -0.00000 0.00017 0.00005 0.00022 2.12462 A64 2.08290 -0.00001 -0.00007 -0.00012 -0.00019 2.08271 A65 2.07588 0.00001 -0.00010 0.00007 -0.00003 2.07585 A66 2.00421 -0.00026 0.00094 -0.00188 -0.00094 2.00326 A67 2.12218 0.00012 -0.00043 0.00093 0.00049 2.12267 A68 2.15678 0.00013 -0.00050 0.00095 0.00045 2.15723 A69 2.10803 -0.00000 0.00006 -0.00003 0.00003 2.10806 A70 2.09963 -0.00001 0.00004 -0.00017 -0.00013 2.09950 A71 2.07545 0.00001 -0.00010 0.00020 0.00010 2.07555 A72 2.10866 -0.00003 0.00009 -0.00024 -0.00015 2.10851 A73 2.07400 -0.00001 0.00006 -0.00033 -0.00027 2.07373 A74 2.10051 0.00004 -0.00015 0.00057 0.00042 2.10094 A75 2.08918 0.00003 -0.00000 0.00022 0.00022 2.08940 A76 2.10118 0.00000 -0.00003 0.00019 0.00016 2.10134 A77 2.09280 -0.00003 0.00003 -0.00041 -0.00038 2.09243 A78 2.08852 0.00003 -0.00001 0.00035 0.00034 2.08886 A79 2.10234 -0.00000 -0.00003 0.00004 0.00001 2.10235 A80 2.09233 -0.00003 0.00004 -0.00039 -0.00035 2.09198 A81 2.09607 -0.00004 -0.00003 -0.00037 -0.00040 2.09567 A82 2.09314 0.00002 0.00006 0.00009 0.00015 2.09329 A83 2.09397 0.00002 -0.00002 0.00028 0.00025 2.09422 A84 3.14162 0.00000 -0.00025 0.00185 0.00160 3.14321 A85 3.14123 -0.00000 -0.00005 0.00012 0.00007 3.14131 D1 0.00483 0.00001 0.00019 0.00032 0.00051 0.00534 D2 -3.12653 0.00000 0.00006 0.00028 0.00034 -3.12619 D3 -0.00438 -0.00000 -0.00053 0.00060 0.00007 -0.00431 D4 3.12532 0.00000 -0.00024 0.00017 -0.00007 3.12525 D5 -2.85033 -0.00002 0.00072 -0.00214 -0.00142 -2.85176 D6 -0.76619 -0.00001 0.00018 -0.00123 -0.00105 -0.76724 D7 1.34409 -0.00002 0.00041 -0.00178 -0.00137 1.34272 D8 3.00289 0.00001 0.00025 0.00043 0.00069 3.00358 D9 0.01341 0.00001 0.00077 -0.00065 0.00012 0.01353 D10 -1.01495 -0.00000 0.00147 -0.00012 0.00135 -1.01360 D11 1.06425 0.00002 0.00146 0.00016 0.00162 1.06587 D12 3.13176 0.00003 0.00133 0.00076 0.00210 3.13386 D13 1.93951 0.00000 0.00085 0.00119 0.00204 1.94155 D14 -2.26448 0.00003 0.00084 0.00147 0.00231 -2.26217 D15 -0.19696 0.00004 0.00071 0.00207 0.00278 -0.19418 D16 -0.02077 -0.00001 -0.00085 0.00082 -0.00003 -0.02080 D17 3.12980 0.00000 -0.00023 0.00006 -0.00016 3.12964 D18 -2.99018 -0.00003 -0.00027 -0.00044 -0.00070 -2.99088 D19 0.16040 -0.00002 0.00035 -0.00119 -0.00084 0.15956 D20 -0.00380 -0.00002 0.00022 -0.00116 -0.00094 -0.00474 D21 3.12716 -0.00001 0.00036 -0.00111 -0.00076 3.12640 D22 0.00030 0.00002 -0.00066 0.00167 0.00101 0.00131 D23 -3.12726 0.00001 -0.00022 0.00055 0.00033 -3.12693 D24 -0.00210 -0.00001 -0.00049 0.00031 -0.00017 -0.00227 D25 3.13219 -0.00000 -0.00022 0.00011 -0.00010 3.13208 D26 0.01798 0.00001 0.00049 -0.00055 -0.00006 0.01792 D27 -3.13307 -0.00000 -0.00016 0.00024 0.00008 -3.13298 D28 -0.00981 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13926 -0.00000 -0.00026 0.00034 0.00008 3.13934 D30 -0.93741 0.00002 0.00402 0.00023 0.00425 -0.93316 D31 1.22027 0.00003 0.00357 0.00084 0.00441 1.22468 D32 -3.01266 0.00001 0.00365 0.00050 0.00414 -3.00852 D33 -3.00787 -0.00000 0.00483 -0.00109 0.00374 -3.00413 D34 -0.85018 0.00001 0.00437 -0.00047 0.00390 -0.84629 D35 1.20007 -0.00001 0.00445 -0.00082 0.00363 1.20370 D36 1.16784 0.00002 0.00392 0.00049 0.00441 1.17224 D37 -2.95766 0.00003 0.00346 0.00110 0.00456 -2.95310 D38 -0.90741 0.00001 0.00354 0.00076 0.00430 -0.90312 D39 1.23499 0.00005 0.00188 0.00029 0.00217 1.23716 D40 -0.84545 0.00001 0.00189 -0.00019 0.00170 -0.84374 D41 -2.95543 0.00000 0.00188 -0.00034 0.00154 -2.95389 D42 -2.99085 0.00006 0.00099 0.00149 0.00248 -2.98837 D43 1.21190 0.00002 0.00100 0.00102 0.00201 1.21391 D44 -0.89809 0.00001 0.00099 0.00087 0.00186 -0.89623 D45 -0.88727 0.00005 0.00198 0.00008 0.00206 -0.88521 D46 -2.96771 0.00002 0.00199 -0.00040 0.00159 -2.96612 D47 1.20549 0.00001 0.00198 -0.00055 0.00143 1.20692 D48 -3.05432 -0.00004 -0.00209 -0.00053 -0.00262 -3.05694 D49 0.07584 -0.00003 -0.00197 -0.00022 -0.00218 0.07365 D50 1.15818 -0.00004 -0.00173 -0.00094 -0.00267 1.15551 D51 -1.99485 -0.00003 -0.00160 -0.00063 -0.00223 -1.99708 D52 -0.95306 -0.00003 -0.00237 -0.00006 -0.00242 -0.95548 D53 2.17710 -0.00002 -0.00224 0.00025 -0.00198 2.17512 D54 1.11610 0.00001 -0.00112 0.00062 -0.00050 1.11560 D55 -0.98246 0.00001 -0.00114 0.00076 -0.00038 -0.98284 D56 -3.07459 -0.00000 -0.00110 0.00035 -0.00075 -3.07534 D57 -1.05309 -0.00002 -0.00059 -0.00012 -0.00071 -1.05379 D58 3.13154 -0.00001 -0.00061 0.00002 -0.00059 3.13095 D59 1.03940 -0.00003 -0.00057 -0.00039 -0.00096 1.03845 D60 -3.12172 0.00001 -0.00075 0.00031 -0.00044 -3.12217 D61 1.06290 0.00001 -0.00077 0.00045 -0.00032 1.06258 D62 -1.02923 -0.00000 -0.00073 0.00004 -0.00069 -1.02992 D63 1.88445 -0.00003 -0.00066 -0.00202 -0.00268 1.88178 D64 -1.24572 -0.00004 -0.00080 -0.00206 -0.00287 -1.24858 D65 -2.23246 0.00000 -0.00100 -0.00153 -0.00253 -2.23499 D66 0.92056 -0.00001 -0.00115 -0.00158 -0.00272 0.91783 D67 -0.14978 -0.00001 -0.00078 -0.00180 -0.00258 -0.15236 D68 3.00324 -0.00002 -0.00093 -0.00184 -0.00277 3.00047 D69 -0.00654 -0.00003 -0.00024 -0.00022 -0.00046 -0.00700 D70 3.12631 0.00001 -0.00015 0.00046 0.00031 3.12662 D71 -3.13714 -0.00004 -0.00036 -0.00053 -0.00089 -3.13802 D72 -0.00429 -0.00000 -0.00027 0.00016 -0.00011 -0.00440 D73 -3.12840 -0.00001 0.00028 -0.00071 -0.00043 -3.12883 D74 0.01972 -0.00002 0.00035 -0.00075 -0.00040 0.01932 D75 0.00244 0.00000 0.00040 -0.00042 -0.00002 0.00242 D76 -3.13263 -0.00000 0.00047 -0.00046 0.00001 -3.13261 D77 3.13583 0.00004 0.00007 0.00080 0.00087 3.13670 D78 -0.00316 0.00003 0.00004 0.00063 0.00066 -0.00250 D79 0.00281 0.00000 -0.00002 0.00013 0.00011 0.00292 D80 -3.13618 -0.00001 -0.00005 -0.00004 -0.00009 -3.13627 D81 0.00069 0.00000 -0.00024 0.00038 0.00015 0.00084 D82 -3.14072 -0.00001 -0.00004 -0.00012 -0.00016 -3.14088 D83 3.13564 0.00001 -0.00031 0.00042 0.00011 3.13575 D84 -0.00578 0.00000 -0.00011 -0.00009 -0.00020 -0.00598 D85 0.00332 -0.00001 0.00079 -0.00140 -0.00061 0.00272 D86 -3.12512 -0.00001 0.00047 -0.00093 -0.00046 -3.12557 D87 3.12965 0.00000 0.00031 -0.00018 0.00013 3.12979 D88 0.00122 0.00000 -0.00001 0.00029 0.00028 0.00150 D89 -2.95831 -0.00001 -0.00038 -0.00106 -0.00144 -2.95974 D90 0.18494 -0.00001 -0.00068 -0.00031 -0.00099 0.18395 D91 0.19912 -0.00003 0.00012 -0.00232 -0.00221 0.19691 D92 -2.94082 -0.00002 -0.00018 -0.00158 -0.00176 -2.94258 D93 -3.14100 0.00000 -0.00014 0.00038 0.00024 -3.14076 D94 0.00063 0.00000 0.00021 -0.00018 0.00003 0.00065 D95 -0.00203 0.00001 -0.00011 0.00056 0.00045 -0.00158 D96 3.13960 0.00001 0.00024 -0.00001 0.00023 3.13983 D97 3.13932 -0.00001 0.00027 -0.00064 -0.00037 3.13895 D98 -0.00231 -0.00000 -0.00008 -0.00007 -0.00015 -0.00246 D99 -0.00244 -0.00000 0.00008 -0.00014 -0.00006 -0.00251 D100 3.13911 0.00000 -0.00028 0.00043 0.00015 3.13927 D101 -3.13148 0.00000 -0.00028 0.00054 0.00026 -3.13122 D102 0.02320 0.00000 -0.00022 0.00049 0.00027 0.02347 D103 0.00847 -0.00000 0.00002 -0.00021 -0.00019 0.00829 D104 -3.12003 -0.00001 0.00008 -0.00026 -0.00018 -3.12021 D105 3.13333 -0.00001 0.00027 -0.00057 -0.00030 3.13302 D106 -0.00460 -0.00001 0.00022 -0.00056 -0.00034 -0.00495 D107 -0.00666 0.00000 -0.00002 0.00015 0.00013 -0.00653 D108 3.13859 0.00000 -0.00007 0.00016 0.00009 3.13869 D109 -0.00463 0.00000 -0.00003 0.00017 0.00014 -0.00449 D110 -3.13954 -0.00000 0.00007 -0.00007 -0.00001 -3.13955 D111 3.12405 0.00000 -0.00009 0.00022 0.00013 3.12418 D112 -0.01086 0.00000 0.00001 -0.00003 -0.00002 -0.01088 D113 0.00104 -0.00000 0.00004 -0.00006 -0.00003 0.00101 D114 -3.13831 0.00000 -0.00008 0.00010 0.00002 -3.13829 D115 3.13892 -0.00000 0.00008 -0.00007 0.00001 3.13893 D116 -0.00043 0.00000 -0.00003 0.00009 0.00006 -0.00037 D117 -0.00113 -0.00000 0.00004 -0.00007 -0.00003 -0.00116 D118 -3.13977 -0.00000 0.00018 -0.00029 -0.00011 -3.13988 D119 3.13382 0.00000 -0.00006 0.00017 0.00012 3.13393 D120 -0.00483 0.00000 0.00009 -0.00005 0.00004 -0.00479 D121 0.00291 -0.00000 -0.00004 0.00002 -0.00002 0.00289 D122 3.14156 0.00000 -0.00018 0.00024 0.00005 -3.14158 D123 -3.14091 -0.00000 0.00007 -0.00014 -0.00007 -3.14098 D124 -0.00227 0.00000 -0.00007 0.00008 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000274 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.020580 0.000006 NO RMS Displacement 0.005212 0.000004 NO Predicted change in Energy=-2.136300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760036 -1.638263 2.625786 2 9 0 -3.557763 -1.011859 1.754629 3 9 0 -6.956743 -0.903433 -1.469592 4 8 0 -0.770975 0.270504 -1.209989 5 7 0 -2.133181 1.986568 0.758549 6 7 0 1.555528 -1.070083 0.257450 7 7 0 -1.850614 2.696005 -0.355843 8 7 0 -3.722992 3.483942 0.623464 9 7 0 8.610522 0.938749 -1.740382 10 6 0 -1.496943 -0.217873 -0.105282 11 6 0 -0.873876 -1.584447 0.303240 12 6 0 -1.376484 0.793921 1.062408 13 6 0 -2.971841 -0.418729 -0.465918 14 6 0 -0.803263 -2.539350 -0.889690 15 6 0 0.488292 -1.408707 0.913206 16 6 0 -3.932600 -0.799870 0.471381 17 6 0 -3.420636 -0.210848 -1.771178 18 6 0 2.654587 -0.966499 1.078473 19 6 0 -5.273757 -0.969371 0.166146 20 6 0 -4.756289 -0.369902 -2.129569 21 6 0 -3.256305 2.458223 1.318713 22 6 0 2.410122 -1.238034 2.402339 23 6 0 -5.662454 -0.746800 -1.148292 24 6 0 3.941581 -0.572321 0.493366 25 6 0 -2.832681 3.582584 -0.391355 26 6 0 5.139201 -0.654497 1.220614 27 6 0 3.980032 -0.097838 -0.826929 28 6 0 6.341918 -0.265458 0.652718 29 6 0 5.177396 0.292368 -1.406631 30 6 0 6.366005 0.211600 -0.666762 31 6 0 7.603573 0.611983 -1.257651 32 1 0 -1.532990 -2.009148 1.067393 33 1 0 -0.325238 1.063013 1.188778 34 1 0 -1.757326 0.385750 1.997234 35 1 0 -0.133940 -2.139415 -1.652793 36 1 0 -1.794835 -2.677510 -1.328818 37 1 0 -0.426408 -3.514444 -0.570225 38 1 0 -0.983980 1.220637 -1.285320 39 1 0 -2.690523 0.077748 -2.519155 40 1 0 -5.986483 -1.262019 0.928436 41 1 0 -5.094989 -0.206583 -3.146885 42 1 0 -3.682107 2.035866 2.217834 43 1 0 3.093044 -1.213781 3.240187 44 1 0 -2.898006 4.325109 -1.174587 45 1 0 5.137750 -1.036861 2.236358 46 1 0 3.053652 -0.037718 -1.388106 47 1 0 7.264511 -0.333411 1.220096 48 1 0 5.200070 0.661318 -2.427065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449121 0.000000 3 F 8.767028 4.686196 0.000000 4 O 4.549787 4.266099 6.301528 0.000000 5 N 4.999669 3.465858 6.048427 2.945442 0.000000 6 N 2.562158 5.328290 8.687302 3.059929 4.816720 7 N 5.872946 4.595292 6.345782 2.788950 1.350931 8 N 7.095338 4.638864 5.838415 4.733090 2.188121 9 N 9.345296 12.809650 15.678224 9.420210 11.080151 10 C 3.817093 2.887327 5.669281 1.409227 2.451645 11 C 2.840208 3.104454 6.372440 2.396100 3.813831 12 C 3.595050 2.915131 6.358564 2.409231 1.444759 13 C 4.997280 2.371906 4.137843 2.423324 2.826327 14 C 3.951511 4.112532 6.393577 2.828235 4.996930 15 C 1.749135 4.151631 7.833363 2.985542 4.292311 16 C 5.231175 1.353576 3.594934 3.737456 3.329356 17 C 6.232883 3.618251 3.615893 2.750879 3.589665 18 C 2.536684 6.249202 9.943555 4.301361 5.634330 19 C 6.550107 2.338744 2.347857 4.868890 4.353359 20 C 7.392698 4.115285 2.358436 4.139865 4.557946 21 C 5.883930 3.510323 5.724388 4.166211 1.340764 22 C 1.712570 6.007189 10.141103 5.044202 5.808761 23 C 7.502450 3.595405 1.342741 4.996527 4.854185 24 C 3.975635 7.617357 11.078642 5.081334 6.597043 25 C 7.019117 5.122489 6.188282 3.986310 2.087785 26 C 4.703126 8.720668 12.393993 6.457061 7.750889 27 C 4.966138 8.019864 10.985220 4.780636 6.650554 28 C 6.077417 9.988743 13.482047 7.372257 8.769842 29 C 6.284966 9.380702 12.193082 5.951660 7.810433 30 C 6.759420 10.287913 13.393412 7.157867 8.798761 31 C 8.184051 11.674164 14.640500 8.381643 10.037875 32 H 2.797162 2.359360 6.089006 3.311186 4.052328 33 H 3.246492 3.882589 7.410176 2.565314 2.075262 34 H 3.290717 2.292104 6.380816 3.357447 2.058695 35 H 4.399612 4.960289 6.936271 2.531718 5.180277 36 H 4.821441 3.923002 5.460079 3.123011 5.121055 37 H 3.891297 4.633925 7.090242 3.854071 5.910995 38 H 5.148947 4.566146 6.341888 0.976626 2.466721 39 H 6.428178 4.494950 4.501659 2.331466 3.833741 40 H 6.966927 2.577568 2.611614 5.841491 5.042828 41 H 8.345943 5.199652 2.600969 4.761961 5.369789 42 H 5.779125 3.085231 5.741066 4.831270 2.128641 43 H 2.449612 6.817689 11.102998 6.077649 6.611671 44 H 7.961528 6.123628 6.625559 4.578792 3.129017 45 H 4.435958 8.708882 12.650243 6.964162 8.011959 46 H 4.892213 7.384885 10.048090 3.841158 5.967336 47 H 6.781357 10.856686 14.484593 8.416594 9.690818 48 H 7.108677 9.848133 12.294443 6.106340 8.104382 6 7 8 9 10 6 N 0.000000 7 N 5.114817 0.000000 8 N 6.981109 2.255147 0.000000 9 N 7.602610 10.697676 12.813327 0.000000 10 C 3.189893 2.945938 4.380616 10.303989 0.000000 11 C 2.483681 4.439671 5.823107 10.024805 1.556479 12 C 3.566393 2.419537 3.596524 10.373856 1.549754 13 C 4.630831 3.312226 4.120901 11.731076 1.531576 14 C 3.006421 5.365713 6.862543 10.071753 2.546712 15 C 1.297565 4.891792 6.461956 8.861304 2.529143 16 C 5.498939 4.152121 4.291632 12.854750 2.569763 17 C 5.442042 3.594153 4.413299 12.085996 2.544770 18 C 1.375769 5.980638 7.790184 6.859233 4.381429 19 C 6.830638 5.042357 4.737722 14.143867 3.860407 20 C 6.784331 4.581358 4.847578 13.436357 3.839816 21 C 6.060442 2.199238 1.324110 12.348621 3.504940 22 C 2.314971 6.421690 7.942074 7.768236 4.753320 23 C 7.360699 5.197212 4.979941 14.384349 4.326559 24 C 2.448811 6.704673 8.672709 5.391843 5.482843 25 C 6.428424 1.323533 1.353603 11.821871 4.038503 26 C 3.734048 7.910032 9.799068 4.832805 6.781376 27 C 2.828313 6.482585 8.617968 4.832220 5.525617 28 C 4.869619 8.769552 10.740636 3.510500 7.875568 29 C 4.212288 7.501637 9.670798 3.509352 6.819139 30 C 5.063356 8.589632 10.684605 2.592154 7.894661 31 C 6.457843 9.723069 11.835448 1.163508 9.210647 32 H 3.328182 4.925947 5.930195 10.929984 2.141292 33 H 2.992449 2.716485 4.210132 9.404426 2.165215 34 H 4.015134 3.298932 3.917892 11.034847 2.202892 35 H 2.765285 5.292479 7.048743 9.270835 2.818668 36 H 4.040420 5.461177 6.744826 11.023528 2.763257 37 H 3.253923 6.375265 7.827501 10.142303 3.497085 38 H 3.751884 1.947227 4.033385 9.609423 1.930008 39 H 5.201538 3.498662 4.748074 11.360520 2.709023 40 H 7.574232 5.866919 5.266929 15.001284 4.723852 41 H 7.520938 5.171161 5.451411 13.825016 4.711413 42 H 6.397097 3.227068 2.154207 12.960705 3.905272 43 H 3.358769 7.256557 8.681831 7.738348 5.766453 44 H 7.140924 2.102701 2.149687 12.009737 4.872892 45 H 4.092615 8.336128 10.077293 5.637166 7.083303 46 H 2.453162 5.708820 7.897557 5.652999 4.731385 47 H 5.836254 9.733779 11.647033 3.492072 8.861888 48 H 4.846345 7.625094 9.843474 3.489940 7.142384 11 12 13 14 15 11 C 0.000000 12 C 2.546681 0.000000 13 C 2.520309 2.520211 0.000000 14 C 1.529676 3.905120 3.062572 0.000000 15 C 1.502812 2.889848 3.854161 2.489358 0.000000 16 C 3.162218 3.069725 1.395297 3.830281 4.484437 17 C 3.560333 3.635565 1.395828 3.612421 4.890859 18 C 3.665091 4.398734 5.860195 4.278347 2.217137 19 C 4.444780 4.370495 2.449802 4.854373 5.826862 20 C 4.739917 4.792315 2.440159 4.676561 6.151685 21 C 4.801076 2.523751 3.397452 5.989173 5.398110 22 C 3.912909 4.501404 6.153347 4.780871 2.437227 23 C 5.073370 5.062663 2.795114 5.185735 6.520703 24 C 4.924345 5.520167 6.981348 5.319360 3.577851 25 C 5.569343 3.465628 4.004427 6.468767 6.135448 26 C 6.153331 6.676608 8.287882 6.581712 4.721683 27 C 5.200741 5.749529 6.968632 5.370738 4.115665 28 C 7.343674 7.801529 9.381948 7.655274 5.969908 29 C 6.562316 7.021471 8.234116 6.637329 5.501182 30 C 7.522139 7.954575 9.361252 7.682177 6.298350 31 C 8.895383 9.276702 10.654980 8.985610 7.708634 32 H 1.094867 2.807439 2.636431 2.154946 2.114210 33 H 2.845035 1.092474 3.455154 4.186354 2.616710 34 H 2.744408 1.088826 2.861704 4.219097 3.072131 35 H 2.163692 4.185772 3.524644 1.090994 2.739609 36 H 2.169462 4.236013 2.689243 1.093223 3.442267 37 H 2.165193 4.704269 4.009185 1.093109 2.733381 38 H 3.225545 2.418258 2.703800 3.785061 3.730221 39 H 3.745532 3.881648 2.131059 3.614707 4.908718 40 H 5.160773 5.049448 3.426868 5.639408 6.476454 41 H 5.623137 5.704949 3.426419 5.381045 7.007315 42 H 4.965732 2.862400 3.705677 6.235147 5.564114 43 H 4.949697 5.361927 7.151933 5.830457 3.498224 44 H 6.419029 4.448423 4.797048 7.182612 6.978721 45 H 6.338489 6.867690 8.570289 6.879338 4.848347 46 H 4.547361 5.130569 6.107550 4.624108 3.709005 47 H 8.284869 8.715649 10.374624 8.625911 6.867867 48 H 7.027862 7.446144 8.473059 6.974798 6.135411 16 17 18 19 20 16 C 0.000000 17 C 2.374473 0.000000 18 C 6.617201 6.752766 0.000000 19 C 1.385858 2.786151 7.980663 0.000000 20 C 2.761933 1.392017 8.097441 2.428465 0.000000 21 C 3.433732 4.086364 6.835574 4.140885 4.705199 22 C 6.644599 7.243693 1.373359 8.007168 8.523455 23 C 2.370349 2.387672 8.612776 1.388658 1.387836 24 C 7.877499 7.711100 1.467679 9.229690 9.087008 25 C 4.600004 4.079182 7.277682 5.195186 4.726923 26 C 9.103848 9.078461 2.508158 10.470948 10.451098 27 C 8.049111 7.461519 2.478292 9.347640 8.837092 28 C 10.290004 10.059111 3.777451 11.647152 11.442125 29 C 9.365465 8.620457 3.758331 10.643882 9.981951 30 C 10.410558 9.857817 4.267129 11.729131 11.233138 31 C 11.750156 11.066795 5.695749 13.051955 12.429423 32 H 2.752401 3.854164 4.315442 3.985815 4.826733 33 H 4.122869 4.468283 3.606999 5.446486 5.718294 34 H 2.909594 4.162146 4.705069 4.189812 5.157062 35 H 4.553714 3.812579 4.075712 5.576313 4.972384 36 H 3.366940 2.987194 5.340408 4.153980 3.838810 37 H 4.554914 4.617514 4.324669 5.524168 5.573829 38 H 3.982814 2.867491 4.859037 5.030416 4.180059 39 H 3.355037 1.084354 6.527141 3.870452 2.149316 40 H 2.154279 3.869941 8.647423 1.083839 3.414768 41 H 3.846426 2.167036 8.859292 3.404406 1.084584 42 H 3.339797 4.585664 7.103944 3.971678 5.083454 43 H 7.562888 8.279353 2.219550 8.916996 9.547693 44 H 5.481332 4.604777 7.994291 5.955945 5.138905 45 H 9.243514 9.486233 2.740757 10.615546 10.835044 46 H 7.269544 6.487921 2.665689 8.522289 7.852089 47 H 11.231805 11.096626 4.655348 12.598549 12.478831 48 H 9.692354 8.689502 4.627966 10.912605 10.014041 21 22 23 24 25 21 C 0.000000 22 C 6.851638 0.000000 23 C 4.706149 8.832597 0.000000 24 C 7.853341 2.536280 9.744895 0.000000 25 C 2.089971 7.650494 5.227249 7.996036 0.000000 26 C 8.954506 3.030654 11.058752 1.403544 9.170726 27 C 7.968801 3.767338 9.669641 1.403493 7.755533 28 C 9.999393 4.412040 12.148262 2.425113 10.003538 29 C 9.123910 4.950575 10.892610 2.425885 8.718810 30 C 10.078605 5.212470 12.076185 2.799690 9.800776 31 C 11.312966 6.617404 13.335881 4.228336 10.885327 32 H 4.794828 4.233772 4.853376 5.689017 5.923226 33 H 3.248792 3.774883 6.101082 4.622084 3.890029 34 H 2.646218 4.490925 5.140723 5.971353 4.132976 35 H 6.302165 4.871225 5.723492 4.865353 6.451023 36 H 5.959955 5.803041 4.326512 6.376413 6.414416 37 H 6.873802 4.697242 5.950647 5.372769 7.495996 38 H 3.670976 5.582456 5.077175 5.535302 3.129802 39 H 4.551483 7.208950 3.375133 7.313185 4.102635 40 H 4.631025 8.525018 2.164081 9.961497 5.929459 41 H 5.515752 9.390659 2.146678 9.749092 5.202765 42 H 1.080792 6.918650 4.795395 8.239967 3.149877 43 H 7.582210 1.081185 9.804875 2.945592 8.444373 44 H 3.135313 8.480518 5.776429 8.575946 1.081233 45 H 9.138810 2.740069 11.321855 2.164402 9.579766 46 H 7.305624 4.027699 8.748189 2.148059 6.982049 47 H 10.885335 5.077513 13.148634 3.409850 10.949205 48 H 9.421783 5.891901 11.027805 3.410950 8.786524 26 27 28 29 30 26 C 0.000000 27 C 2.417845 0.000000 28 C 1.385779 2.792124 0.000000 29 C 2.792925 1.386361 2.430679 0.000000 30 C 2.411921 2.411281 1.403280 1.402399 0.000000 31 C 3.717378 3.717448 2.451773 2.451670 1.428646 32 H 6.810044 6.134735 8.076298 7.513126 8.386486 33 H 5.728084 4.893465 6.819322 6.132619 6.995761 34 H 7.017645 6.413036 8.235869 7.725632 8.550773 35 H 6.186070 4.666353 7.124874 5.846747 6.982035 36 H 7.659833 6.344737 8.715000 7.578802 8.682430 37 H 6.508641 5.581738 7.606690 6.825981 7.747878 38 H 6.876712 5.156540 7.722256 6.232090 7.444666 39 H 8.707849 6.884094 9.579329 7.949083 9.244997 40 H 11.146089 10.186660 12.371686 11.510901 12.541937 41 H 11.136172 9.367498 12.051692 10.430692 11.733724 42 H 9.276205 8.516551 10.403209 9.729714 10.611946 43 H 2.928863 4.309700 4.260222 5.310926 5.292282 44 H 9.753470 8.184787 10.478003 9.029339 10.148929 45 H 1.085330 3.406729 2.133775 3.878117 3.390483 46 H 3.396373 1.084764 3.876793 2.149323 3.399144 47 H 2.149428 3.877320 1.085225 3.412821 2.159765 48 H 3.878226 2.150639 3.412887 1.085322 2.158777 31 32 33 34 35 31 C 0.000000 32 H 9.785344 0.000000 33 H 8.309903 3.303267 0.000000 34 H 9.913218 2.578849 1.778528 0.000000 35 H 8.221645 3.061654 4.285635 4.725943 0.000000 36 H 9.957706 2.501419 4.742311 4.521900 1.775691 37 H 9.054311 2.484399 4.904839 4.855379 1.774316 38 H 8.609140 4.033383 2.565140 3.474227 3.485334 39 H 10.384855 4.307940 4.507115 4.622065 3.493209 40 H 13.891742 4.517865 6.125622 4.662965 6.456379 41 H 12.864398 5.804931 6.569656 6.160585 5.529933 42 H 11.894243 4.722749 3.643346 2.544863 6.708518 43 H 6.626375 5.172411 4.590939 5.256379 5.933926 44 H 11.139003 6.856570 4.779738 5.184607 7.046901 45 H 4.583348 6.841827 5.945682 7.044365 6.643180 46 H 4.597925 5.563569 4.389628 5.897911 3.827261 47 H 2.673568 8.956977 7.717206 9.083759 8.139547 48 H 2.673348 8.042185 6.615490 8.249589 6.074147 36 37 38 39 40 36 H 0.000000 37 H 1.774406 0.000000 38 H 3.981825 4.821125 0.000000 39 H 3.132188 4.672086 2.396004 0.000000 40 H 4.966761 6.183352 6.007440 4.954211 0.000000 41 H 4.505759 6.275092 4.733158 2.501269 4.303133 42 H 6.193258 7.012760 4.496285 5.220779 4.224777 43 H 6.849064 5.674402 6.559628 8.263638 9.369329 44 H 7.090659 8.242127 3.648768 4.459932 6.721413 45 H 7.966364 6.706354 7.414451 9.227086 11.203121 46 H 5.520855 4.986719 4.230424 5.855608 9.412189 47 H 9.698635 8.513193 8.759553 10.642074 13.286693 48 H 7.828322 7.248593 6.313390 7.912679 11.836282 41 42 43 44 45 41 H 0.000000 42 H 5.983730 0.000000 43 H 10.433265 7.583408 0.000000 44 H 5.408597 4.167010 9.276973 0.000000 45 H 11.592136 9.339800 2.284688 10.244933 0.000000 46 H 8.337995 7.916628 4.775539 7.382552 4.298662 47 H 13.108923 11.244439 4.717728 11.432982 2.459826 48 H 10.356623 10.117190 6.330348 8.976130 4.963387 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.484995 4.307341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867906 0.0628663 0.0601949 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6326244517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5783377906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000377 -0.000370 0.000692 Rot= 1.000000 0.000056 -0.000018 0.000027 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1301 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1609 755. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26265957 A.U. after 8 cycles NFock= 8 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 0.000016045 0.000011768 0.000008611 2 9 -0.000066455 0.000001968 0.000008906 3 9 0.000009611 -0.000001907 0.000003049 4 8 0.000059132 0.000044386 0.000038537 5 7 -0.000017601 0.000037184 -0.000132500 6 7 -0.000038185 0.000065857 -0.000037065 7 7 0.000089827 -0.000057431 -0.000041088 8 7 -0.000075670 0.000045748 0.000061905 9 7 0.000077285 0.000004274 0.000029256 10 6 0.000003093 0.000034576 0.000001911 11 6 0.000010472 -0.000067859 0.000041799 12 6 0.000045425 0.000068128 0.000029745 13 6 -0.000007895 -0.000029306 -0.000043600 14 6 -0.000005250 -0.000009933 -0.000022325 15 6 -0.000023215 -0.000048130 0.000012571 16 6 -0.000068541 -0.000040715 0.000014183 17 6 -0.000026483 0.000006641 -0.000031685 18 6 0.000009055 -0.000051961 0.000020290 19 6 0.000049038 -0.000001894 0.000064999 20 6 0.000010026 0.000011079 -0.000008693 21 6 -0.000014587 0.000037650 0.000018433 22 6 -0.000001493 0.000010535 -0.000021025 23 6 -0.000012352 0.000017336 -0.000019273 24 6 0.000007679 -0.000011123 0.000037497 25 6 0.000023129 -0.000090385 0.000092838 26 6 0.000042974 -0.000010334 0.000057720 27 6 0.000038099 0.000037211 -0.000117773 28 6 0.000010059 -0.000028837 0.000071759 29 6 -0.000041999 0.000013129 -0.000063958 30 6 0.000045707 -0.000000808 0.000031087 31 6 -0.000171417 -0.000004493 -0.000073638 32 1 0.000072292 0.000001989 -0.000037880 33 1 -0.000013712 0.000018343 0.000029392 34 1 0.000006618 0.000007923 -0.000032851 35 1 -0.000003625 -0.000016113 -0.000013477 36 1 0.000006531 0.000010246 0.000007910 37 1 -0.000014615 0.000014920 0.000005226 38 1 -0.000034389 -0.000024789 0.000028156 39 1 -0.000016108 -0.000000662 -0.000002418 40 1 -0.000012912 -0.000004867 0.000007645 41 1 -0.000005443 0.000002900 -0.000014438 42 1 0.000003953 0.000005314 -0.000010631 43 1 0.000007424 -0.000009374 0.000010552 44 1 0.000006566 -0.000018064 0.000007514 45 1 0.000009172 0.000013747 -0.000015898 46 1 0.000036041 0.000009942 -0.000002457 47 1 -0.000006405 -0.000009168 0.000018009 48 1 -0.000016901 0.000005361 -0.000016827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171417 RMS 0.000039258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153437 RMS 0.000033765 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= -1.05D-06 DEPred=-2.14D-06 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00452 0.00509 0.00664 0.00906 Eigenvalues --- 0.00974 0.01179 0.01305 0.01505 0.01683 Eigenvalues --- 0.01695 0.01750 0.01777 0.01790 0.01982 Eigenvalues --- 0.02048 0.02062 0.02118 0.02125 0.02131 Eigenvalues --- 0.02166 0.02169 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02215 0.02220 0.02234 0.02245 Eigenvalues --- 0.02256 0.02267 0.02440 0.02481 0.02545 Eigenvalues --- 0.02570 0.02605 0.02696 0.03968 0.04891 Eigenvalues --- 0.05057 0.05468 0.05623 0.05668 0.05733 Eigenvalues --- 0.05954 0.06424 0.07383 0.09106 0.12672 Eigenvalues --- 0.14039 0.15856 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16020 0.16072 0.16153 0.16874 Eigenvalues --- 0.17181 0.18648 0.19723 0.21862 0.22236 Eigenvalues --- 0.22488 0.22660 0.23322 0.23604 0.23905 Eigenvalues --- 0.24110 0.24463 0.24532 0.24887 0.24992 Eigenvalues --- 0.24999 0.25000 0.25135 0.25284 0.27282 Eigenvalues --- 0.27467 0.27694 0.28672 0.29249 0.29470 Eigenvalues --- 0.30112 0.32197 0.32756 0.34166 0.34409 Eigenvalues --- 0.34451 0.34494 0.34624 0.34801 0.35247 Eigenvalues --- 0.35331 0.35345 0.35392 0.35436 0.35495 Eigenvalues --- 0.35563 0.35752 0.35880 0.35893 0.36064 Eigenvalues --- 0.36630 0.39358 0.41143 0.41561 0.42211 Eigenvalues --- 0.42785 0.42895 0.44611 0.45257 0.46185 Eigenvalues --- 0.46479 0.46638 0.47338 0.47378 0.47618 Eigenvalues --- 0.47710 0.47974 0.48953 0.50803 0.51877 Eigenvalues --- 0.52612 0.52990 0.55258 0.56186 0.60135 Eigenvalues --- 0.62158 0.65148 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.05361601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14735 0.30567 -0.13584 -0.24451 -0.03550 RFO-DIIS coefs: -0.01210 -0.02507 Iteration 1 RMS(Cart)= 0.00382273 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000550 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 3.30539 0.00000 -0.00025 0.00013 -0.00012 3.30527 R2 3.23629 -0.00001 0.00004 -0.00002 0.00002 3.23631 R3 2.55789 -0.00001 -0.00007 0.00002 -0.00005 2.55783 R4 2.53741 -0.00001 0.00010 -0.00007 0.00003 2.53745 R5 2.66305 -0.00003 0.00007 -0.00006 0.00000 2.66305 R6 1.84556 -0.00002 0.00006 -0.00003 0.00002 1.84558 R7 2.55289 -0.00008 -0.00003 0.00001 -0.00002 2.55287 R8 2.73020 -0.00003 0.00016 -0.00016 -0.00000 2.73020 R9 2.53368 0.00005 -0.00007 0.00005 -0.00002 2.53365 R10 2.45204 0.00004 0.00003 0.00001 0.00004 2.45208 R11 2.59983 0.00004 -0.00018 0.00016 -0.00002 2.59980 R12 2.50111 0.00000 0.00004 -0.00004 0.00000 2.50112 R13 2.50221 -0.00005 -0.00002 0.00001 -0.00001 2.50220 R14 2.55794 0.00004 -0.00016 0.00014 -0.00002 2.55792 R15 2.19871 0.00005 -0.00006 0.00005 -0.00001 2.19870 R16 2.94132 0.00008 -0.00044 0.00046 0.00003 2.94135 R17 2.92861 0.00004 -0.00007 0.00005 -0.00002 2.92859 R18 2.89426 0.00015 -0.00036 0.00054 0.00018 2.89444 R19 2.89067 0.00001 -0.00013 0.00019 0.00006 2.89073 R20 2.83990 -0.00001 0.00007 -0.00002 0.00005 2.83995 R21 2.06900 -0.00007 0.00016 -0.00020 -0.00004 2.06895 R22 2.06448 -0.00001 0.00001 -0.00001 -0.00000 2.06447 R23 2.05758 -0.00003 0.00008 -0.00011 -0.00003 2.05756 R24 2.63673 0.00013 -0.00004 0.00021 0.00017 2.63690 R25 2.63773 0.00006 -0.00024 0.00022 -0.00002 2.63772 R26 2.06168 0.00000 -0.00005 0.00003 -0.00002 2.06166 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06568 -0.00002 0.00003 -0.00005 -0.00002 2.06566 R29 2.61889 -0.00003 0.00005 -0.00008 -0.00003 2.61886 R30 2.63053 -0.00001 0.00010 -0.00006 0.00003 2.63057 R31 2.04913 -0.00001 0.00002 -0.00002 -0.00000 2.04913 R32 2.59527 -0.00000 0.00006 -0.00005 0.00001 2.59528 R33 2.77351 0.00004 -0.00006 0.00012 0.00006 2.77357 R34 2.62418 0.00003 -0.00007 0.00009 0.00003 2.62421 R35 2.04816 0.00001 -0.00004 0.00005 0.00001 2.04817 R36 2.62263 0.00000 -0.00010 0.00005 -0.00006 2.62257 R37 2.04957 0.00002 -0.00006 0.00006 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 -0.00000 2.04240 R39 2.04314 0.00001 -0.00005 0.00006 0.00001 2.04316 R40 2.65231 0.00004 -0.00009 0.00011 0.00002 2.65233 R41 2.65222 0.00012 -0.00027 0.00036 0.00009 2.65231 R42 2.04323 -0.00002 0.00000 -0.00001 -0.00000 2.04323 R43 2.61874 -0.00004 0.00004 -0.00010 -0.00006 2.61868 R44 2.05098 -0.00002 0.00005 -0.00005 0.00000 2.05098 R45 2.61984 -0.00006 0.00013 -0.00017 -0.00004 2.61981 R46 2.04991 -0.00003 0.00007 -0.00010 -0.00003 2.04988 R47 2.65181 0.00008 -0.00017 0.00024 0.00007 2.65188 R48 2.05078 0.00001 -0.00001 0.00002 0.00002 2.05080 R49 2.65015 0.00004 -0.00011 0.00011 -0.00000 2.65015 R50 2.05096 0.00002 -0.00003 0.00006 0.00003 2.05099 R51 2.69975 -0.00007 0.00017 -0.00019 -0.00003 2.69972 A1 1.56207 0.00000 -0.00000 0.00005 0.00005 1.56212 A2 1.86008 -0.00008 -0.00012 -0.00010 -0.00022 1.85986 A3 2.09145 -0.00007 0.00016 -0.00014 0.00002 2.09147 A4 1.91253 0.00007 -0.00008 0.00019 0.00011 1.91264 A5 2.26693 0.00000 -0.00002 -0.00002 -0.00004 2.26690 A6 1.95532 -0.00002 0.00001 0.00002 0.00003 1.95535 A7 1.79128 -0.00010 -0.00001 -0.00010 -0.00011 1.79118 A8 1.79085 -0.00008 -0.00008 0.00008 0.00000 1.79085 A9 1.87948 -0.00001 -0.00033 0.00003 -0.00030 1.87918 A10 1.90112 -0.00007 0.00016 -0.00052 -0.00037 1.90076 A11 1.93580 0.00001 0.00012 -0.00013 -0.00001 1.93579 A12 1.92233 0.00005 0.00032 0.00002 0.00033 1.92267 A13 1.90938 -0.00001 -0.00007 0.00040 0.00033 1.90971 A14 1.91547 0.00003 -0.00019 0.00019 0.00001 1.91548 A15 1.94108 -0.00001 -0.00034 0.00033 -0.00001 1.94107 A16 1.94626 -0.00001 0.00010 -0.00009 0.00001 1.94627 A17 1.85748 0.00002 0.00018 0.00006 0.00024 1.85772 A18 1.92590 0.00001 -0.00003 0.00002 -0.00001 1.92589 A19 1.90703 -0.00002 -0.00003 -0.00010 -0.00014 1.90690 A20 1.88362 -0.00000 0.00015 -0.00024 -0.00009 1.88352 A21 1.91747 -0.00005 0.00020 -0.00035 -0.00015 1.91732 A22 1.90179 -0.00001 0.00012 -0.00016 -0.00004 1.90175 A23 1.88266 0.00003 -0.00017 0.00015 -0.00003 1.88263 A24 1.89944 0.00003 -0.00000 0.00019 0.00019 1.89963 A25 1.95516 0.00001 -0.00027 0.00020 -0.00007 1.95509 A26 1.90667 -0.00001 0.00013 -0.00004 0.00010 1.90677 A27 2.14211 0.00012 -0.00033 0.00042 0.00009 2.14220 A28 2.10631 -0.00007 0.00018 -0.00025 -0.00007 2.10624 A29 2.03472 -0.00005 0.00015 -0.00018 -0.00002 2.03470 A30 1.92299 0.00004 -0.00016 0.00023 0.00007 1.92306 A31 1.92866 -0.00002 -0.00005 0.00002 -0.00004 1.92863 A32 1.92288 -0.00002 0.00012 -0.00013 -0.00001 1.92287 A33 1.89845 -0.00001 0.00002 -0.00002 0.00000 1.89845 A34 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89642 A35 1.89374 0.00001 0.00008 -0.00009 -0.00001 1.89373 A36 1.98371 0.00000 0.00005 -0.00008 -0.00003 1.98368 A37 2.12101 0.00002 0.00014 0.00002 0.00016 2.12117 A38 2.17841 -0.00003 -0.00020 0.00007 -0.00013 2.17828 A39 2.08169 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04614 -0.00008 0.00024 -0.00035 -0.00010 2.04603 A41 2.15534 0.00000 -0.00011 0.00006 -0.00005 2.15528 A42 2.13205 0.00003 -0.00008 0.00012 0.00004 2.13209 A43 2.05803 -0.00000 0.00005 -0.00003 0.00002 2.05805 A44 2.09309 -0.00003 0.00002 -0.00009 -0.00007 2.09302 A45 2.00224 -0.00000 -0.00001 0.00000 -0.00001 2.00223 A46 2.07468 0.00006 -0.00017 0.00025 0.00008 2.07476 A47 2.20618 -0.00005 0.00019 -0.00026 -0.00007 2.20611 A48 2.04852 0.00001 0.00000 0.00002 0.00002 2.04854 A49 2.11122 0.00000 -0.00002 0.00003 0.00000 2.11123 A50 2.12345 -0.00001 0.00002 -0.00005 -0.00003 2.12342 A51 2.06631 -0.00001 0.00000 -0.00004 -0.00004 2.06628 A52 2.12225 0.00000 -0.00004 0.00003 -0.00001 2.12225 A53 2.09462 0.00000 0.00004 0.00000 0.00004 2.09466 A54 1.92663 0.00001 0.00012 -0.00019 -0.00007 1.92656 A55 2.14137 -0.00000 0.00015 -0.00001 0.00014 2.14151 A56 2.21514 -0.00001 -0.00026 0.00019 -0.00007 2.21507 A57 1.92143 0.00001 -0.00004 0.00000 -0.00004 1.92139 A58 2.10916 -0.00001 -0.00004 0.00003 -0.00001 2.10915 A59 2.25253 -0.00000 0.00008 -0.00002 0.00005 2.25258 A60 2.06873 -0.00001 -0.00006 0.00002 -0.00004 2.06868 A61 2.08502 -0.00001 0.00003 -0.00003 0.00000 2.08503 A62 2.12943 0.00001 0.00003 0.00001 0.00004 2.12947 A63 2.12462 -0.00007 0.00026 -0.00035 -0.00008 2.12454 A64 2.08271 0.00005 -0.00014 0.00022 0.00008 2.08279 A65 2.07585 0.00002 -0.00012 0.00013 0.00000 2.07585 A66 2.00326 0.00011 0.00006 0.00000 0.00006 2.00332 A67 2.12267 -0.00006 0.00002 -0.00009 -0.00007 2.12260 A68 2.15723 -0.00004 -0.00008 0.00009 0.00001 2.15724 A69 2.10806 -0.00002 0.00008 -0.00009 -0.00002 2.10804 A70 2.09950 0.00002 -0.00005 0.00009 0.00004 2.09954 A71 2.07555 -0.00000 -0.00003 0.00000 -0.00002 2.07553 A72 2.10851 0.00000 -0.00000 0.00001 0.00001 2.10852 A73 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-0.00002 -0.00229 D25 3.13208 0.00000 0.00005 0.00001 0.00006 3.13214 D26 0.01792 0.00001 -0.00036 0.00053 0.00017 0.01810 D27 -3.13298 -0.00000 0.00007 -0.00025 -0.00018 -3.13316 D28 -0.00966 -0.00001 0.00003 -0.00013 -0.00009 -0.00975 D29 3.13934 -0.00001 0.00027 -0.00045 -0.00018 3.13916 D30 -0.93316 -0.00004 -0.00259 -0.00032 -0.00291 -0.93607 D31 1.22468 -0.00004 -0.00280 -0.00012 -0.00292 1.22176 D32 -3.00852 -0.00003 -0.00247 -0.00042 -0.00289 -3.01141 D33 -3.00413 0.00001 -0.00276 0.00028 -0.00248 -3.00661 D34 -0.84629 0.00002 -0.00298 0.00049 -0.00249 -0.84878 D35 1.20370 0.00003 -0.00264 0.00019 -0.00245 1.20125 D36 1.17224 -0.00004 -0.00268 -0.00023 -0.00291 1.16933 D37 -2.95310 -0.00004 -0.00290 -0.00002 -0.00292 -2.95602 D38 -0.90312 -0.00003 -0.00256 -0.00032 -0.00288 -0.90600 D39 1.23716 -0.00002 -0.00106 -0.00009 -0.00115 1.23601 D40 -0.84374 0.00001 -0.00132 0.00019 -0.00113 -0.84487 D41 -2.95389 -0.00001 -0.00132 -0.00001 -0.00133 -2.95522 D42 -2.98837 -0.00004 -0.00119 -0.00035 -0.00154 -2.98991 D43 1.21391 -0.00002 -0.00144 -0.00007 -0.00152 1.21240 D44 -0.89623 -0.00003 -0.00144 -0.00028 -0.00172 -0.89795 D45 -0.88521 -0.00001 -0.00119 0.00028 -0.00092 -0.88613 D46 -2.96612 0.00002 -0.00145 0.00056 -0.00089 -2.96701 D47 1.20692 0.00001 -0.00145 0.00035 -0.00109 1.20583 D48 -3.05694 0.00002 0.00007 0.00026 0.00034 -3.05661 D49 0.07365 0.00001 0.00030 -0.00026 0.00004 0.07370 D50 1.15551 0.00003 0.00045 0.00005 0.00050 1.15601 D51 -1.99708 0.00003 0.00068 -0.00047 0.00021 -1.99686 D52 -0.95548 -0.00004 0.00022 -0.00035 -0.00012 -0.95560 D53 2.17512 -0.00004 0.00045 -0.00086 -0.00041 2.17471 D54 1.11560 -0.00000 -0.00032 0.00030 -0.00003 1.11558 D55 -0.98284 -0.00001 -0.00021 0.00016 -0.00005 -0.98289 D56 -3.07534 0.00000 -0.00035 0.00035 -0.00001 -3.07535 D57 -1.05379 0.00000 -0.00019 0.00016 -0.00003 -1.05382 D58 3.13095 -0.00000 -0.00008 0.00002 -0.00005 3.13090 D59 1.03845 0.00001 -0.00021 0.00021 -0.00001 1.03844 D60 -3.12217 0.00001 -0.00033 0.00050 0.00017 -3.12199 D61 1.06258 0.00000 -0.00021 0.00036 0.00015 1.06273 D62 -1.02992 0.00002 -0.00035 0.00055 0.00019 -1.02973 D63 1.88178 0.00001 -0.00129 -0.00001 -0.00130 1.88047 D64 -1.24858 0.00001 -0.00054 -0.00075 -0.00128 -1.24987 D65 -2.23499 -0.00000 -0.00168 0.00037 -0.00132 -2.23631 D66 0.91783 0.00000 -0.00093 -0.00037 -0.00130 0.91654 D67 -0.15236 -0.00002 -0.00165 0.00011 -0.00154 -0.15390 D68 3.00047 -0.00001 -0.00090 -0.00063 -0.00152 2.99894 D69 -0.00700 0.00000 -0.00024 0.00008 -0.00016 -0.00716 D70 3.12662 -0.00001 -0.00002 -0.00028 -0.00030 3.12633 D71 -3.13802 0.00001 -0.00046 0.00058 0.00012 -3.13790 D72 -0.00440 -0.00000 -0.00024 0.00022 -0.00002 -0.00441 D73 -3.12883 0.00001 0.00004 0.00020 0.00024 -3.12859 D74 0.01932 0.00001 0.00014 0.00015 0.00029 0.01961 D75 0.00242 0.00000 0.00026 -0.00029 -0.00003 0.00239 D76 -3.13261 -0.00000 0.00035 -0.00033 0.00002 -3.13260 D77 3.13670 -0.00001 0.00026 -0.00037 -0.00011 3.13659 D78 -0.00250 -0.00001 0.00019 -0.00031 -0.00012 -0.00261 D79 0.00292 0.00000 0.00005 -0.00002 0.00003 0.00295 D80 -3.13627 0.00000 -0.00002 0.00004 0.00002 -3.13625 D81 0.00084 0.00000 -0.00008 0.00015 0.00007 0.00091 D82 -3.14088 0.00000 -0.00011 0.00013 0.00002 -3.14087 D83 3.13575 0.00000 -0.00018 0.00019 0.00002 3.13577 D84 -0.00598 0.00000 -0.00021 0.00017 -0.00003 -0.00601 D85 0.00272 0.00001 -0.00033 0.00049 0.00016 0.00288 D86 -3.12557 0.00000 0.00004 -0.00011 -0.00008 -3.12565 D87 3.12979 0.00000 -0.00002 0.00025 0.00023 3.13002 D88 0.00150 -0.00000 0.00035 -0.00035 -0.00000 0.00149 D89 -2.95974 -0.00002 -0.00072 -0.00075 -0.00147 -2.96121 D90 0.18395 -0.00002 -0.00077 -0.00061 -0.00137 0.18258 D91 0.19691 -0.00001 -0.00105 -0.00050 -0.00155 0.19537 D92 -2.94258 -0.00001 -0.00109 -0.00036 -0.00145 -2.94403 D93 -3.14076 -0.00000 0.00004 -0.00003 0.00001 -3.14075 D94 0.00065 0.00000 0.00015 -0.00013 0.00001 0.00067 D95 -0.00158 -0.00000 0.00011 -0.00009 0.00002 -0.00156 D96 3.13983 -0.00000 0.00021 -0.00019 0.00002 3.13985 D97 3.13895 0.00000 -0.00003 -0.00003 -0.00006 3.13890 D98 -0.00246 -0.00000 -0.00013 0.00007 -0.00006 -0.00252 D99 -0.00251 0.00000 0.00001 -0.00001 -0.00001 -0.00251 D100 3.13927 -0.00000 -0.00010 0.00009 -0.00001 3.13926 D101 -3.13122 -0.00000 -0.00008 0.00005 -0.00003 -3.13125 D102 0.02347 -0.00000 -0.00001 -0.00012 -0.00013 0.02334 D103 0.00829 -0.00000 -0.00004 -0.00009 -0.00013 0.00815 D104 -3.12021 -0.00000 0.00003 -0.00026 -0.00023 -3.12044 D105 3.13302 0.00000 0.00005 -0.00003 0.00002 3.13305 D106 -0.00495 0.00000 -0.00001 0.00002 0.00001 -0.00493 D107 -0.00653 0.00000 0.00001 0.00011 0.00012 -0.00641 D108 3.13869 0.00000 -0.00005 0.00016 0.00011 3.13880 D109 -0.00449 0.00000 0.00003 0.00003 0.00006 -0.00443 D110 -3.13955 -0.00000 0.00003 -0.00005 -0.00002 -3.13957 D111 3.12418 0.00000 -0.00003 0.00019 0.00016 3.12434 D112 -0.01088 0.00000 -0.00003 0.00011 0.00008 -0.01080 D113 0.00101 -0.00000 0.00002 -0.00006 -0.00004 0.00097 D114 -3.13829 0.00000 -0.00004 0.00003 -0.00001 -3.13829 D115 3.13893 -0.00000 0.00008 -0.00011 -0.00003 3.13890 D116 -0.00037 -0.00000 0.00002 -0.00002 0.00000 -0.00037 D117 -0.00116 0.00000 -0.00000 0.00002 0.00002 -0.00114 D118 -3.13988 -0.00000 0.00007 -0.00009 -0.00002 -3.13990 D119 3.13393 0.00000 -0.00000 0.00010 0.00010 3.13403 D120 -0.00479 0.00000 0.00007 -0.00001 0.00007 -0.00472 D121 0.00289 -0.00000 -0.00003 -0.00000 -0.00003 0.00286 D122 -3.14158 0.00000 -0.00010 0.00010 0.00001 -3.14157 D123 -3.14098 -0.00000 0.00003 -0.00010 -0.00006 -3.14105 D124 -0.00226 -0.00000 -0.00004 0.00001 -0.00003 -0.00229 Item Value Threshold Converged? Maximum Force 0.000153 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.015696 0.000006 NO RMS Displacement 0.003822 0.000004 NO Predicted change in Energy=-1.017957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761901 -1.635189 2.627588 2 9 0 -3.561935 -1.014884 1.753112 3 9 0 -6.954251 -0.904669 -1.477899 4 8 0 -0.769819 0.273223 -1.204546 5 7 0 -2.136193 1.986436 0.761803 6 7 0 1.555832 -1.069447 0.258213 7 7 0 -1.851908 2.695695 -0.352254 8 7 0 -3.724799 3.484849 0.625172 9 7 0 8.612783 0.933553 -1.742012 10 6 0 -1.497510 -0.217202 -0.101880 11 6 0 -0.873537 -1.583584 0.305952 12 6 0 -1.380155 0.793687 1.066897 13 6 0 -2.971618 -0.418880 -0.465672 14 6 0 -0.803309 -2.538230 -0.887251 15 6 0 0.488997 -1.407362 0.915025 16 6 0 -3.934093 -0.801699 0.469312 17 6 0 -3.417943 -0.209736 -1.771568 18 6 0 2.655507 -0.965336 1.078324 19 6 0 -5.274513 -0.971579 0.161132 20 6 0 -4.752787 -0.369171 -2.132862 21 6 0 -3.259647 2.458680 1.320779 22 6 0 2.411913 -1.235433 2.402650 23 6 0 -5.660671 -0.747689 -1.153845 24 6 0 3.942286 -0.572221 0.491951 25 6 0 -2.833344 3.582936 -0.388681 26 6 0 5.140060 -0.652432 1.219185 27 6 0 3.980381 -0.100704 -0.829466 28 6 0 6.342560 -0.264511 0.650148 29 6 0 5.177538 0.288372 -1.410310 30 6 0 6.366296 0.209497 -0.670477 31 6 0 7.603609 0.608759 -1.262618 32 1 0 -1.531783 -2.008949 1.070452 33 1 0 -0.329313 1.062889 1.196350 34 1 0 -1.763579 0.384772 2.000324 35 1 0 -0.134732 -2.137884 -1.650776 36 1 0 -1.795138 -2.676762 -1.325664 37 1 0 -0.425791 -3.513206 -0.568236 38 1 0 -0.984342 1.223060 -1.279463 39 1 0 -2.686534 0.080143 -2.517778 40 1 0 -5.988645 -1.265517 0.921616 41 1 0 -5.089513 -0.204861 -3.150680 42 1 0 -3.686700 2.036683 2.219475 43 1 0 3.095420 -1.210593 3.240011 44 1 0 -2.897346 4.325510 -1.171974 45 1 0 5.138895 -1.032291 2.235872 46 1 0 3.053908 -0.041989 -1.390611 47 1 0 7.265255 -0.330928 1.217560 48 1 0 5.199903 0.655010 -2.431598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454778 0.000000 3 F 8.770843 4.686084 0.000000 4 O 4.546807 4.266482 6.301535 0.000000 5 N 4.999627 3.467471 6.048837 2.944250 0.000000 6 N 2.562094 5.331908 8.686930 3.057954 4.819033 7 N 5.870947 4.596211 6.345360 2.786698 1.350922 8 N 7.096121 4.641806 5.841243 4.732263 2.188053 9 N 9.344956 12.815462 15.677416 9.421154 11.086846 10 C 3.816494 2.887757 5.669396 1.409228 2.451507 11 C 2.840302 3.105668 6.373236 2.395850 3.814072 12 C 3.594940 2.915816 6.358533 2.408909 1.444759 13 C 4.998683 2.372066 4.137869 2.423398 2.826690 14 C 3.952146 4.111218 6.391515 2.829499 4.996855 15 C 1.749073 4.155295 7.834585 2.983549 4.293363 16 C 5.234999 1.353548 3.594939 3.737632 3.330420 17 C 6.233425 3.618337 3.615888 2.750876 3.589432 18 C 2.536664 6.254148 9.944114 4.298649 5.636802 19 C 6.554546 2.338632 2.347854 4.868971 4.354275 20 C 7.394354 4.115322 2.358427 4.139864 4.557909 21 C 5.885606 3.513393 5.726675 4.165661 1.340752 22 C 1.712583 6.013102 10.143622 5.040965 5.810171 23 C 7.505753 3.595342 1.342759 4.996525 4.854595 24 C 3.975637 7.622323 11.078147 5.079056 6.600564 25 C 7.018012 5.124263 6.189254 3.984717 2.087689 26 C 4.702944 8.725890 12.393959 6.454299 7.753495 27 C 4.966335 8.024460 10.983305 4.779635 6.655883 28 C 6.077235 9.993928 13.481230 7.369870 8.773168 29 C 6.285105 9.385312 12.190496 5.950934 7.816147 30 C 6.759389 10.292845 13.391425 7.156356 8.803480 31 C 8.184008 11.679050 14.637899 8.380350 10.042909 32 H 2.797384 2.361293 6.092346 3.311271 4.052613 33 H 3.243273 3.882907 7.410309 2.565525 2.075231 34 H 3.294200 2.292211 6.379950 3.357260 2.058665 35 H 4.400120 4.959164 6.932282 2.532961 5.180386 36 H 4.821984 3.919474 5.457100 3.125438 5.120474 37 H 3.892410 4.633106 7.088917 3.854905 5.911052 38 H 5.146261 4.566058 6.340852 0.976638 2.465009 39 H 6.427197 4.495099 4.501623 2.331449 3.833077 40 H 6.972581 2.577427 2.611565 5.841612 5.044019 41 H 8.347051 5.199693 2.600995 4.761907 5.369488 42 H 5.782669 3.089518 5.744477 4.831347 2.128710 43 H 2.449624 6.824188 11.106221 6.074198 6.613039 44 H 7.959692 6.125162 6.626223 4.576949 3.128916 45 H 4.435651 8.714230 12.651188 6.960873 8.013270 46 H 4.892597 7.389106 10.045650 3.841207 5.973654 47 H 6.781068 10.861982 14.484095 8.413918 9.693561 48 H 7.108884 9.852418 12.290874 6.106472 8.111030 6 7 8 9 10 6 N 0.000000 7 N 5.114847 0.000000 8 N 6.982932 2.255182 0.000000 9 N 7.603517 10.702633 12.819072 0.000000 10 C 3.190438 2.945039 4.381164 10.306906 0.000000 11 C 2.483637 4.438770 5.824140 10.025987 1.556493 12 C 3.570050 2.419541 3.596503 10.381154 1.549744 13 C 4.630880 3.311675 4.122659 11.732709 1.531669 14 C 3.005821 5.364676 6.862944 10.072075 2.546742 15 C 1.297585 4.890901 6.463267 8.862034 2.529187 16 C 5.500503 4.152377 4.294484 12.857884 2.569987 17 C 5.440363 3.592832 4.414576 12.084964 2.544793 18 C 1.375756 5.980510 7.792162 6.859244 4.381796 19 C 6.831736 5.042488 4.740959 14.145971 3.860571 20 C 6.782795 4.580291 4.849430 13.434594 3.839897 21 C 6.063461 2.199305 1.324107 12.355618 3.505628 22 C 2.314958 6.420548 7.943533 7.767466 4.753215 23 C 7.360391 5.196741 4.982658 14.384159 4.326656 24 C 2.448883 6.705568 8.675353 5.391799 5.483617 25 C 6.428687 1.323533 1.353592 11.826435 4.038286 26 C 3.734174 7.909930 9.800799 4.831547 6.781738 27 C 2.828418 6.485613 8.622179 4.833382 5.527228 28 C 4.869733 8.770230 10.742907 3.508804 7.876198 29 C 4.212409 7.505185 9.675342 3.511011 6.820840 30 C 5.063469 8.591934 10.688163 2.592133 7.895874 31 C 6.457934 9.725784 11.839277 1.163504 9.211944 32 H 3.328027 4.925469 5.932066 10.930714 2.141470 33 H 2.996787 2.717080 4.209686 9.413384 2.165345 34 H 4.020969 3.298907 3.917640 11.044235 2.202823 35 H 2.764744 5.291345 7.048662 9.271520 2.818734 36 H 4.039942 5.460224 6.744984 11.024180 2.763271 37 H 3.252969 6.374238 7.828183 10.141363 3.497101 38 H 3.751336 1.944490 4.031554 9.612627 1.929869 39 H 5.198592 3.496743 4.748489 11.358024 2.709013 40 H 7.576127 5.867413 5.270564 15.004418 4.724066 41 H 7.518556 5.169767 5.452839 13.821478 4.711456 42 H 6.401464 3.227159 2.154167 12.968716 3.906564 43 H 3.358775 7.255309 8.683314 7.736874 5.766288 44 H 7.140154 2.102660 2.149680 12.013051 4.872460 45 H 4.092780 8.334723 10.077896 5.635247 7.083172 46 H 2.453268 5.713154 7.902711 5.654756 4.733596 47 H 5.836374 9.733829 11.648707 3.489099 8.862275 48 H 4.846451 7.629948 9.848966 3.492974 7.144486 11 12 13 14 15 11 C 0.000000 12 C 2.546982 0.000000 13 C 2.520691 2.520286 0.000000 14 C 1.529710 3.905523 3.061198 0.000000 15 C 1.502838 2.891610 3.854773 2.489400 0.000000 16 C 3.163074 3.070010 1.395387 3.828526 4.486559 17 C 3.560555 3.635425 1.395819 3.611123 4.890426 18 C 3.665097 4.402369 5.860637 4.277954 2.217165 19 C 4.445685 4.370652 2.449834 4.852336 5.828920 20 C 4.740380 4.792217 2.440196 4.674905 6.151728 21 C 4.802426 2.523717 3.399223 5.989832 5.400301 22 C 3.912995 4.503481 6.154383 4.781043 2.437251 23 C 5.074089 5.062643 2.795121 5.183731 6.521794 24 C 4.924388 5.524911 6.981591 5.318652 3.577941 25 C 5.569228 3.465600 4.004945 6.468252 6.135200 26 C 6.153404 6.680393 8.288100 6.581560 4.721739 27 C 5.200830 5.755994 6.968778 5.369224 4.115868 28 C 7.343738 7.806010 9.382046 7.654857 5.969964 29 C 6.562414 7.028174 8.234153 6.635796 5.501373 30 C 7.522216 7.960354 9.361273 7.681161 6.298468 31 C 8.895437 9.282718 10.654886 8.984471 7.708735 32 H 1.094844 2.806736 2.638393 2.154858 2.114146 33 H 2.844786 1.092473 3.455392 4.187376 2.617426 34 H 2.745450 1.088812 2.861180 4.219496 3.076316 35 H 2.163762 4.186995 3.522409 1.090983 2.739714 36 H 2.169460 4.235631 2.687327 1.093216 3.442286 37 H 2.165207 4.704656 4.008317 1.093101 2.733400 38 H 3.225379 2.417940 2.703236 3.786014 3.729025 39 H 3.745450 3.881451 2.131064 3.614004 4.907219 40 H 5.161835 5.049714 3.426926 5.637332 6.479198 41 H 5.623490 5.704769 3.426449 5.379523 7.006835 42 H 4.968078 2.862452 3.708255 6.236627 5.567718 43 H 4.949792 5.363798 7.153171 5.830695 3.498246 44 H 6.418525 4.448392 4.797251 7.181711 6.977729 45 H 6.338600 6.870131 8.570591 6.879792 4.848388 46 H 4.547490 5.137958 6.107743 4.621982 3.709309 47 H 8.284932 8.719551 10.374708 8.625783 6.867890 48 H 7.027955 7.453580 8.473007 6.972829 6.135626 16 17 18 19 20 16 C 0.000000 17 C 2.374527 0.000000 18 C 6.619705 6.751267 0.000000 19 C 1.385842 2.786142 7.982887 0.000000 20 C 2.762002 1.392035 8.096292 2.428478 0.000000 21 C 3.436560 4.087555 6.838985 4.143807 4.706787 22 C 6.648135 7.243160 1.373364 8.010940 8.523743 23 C 2.370365 2.387636 8.613290 1.388672 1.387806 24 C 7.879754 7.708948 1.467710 9.231376 9.084887 25 C 4.601395 4.079031 7.277800 5.196654 4.727111 26 C 9.106308 9.076342 2.508138 10.473044 10.449157 27 C 8.050908 7.458863 2.478416 9.348410 8.833977 28 C 10.292273 10.056596 3.777414 11.648840 11.439529 29 C 9.367126 8.617476 3.758420 10.644353 9.978266 30 C 10.412476 9.854922 4.267141 11.730087 11.229756 31 C 11.751917 11.063615 5.695745 13.052608 12.425546 32 H 2.754979 3.856402 4.315390 3.988862 4.829592 33 H 4.123071 4.468528 3.610648 5.446626 5.718528 34 H 2.909096 4.161433 4.711814 4.189149 5.156260 35 H 4.551407 3.809438 4.075327 5.573206 4.968620 36 H 3.363470 2.986393 5.340073 4.150213 3.837217 37 H 4.553785 4.616697 4.324025 5.522857 5.572783 38 H 3.982323 2.866615 4.857647 5.029644 4.179074 39 H 3.355109 1.084351 6.523985 3.870441 2.149289 40 H 2.154273 3.869939 8.650782 1.083845 3.414765 41 H 3.846499 2.167054 8.857095 3.404435 1.084590 42 H 3.343754 4.587707 7.109004 3.975873 5.086012 43 H 7.566903 8.278982 2.219587 8.921457 9.548304 44 H 5.482421 4.604236 7.993189 5.957117 5.138676 45 H 9.246243 9.484495 2.740733 10.618253 10.833787 46 H 7.271082 6.485223 2.665883 8.522596 7.848724 47 H 11.234184 11.094155 4.655281 12.600486 12.476383 48 H 9.693666 8.686235 4.628070 10.912444 10.009706 21 22 23 24 25 21 C 0.000000 22 C 6.854451 0.000000 23 C 4.708448 8.834770 0.000000 24 C 7.857553 2.536269 9.744548 0.000000 25 C 2.089962 7.649897 5.228152 7.996875 0.000000 26 C 8.957924 3.030390 11.058758 1.403554 9.170537 27 C 7.974459 3.767529 9.668180 1.403539 7.758244 28 C 10.003394 4.411796 12.147650 2.425083 10.003961 29 C 9.129905 4.950689 10.890636 2.425915 8.721932 30 C 10.083784 5.212396 12.074675 2.799669 9.802697 31 C 11.318413 6.617322 13.333901 4.228300 10.887584 32 H 4.796653 4.233889 4.856540 5.688961 5.923876 33 H 3.248164 3.775151 6.101228 4.627777 3.890133 34 H 2.645958 4.496850 5.139900 5.978956 4.132795 35 H 6.302668 4.871353 5.719754 4.864633 6.450052 36 H 5.959968 5.803191 4.323562 6.375802 6.414019 37 H 6.874775 4.697550 5.949369 5.371544 7.495584 38 H 3.669472 5.580026 5.076188 5.534673 3.127510 39 H 4.551968 7.206629 3.375072 7.309261 4.101728 40 H 4.634264 8.530167 2.164082 9.964370 5.931299 41 H 5.516956 9.390045 2.146680 9.745620 5.202532 42 H 1.080792 6.923394 4.798811 8.245735 3.149857 43 H 7.585110 1.081191 9.807619 2.945596 8.443671 44 H 3.135305 8.478812 5.776993 8.575370 1.081231 45 H 9.141104 2.739619 11.322623 2.164439 9.578371 46 H 7.312042 4.028063 8.746311 2.148116 6.985963 47 H 10.888807 5.077154 13.148263 3.409817 10.948975 48 H 9.428549 5.892081 11.025075 3.410988 8.790865 26 27 28 29 30 26 C 0.000000 27 C 2.417898 0.000000 28 C 1.385746 2.792128 0.000000 29 C 2.792984 1.386342 2.430729 0.000000 30 C 2.411928 2.411243 1.403316 1.402398 0.000000 31 C 3.717395 3.717357 2.451840 2.451588 1.428631 32 H 6.809974 6.134741 8.076200 7.513111 8.386417 33 H 5.732093 4.902177 6.824531 6.141657 7.003178 34 H 7.024685 6.421563 8.243424 7.734391 8.559133 35 H 6.186006 4.664634 7.124542 5.845062 6.981013 36 H 7.659708 6.343415 8.714638 7.577426 8.681518 37 H 6.508271 5.579226 7.605856 6.823369 7.746058 38 H 6.875246 5.157841 7.721384 6.233741 7.445136 39 H 8.703857 6.879743 9.574920 7.944398 9.240291 40 H 11.149552 10.188453 12.374746 11.512432 12.544122 41 H 11.132843 9.362792 12.047496 10.425186 11.728540 42 H 9.281359 8.523415 10.408859 9.736871 10.618529 43 H 2.928452 4.309948 4.259857 5.311082 5.292183 44 H 9.751792 8.186074 10.476845 9.031004 10.149292 45 H 1.085332 3.406803 2.133733 3.878180 3.390489 46 H 3.396425 1.084750 3.876783 2.149262 3.399081 47 H 2.149377 3.877333 1.085234 3.412887 2.159831 48 H 3.878299 2.150620 3.412967 1.085336 2.158820 31 32 33 34 35 31 C 0.000000 32 H 9.785244 0.000000 33 H 8.317693 3.301208 0.000000 34 H 9.921753 2.578428 1.778577 0.000000 35 H 8.220501 3.061610 4.288232 4.727311 0.000000 36 H 9.956660 2.501340 4.742804 4.520640 1.775679 37 H 9.052294 2.484212 4.905478 4.856070 1.774294 38 H 8.609911 4.033320 2.566002 3.473749 3.486495 39 H 10.379880 4.309657 4.507441 4.621460 3.490419 40 H 13.893638 4.520892 6.125765 4.662430 6.453412 41 H 12.858543 5.807764 6.569883 6.159736 5.525952 42 H 11.901052 4.725575 3.642405 2.544648 6.709869 43 H 6.626272 5.172560 4.590650 5.262308 5.934101 44 H 11.139682 6.857011 4.780005 5.184430 7.045335 45 H 4.583372 6.841784 5.947410 7.050369 6.643757 46 H 4.597786 5.563661 4.399921 5.906669 3.824642 47 H 2.673720 8.956856 7.721440 9.090918 8.139548 48 H 2.673286 8.042178 6.625753 8.258634 6.071925 36 37 38 39 40 36 H 0.000000 37 H 1.774386 0.000000 38 H 3.983483 4.821829 0.000000 39 H 3.133089 4.671598 2.395233 0.000000 40 H 4.962599 6.182000 6.006730 4.954207 0.000000 41 H 4.504874 6.274111 4.732107 2.501220 4.303141 42 H 6.193754 7.014709 4.495252 5.222064 4.229411 43 H 6.849278 5.674831 6.556887 8.261303 9.375405 44 H 7.090155 8.241271 3.646414 4.458562 6.723008 45 H 7.966783 6.706988 7.412032 9.223450 11.207311 46 H 5.519012 4.983367 4.233222 5.851333 9.413352 47 H 9.698538 8.512822 8.758188 10.637661 13.290106 48 H 7.826519 7.245314 6.316248 7.907831 11.837064 41 42 43 44 45 41 H 0.000000 42 H 5.985898 0.000000 43 H 10.432908 7.588376 0.000000 44 H 5.407877 4.166982 9.275090 0.000000 45 H 11.589647 9.343982 2.283829 10.242100 0.000000 46 H 8.333048 7.923976 4.775984 7.385139 4.298749 47 H 13.104873 11.249655 4.717164 11.431131 2.459731 48 H 10.350292 10.124881 6.330598 8.979124 4.963465 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.484906 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): 0.2866484 0.0628406 0.0601922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.4360561516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3817790286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000204 -0.000117 -0.000418 Rot= 1.000000 0.000007 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1334 231. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266012 A.U. after 8 cycles NFock= 8 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 0.000015549 0.000004283 0.000040638 2 9 -0.000019711 -0.000008706 -0.000000530 3 9 0.000017454 -0.000001005 0.000002951 4 8 0.000030662 -0.000057385 0.000010114 5 7 -0.000026131 -0.000035372 -0.000098087 6 7 -0.000026091 0.000030197 -0.000034897 7 7 0.000033755 0.000012524 0.000033463 8 7 -0.000086441 0.000043193 0.000024158 9 7 0.000003746 0.000043964 -0.000127824 10 6 0.000049485 0.000050033 -0.000051708 11 6 -0.000014337 -0.000061127 0.000057423 12 6 0.000038805 0.000010524 0.000031941 13 6 -0.000012798 -0.000028867 0.000046762 14 6 -0.000003019 0.000002876 -0.000009480 15 6 -0.000015985 0.000002978 -0.000038302 16 6 -0.000026950 -0.000010057 -0.000017248 17 6 -0.000035183 -0.000002078 -0.000043580 18 6 0.000019307 -0.000032690 0.000018228 19 6 0.000036630 -0.000003891 0.000045056 20 6 0.000032449 0.000017888 -0.000009423 21 6 0.000020278 0.000074307 0.000014923 22 6 -0.000016130 0.000001738 -0.000020687 23 6 -0.000040369 0.000004484 -0.000004559 24 6 -0.000017113 0.000004502 0.000017283 25 6 0.000007675 -0.000054007 0.000057277 26 6 0.000024169 -0.000010593 0.000040568 27 6 0.000013897 0.000016537 -0.000079227 28 6 0.000068328 -0.000011012 0.000050320 29 6 -0.000046101 0.000002918 -0.000031191 30 6 -0.000057543 0.000040159 -0.000141623 31 6 0.000010045 -0.000085264 0.000257379 32 1 0.000021458 0.000008219 -0.000027926 33 1 -0.000008990 0.000006182 0.000022093 34 1 0.000012218 0.000012034 -0.000011276 35 1 0.000003278 -0.000007269 -0.000019442 36 1 0.000010585 0.000005951 0.000008393 37 1 -0.000007788 0.000011892 0.000005610 38 1 -0.000011855 0.000016112 0.000005647 39 1 -0.000012235 0.000000677 -0.000000784 40 1 -0.000008967 -0.000002789 0.000005136 41 1 -0.000004847 0.000002237 -0.000009701 42 1 0.000011486 -0.000004570 -0.000014405 43 1 0.000000366 -0.000010900 0.000008340 44 1 0.000003865 -0.000013753 0.000008610 45 1 0.000012332 0.000014172 -0.000022380 46 1 0.000020485 0.000005701 0.000002540 47 1 -0.000006339 -0.000006026 0.000006490 48 1 -0.000013386 0.000001080 -0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257379 RMS 0.000039569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249270 RMS 0.000025734 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= -5.44D-07 DEPred=-1.02D-06 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.7017D-02 Trust test= 5.34D-01 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00212 0.00378 0.00547 0.00664 0.00873 Eigenvalues --- 0.01003 0.01174 0.01304 0.01509 0.01685 Eigenvalues --- 0.01694 0.01723 0.01792 0.01881 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02184 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02444 0.02503 0.02546 Eigenvalues --- 0.02594 0.02716 0.03974 0.04701 0.04892 Eigenvalues --- 0.05318 0.05470 0.05647 0.05685 0.05943 Eigenvalues --- 0.06385 0.06975 0.07852 0.09231 0.12658 Eigenvalues --- 0.14379 0.15903 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16037 0.16137 0.16148 0.16853 Eigenvalues --- 0.17168 0.18687 0.19988 0.21853 0.22260 Eigenvalues --- 0.22458 0.22910 0.23335 0.23628 0.24068 Eigenvalues --- 0.24158 0.24477 0.24525 0.24916 0.24991 Eigenvalues --- 0.25000 0.25119 0.25245 0.25756 0.27307 Eigenvalues --- 0.27462 0.28148 0.29136 0.29293 0.29866 Eigenvalues --- 0.30258 0.32180 0.32855 0.34217 0.34414 Eigenvalues --- 0.34451 0.34497 0.34644 0.34863 0.35282 Eigenvalues --- 0.35332 0.35346 0.35390 0.35436 0.35507 Eigenvalues --- 0.35569 0.35758 0.35882 0.35894 0.36042 Eigenvalues --- 0.37105 0.39671 0.41206 0.41571 0.42213 Eigenvalues --- 0.42783 0.43008 0.44678 0.45384 0.46142 Eigenvalues --- 0.46565 0.46829 0.47292 0.47383 0.47606 Eigenvalues --- 0.47785 0.47972 0.48885 0.50719 0.52116 Eigenvalues --- 0.52685 0.53344 0.55320 0.56368 0.60445 Eigenvalues --- 0.62739 0.65345 1.26164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.48726655D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70549 0.58444 0.02998 -0.08312 -0.18391 RFO-DIIS coefs: -0.00897 -0.00997 -0.03395 Iteration 1 RMS(Cart)= 0.00217972 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000166 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 3.30527 0.00003 -0.00024 0.00017 -0.00006 3.30521 R2 3.23631 -0.00002 0.00001 -0.00002 -0.00001 3.23630 R3 2.55783 -0.00001 -0.00010 0.00005 -0.00005 2.55779 R4 2.53745 -0.00002 0.00014 -0.00010 0.00003 2.53748 R5 2.66305 -0.00002 0.00014 -0.00012 0.00002 2.66308 R6 1.84558 0.00002 0.00006 -0.00003 0.00003 1.84560 R7 2.55287 -0.00006 0.00008 -0.00011 -0.00003 2.55284 R8 2.73020 0.00004 0.00015 -0.00010 0.00005 2.73025 R9 2.53365 0.00005 -0.00014 0.00013 -0.00001 2.53364 R10 2.45208 0.00002 0.00006 -0.00002 0.00004 2.45212 R11 2.59980 0.00004 -0.00011 0.00011 0.00000 2.59980 R12 2.50112 0.00001 0.00000 0.00000 0.00000 2.50112 R13 2.50220 -0.00001 0.00010 -0.00009 0.00002 2.50222 R14 2.55792 0.00001 -0.00009 0.00008 -0.00001 2.55791 R15 2.19870 0.00007 -0.00004 0.00005 0.00001 2.19871 R16 2.94135 0.00002 -0.00032 0.00031 -0.00001 2.94133 R17 2.92859 0.00007 -0.00008 0.00013 0.00005 2.92864 R18 2.89444 0.00007 -0.00038 0.00048 0.00010 2.89454 R19 2.89073 0.00000 -0.00007 0.00010 0.00002 2.89076 R20 2.83995 -0.00002 0.00010 -0.00008 0.00002 2.83997 R21 2.06895 -0.00004 0.00014 -0.00017 -0.00003 2.06892 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05756 -0.00002 0.00007 -0.00009 -0.00002 2.05754 R24 2.63690 0.00003 -0.00008 0.00016 0.00008 2.63698 R25 2.63772 0.00006 -0.00018 0.00019 0.00001 2.63772 R26 2.06166 0.00001 -0.00005 0.00004 -0.00000 2.06166 R27 2.06588 -0.00001 0.00005 -0.00007 -0.00001 2.06587 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61886 -0.00002 0.00005 -0.00007 -0.00002 2.61885 R30 2.63057 -0.00002 0.00009 -0.00007 0.00002 2.63058 R31 2.04913 -0.00001 0.00001 -0.00002 -0.00001 2.04912 R32 2.59528 0.00000 0.00004 -0.00003 0.00001 2.59529 R33 2.77357 0.00002 -0.00004 0.00008 0.00003 2.77360 R34 2.62421 0.00003 -0.00005 0.00007 0.00002 2.62423 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04818 R36 2.62257 0.00002 -0.00007 0.00005 -0.00002 2.62255 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04959 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04316 0.00001 -0.00003 0.00004 0.00001 2.04316 R40 2.65233 0.00005 -0.00006 0.00009 0.00004 2.65237 R41 2.65231 0.00007 -0.00019 0.00025 0.00006 2.65236 R42 2.04323 -0.00001 0.00003 -0.00004 -0.00001 2.04322 R43 2.61868 -0.00002 0.00003 -0.00006 -0.00003 2.61865 R44 2.05098 -0.00002 0.00004 -0.00005 -0.00001 2.05097 R45 2.61981 -0.00003 0.00010 -0.00012 -0.00002 2.61978 R46 2.04988 -0.00002 0.00005 -0.00007 -0.00002 2.04986 R47 2.65188 0.00004 -0.00012 0.00016 0.00004 2.65193 R48 2.05080 -0.00000 -0.00001 0.00001 0.00001 2.05080 R49 2.65015 0.00004 -0.00008 0.00009 0.00002 2.65017 R50 2.05099 0.00000 -0.00002 0.00004 0.00001 2.05100 R51 2.69972 -0.00006 0.00012 -0.00016 -0.00004 2.69968 A1 1.56212 -0.00001 0.00006 -0.00004 0.00002 1.56214 A2 1.85986 -0.00002 0.00006 -0.00018 -0.00012 1.85974 A3 2.09147 0.00003 0.00022 -0.00012 0.00009 2.09156 A4 1.91264 -0.00001 -0.00010 0.00013 0.00003 1.91267 A5 2.26690 -0.00002 -0.00007 0.00004 -0.00003 2.26687 A6 1.95535 -0.00002 0.00001 -0.00002 -0.00001 1.95534 A7 1.79118 -0.00002 0.00022 -0.00027 -0.00005 1.79113 A8 1.79085 -0.00008 0.00020 -0.00026 -0.00006 1.79080 A9 1.87918 -0.00001 -0.00011 -0.00008 -0.00018 1.87899 A10 1.90076 0.00001 0.00034 -0.00040 -0.00006 1.90069 A11 1.93579 0.00001 0.00011 -0.00005 0.00006 1.93585 A12 1.92267 -0.00001 0.00014 -0.00003 0.00011 1.92278 A13 1.90971 -0.00001 -0.00011 0.00022 0.00011 1.90982 A14 1.91548 0.00001 -0.00035 0.00033 -0.00003 1.91545 A15 1.94107 0.00001 -0.00016 0.00017 0.00001 1.94107 A16 1.94627 -0.00001 0.00018 -0.00017 0.00000 1.94627 A17 1.85772 0.00000 0.00005 0.00006 0.00010 1.85782 A18 1.92589 0.00000 0.00003 -0.00002 0.00001 1.92590 A19 1.90690 -0.00001 -0.00011 0.00003 -0.00008 1.90681 A20 1.88352 0.00000 0.00003 -0.00006 -0.00004 1.88349 A21 1.91732 0.00007 0.00016 -0.00011 0.00005 1.91736 A22 1.90175 -0.00002 0.00014 -0.00013 0.00001 1.90176 A23 1.88263 -0.00003 -0.00022 0.00011 -0.00011 1.88252 A24 1.89963 -0.00000 0.00009 0.00006 0.00015 1.89978 A25 1.95509 -0.00002 -0.00026 0.00017 -0.00009 1.95500 A26 1.90677 0.00000 0.00011 -0.00010 0.00000 1.90678 A27 2.14220 0.00004 -0.00043 0.00044 0.00001 2.14220 A28 2.10624 -0.00001 0.00026 -0.00026 0.00000 2.10624 A29 2.03470 -0.00002 0.00017 -0.00018 -0.00001 2.03468 A30 1.92306 0.00003 -0.00009 0.00018 0.00009 1.92315 A31 1.92863 -0.00001 -0.00001 -0.00003 -0.00003 1.92859 A32 1.92287 -0.00002 0.00009 -0.00012 -0.00003 1.92283 A33 1.89845 -0.00001 -0.00000 -0.00000 -0.00000 1.89845 A34 1.89642 -0.00000 -0.00002 0.00001 -0.00001 1.89642 A35 1.89373 0.00001 0.00003 -0.00004 -0.00001 1.89371 A36 1.98368 0.00001 -0.00001 0.00000 -0.00000 1.98368 A37 2.12117 -0.00002 0.00010 -0.00005 0.00005 2.12123 A38 2.17828 0.00001 -0.00010 0.00005 -0.00005 2.17823 A39 2.08184 0.00002 -0.00018 0.00025 0.00006 2.08190 A40 2.04603 -0.00003 0.00028 -0.00033 -0.00004 2.04599 A41 2.15528 0.00001 -0.00010 0.00008 -0.00002 2.15526 A42 2.13209 0.00001 -0.00009 0.00011 0.00002 2.13211 A43 2.05805 0.00000 0.00010 -0.00005 0.00005 2.05810 A44 2.09302 -0.00002 -0.00001 -0.00006 -0.00007 2.09295 A45 2.00223 0.00000 0.00001 -0.00001 0.00000 2.00223 A46 2.07476 0.00003 -0.00010 0.00015 0.00005 2.07481 A47 2.20611 -0.00003 0.00009 -0.00015 -0.00005 2.20606 A48 2.04854 0.00000 -0.00002 0.00003 0.00000 2.04854 A49 2.11123 0.00000 -0.00003 0.00004 0.00000 2.11123 A50 2.12342 -0.00001 0.00006 -0.00006 -0.00001 2.12341 A51 2.06628 -0.00000 -0.00002 -0.00001 -0.00003 2.06625 A52 2.12225 0.00000 -0.00005 0.00004 -0.00001 2.12224 A53 2.09466 0.00000 0.00007 -0.00003 0.00004 2.09470 A54 1.92656 0.00005 -0.00005 0.00006 0.00001 1.92657 A55 2.14151 -0.00003 0.00015 -0.00011 0.00004 2.14155 A56 2.21507 -0.00001 -0.00010 0.00005 -0.00005 2.21502 A57 1.92139 0.00002 -0.00007 0.00006 -0.00001 1.92137 A58 2.10915 -0.00002 -0.00002 -0.00002 -0.00004 2.10911 A59 2.25258 0.00000 0.00008 -0.00004 0.00005 2.25263 A60 2.06868 0.00000 -0.00006 0.00003 -0.00002 2.06866 A61 2.08503 -0.00000 -0.00000 -0.00001 -0.00001 2.08502 A62 2.12947 0.00000 0.00006 -0.00003 0.00003 2.12950 A63 2.12454 -0.00003 0.00017 -0.00022 -0.00005 2.12449 A64 2.08279 0.00002 -0.00007 0.00012 0.00005 2.08284 A65 2.07585 0.00001 -0.00010 0.00010 0.00000 2.07585 A66 2.00332 0.00007 -0.00027 0.00033 0.00007 2.00339 A67 2.12260 -0.00004 0.00016 -0.00022 -0.00006 2.12254 A68 2.15724 -0.00003 0.00010 -0.00011 -0.00001 2.15723 A69 2.10804 -0.00000 0.00006 -0.00005 0.00000 2.10805 A70 2.09954 0.00001 -0.00003 0.00007 0.00004 2.09958 A71 2.07553 -0.00001 -0.00003 -0.00001 -0.00004 2.07548 A72 2.10852 -0.00000 0.00002 -0.00001 0.00001 2.10853 A73 2.07378 0.00001 -0.00004 0.00008 0.00004 2.07381 A74 2.10088 -0.00001 0.00002 -0.00007 -0.00004 2.10084 A75 2.08940 -0.00003 0.00009 -0.00011 -0.00003 2.08938 A76 2.10129 0.00000 0.00002 -0.00005 -0.00003 2.10127 A77 2.09247 0.00003 -0.00011 0.00017 0.00005 2.09252 A78 2.08883 -0.00002 0.00012 -0.00015 -0.00003 2.08880 A79 2.10233 -0.00000 -0.00002 -0.00000 -0.00002 2.10230 A80 2.09203 0.00002 -0.00010 0.00015 0.00005 2.09208 A81 2.09569 0.00004 -0.00018 0.00023 0.00005 2.09574 A82 2.09336 -0.00008 0.00009 -0.00014 -0.00005 2.09331 A83 2.09413 0.00003 0.00009 -0.00009 0.00001 2.09413 A84 3.13883 0.00025 0.00169 0.00125 0.00295 3.14177 A85 3.14117 0.00000 0.00011 -0.00007 0.00004 3.14121 D1 0.00524 -0.00001 0.00000 -0.00009 -0.00009 0.00515 D2 -3.12627 -0.00001 0.00022 -0.00034 -0.00012 -3.12639 D3 -0.00435 0.00000 0.00024 -0.00024 0.00001 -0.00434 D4 3.12543 0.00001 -0.00007 0.00021 0.00014 3.12557 D5 -2.85254 -0.00000 -0.00105 0.00053 -0.00053 -2.85306 D6 -0.76800 -0.00001 -0.00076 0.00023 -0.00053 -0.76853 D7 1.34173 0.00001 -0.00091 0.00034 -0.00058 1.34115 D8 3.00425 0.00000 -0.00016 0.00057 0.00041 3.00466 D9 0.01367 -0.00002 -0.00046 0.00027 -0.00019 0.01347 D10 -1.01212 -0.00002 0.00059 -0.00003 0.00056 -1.01156 D11 1.06746 0.00001 0.00088 -0.00011 0.00077 1.06824 D12 3.13553 -0.00002 0.00096 -0.00024 0.00072 3.13625 D13 1.94370 0.00001 0.00097 0.00034 0.00131 1.94501 D14 -2.25990 0.00003 0.00125 0.00027 0.00152 -2.25838 D15 -0.19183 0.00000 0.00133 0.00014 0.00147 -0.19036 D16 -0.02100 0.00002 0.00055 -0.00034 0.00020 -0.02080 D17 3.12977 0.00001 0.00023 -0.00002 0.00021 3.12998 D18 -2.99170 -0.00001 0.00018 -0.00067 -0.00049 -2.99219 D19 0.15908 -0.00002 -0.00014 -0.00034 -0.00049 0.15859 D20 -0.00453 0.00001 -0.00025 0.00040 0.00015 -0.00438 D21 3.12659 0.00001 -0.00047 0.00066 0.00018 3.12678 D22 0.00107 -0.00001 0.00045 -0.00060 -0.00015 0.00092 D23 -3.12724 -0.00001 0.00007 -0.00026 -0.00019 -3.12743 D24 -0.00229 0.00001 0.00025 -0.00012 0.00013 -0.00216 D25 3.13214 0.00001 0.00007 0.00007 0.00014 3.13228 D26 0.01810 -0.00001 -0.00036 0.00025 -0.00011 0.01798 D27 -3.13316 -0.00000 -0.00002 -0.00010 -0.00012 -3.13328 D28 -0.00975 0.00000 0.00006 -0.00008 -0.00002 -0.00977 D29 3.13916 0.00000 0.00025 -0.00027 -0.00002 3.13913 D30 -0.93607 -0.00000 -0.00107 -0.00013 -0.00119 -0.93727 D31 1.22176 0.00000 -0.00102 -0.00016 -0.00118 1.22058 D32 -3.01141 0.00000 -0.00087 -0.00029 -0.00116 -3.01257 D33 -3.00661 -0.00000 -0.00149 0.00042 -0.00107 -3.00768 D34 -0.84878 -0.00000 -0.00144 0.00039 -0.00106 -0.84983 D35 1.20125 -0.00000 -0.00129 0.00025 -0.00104 1.20021 D36 1.16933 -0.00001 -0.00106 -0.00011 -0.00117 1.16816 D37 -2.95602 -0.00000 -0.00102 -0.00014 -0.00116 -2.95718 D38 -0.90600 -0.00000 -0.00086 -0.00027 -0.00114 -0.90714 D39 1.23601 0.00002 0.00022 0.00006 0.00028 1.23629 D40 -0.84487 0.00001 -0.00010 0.00025 0.00015 -0.84472 D41 -2.95522 0.00002 -0.00012 0.00023 0.00011 -2.95511 D42 -2.98991 0.00001 0.00037 -0.00029 0.00008 -2.98983 D43 1.21240 -0.00000 0.00005 -0.00010 -0.00005 1.21235 D44 -0.89795 0.00001 0.00003 -0.00012 -0.00009 -0.89804 D45 -0.88613 0.00000 0.00009 0.00017 0.00027 -0.88586 D46 -2.96701 -0.00001 -0.00023 0.00037 0.00014 -2.96687 D47 1.20583 -0.00000 -0.00025 0.00034 0.00009 1.20592 D48 -3.05661 -0.00002 -0.00046 0.00018 -0.00028 -3.05689 D49 0.07370 -0.00002 -0.00033 -0.00008 -0.00041 0.07329 D50 1.15601 -0.00000 -0.00033 0.00017 -0.00016 1.15586 D51 -1.99686 -0.00000 -0.00019 -0.00009 -0.00028 -1.99715 D52 -0.95560 0.00000 -0.00020 -0.00014 -0.00034 -0.95594 D53 2.17471 0.00000 -0.00007 -0.00040 -0.00047 2.17424 D54 1.11558 -0.00000 -0.00025 0.00022 -0.00003 1.11555 D55 -0.98289 -0.00001 -0.00018 0.00013 -0.00006 -0.98295 D56 -3.07535 0.00000 -0.00028 0.00028 0.00000 -3.07535 D57 -1.05382 0.00000 -0.00038 0.00034 -0.00004 -1.05386 D58 3.13090 -0.00000 -0.00031 0.00024 -0.00007 3.13083 D59 1.03844 0.00001 -0.00041 0.00040 -0.00001 1.03843 D60 -3.12199 -0.00000 -0.00036 0.00041 0.00005 -3.12194 D61 1.06273 -0.00000 -0.00029 0.00031 0.00002 1.06275 D62 -1.02973 0.00000 -0.00039 0.00047 0.00008 -1.02965 D63 1.88047 -0.00001 -0.00104 0.00013 -0.00091 1.87957 D64 -1.24987 -0.00001 -0.00080 -0.00014 -0.00094 -1.25081 D65 -2.23631 -0.00000 -0.00110 0.00021 -0.00089 -2.23720 D66 0.91654 -0.00000 -0.00086 -0.00007 -0.00093 0.91561 D67 -0.15390 -0.00000 -0.00121 0.00020 -0.00101 -0.15491 D68 2.99894 -0.00000 -0.00097 -0.00008 -0.00105 2.99789 D69 -0.00716 -0.00000 -0.00029 0.00015 -0.00014 -0.00730 D70 3.12633 -0.00000 0.00001 -0.00017 -0.00017 3.12616 D71 -3.13790 -0.00000 -0.00041 0.00040 -0.00002 -3.13792 D72 -0.00441 -0.00000 -0.00012 0.00008 -0.00004 -0.00446 D73 -3.12859 0.00000 0.00001 0.00015 0.00016 -3.12843 D74 0.01961 0.00000 0.00006 0.00010 0.00016 0.01978 D75 0.00239 0.00000 0.00013 -0.00009 0.00004 0.00243 D76 -3.13260 0.00000 0.00018 -0.00014 0.00004 -3.13255 D77 3.13659 0.00000 0.00031 -0.00033 -0.00002 3.13657 D78 -0.00261 0.00000 0.00024 -0.00027 -0.00003 -0.00264 D79 0.00295 -0.00000 0.00003 -0.00002 0.00001 0.00296 D80 -3.13625 -0.00000 -0.00005 0.00004 -0.00000 -3.13626 D81 0.00091 -0.00000 -0.00004 0.00003 -0.00001 0.00091 D82 -3.14087 -0.00000 -0.00008 0.00008 0.00000 -3.14087 D83 3.13577 0.00000 -0.00009 0.00008 -0.00001 3.13576 D84 -0.00601 0.00000 -0.00013 0.00013 -0.00000 -0.00601 D85 0.00288 0.00000 -0.00044 0.00052 0.00008 0.00295 D86 -3.12565 -0.00000 -0.00009 0.00002 -0.00007 -3.12572 D87 3.13002 0.00000 -0.00003 0.00015 0.00012 3.13014 D88 0.00149 -0.00000 0.00032 -0.00034 -0.00002 0.00147 D89 -2.96121 -0.00001 -0.00038 -0.00061 -0.00098 -2.96220 D90 0.18258 -0.00001 -0.00037 -0.00061 -0.00098 0.18159 D91 0.19537 -0.00001 -0.00080 -0.00023 -0.00103 0.19434 D92 -2.94403 -0.00001 -0.00080 -0.00023 -0.00103 -2.94506 D93 -3.14075 -0.00000 0.00009 -0.00010 -0.00001 -3.14076 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00156 -0.00000 0.00017 -0.00017 0.00000 -0.00156 D96 3.13985 0.00000 0.00015 -0.00010 0.00004 3.13990 D97 3.13890 0.00000 -0.00009 0.00010 0.00001 3.13891 D98 -0.00252 -0.00000 -0.00007 0.00003 -0.00003 -0.00255 D99 -0.00251 0.00000 -0.00005 0.00005 0.00001 -0.00251 D100 3.13926 -0.00000 -0.00003 -0.00001 -0.00004 3.13922 D101 -3.13125 -0.00000 -0.00004 -0.00003 -0.00007 -3.13132 D102 0.02334 -0.00000 -0.00002 -0.00012 -0.00014 0.02320 D103 0.00815 -0.00000 -0.00005 -0.00002 -0.00007 0.00809 D104 -3.12044 -0.00000 -0.00003 -0.00011 -0.00014 -3.12058 D105 3.13305 0.00000 0.00003 0.00004 0.00006 3.13311 D106 -0.00493 0.00000 0.00001 0.00006 0.00006 -0.00487 D107 -0.00641 0.00000 0.00003 0.00003 0.00006 -0.00635 D108 3.13880 0.00000 0.00001 0.00005 0.00006 3.13886 D109 -0.00443 0.00000 0.00003 0.00001 0.00003 -0.00440 D110 -3.13957 -0.00000 0.00001 -0.00002 -0.00001 -3.13958 D111 3.12434 0.00000 0.00000 0.00010 0.00010 3.12444 D112 -0.01080 0.00000 -0.00001 0.00007 0.00006 -0.01074 D113 0.00097 -0.00000 0.00001 -0.00003 -0.00002 0.00095 D114 -3.13829 -0.00000 -0.00002 0.00001 -0.00001 -3.13830 D115 3.13890 -0.00000 0.00003 -0.00005 -0.00002 3.13888 D116 -0.00037 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 D117 -0.00114 -0.00000 0.00001 -0.00000 0.00001 -0.00113 D118 -3.13990 -0.00000 0.00004 -0.00005 -0.00001 -3.13990 D119 3.13403 0.00000 0.00003 0.00003 0.00005 3.13409 D120 -0.00472 -0.00000 0.00006 -0.00002 0.00004 -0.00469 D121 0.00286 0.00000 -0.00003 0.00001 -0.00002 0.00284 D122 -3.14157 0.00000 -0.00006 0.00006 0.00000 -3.14157 D123 -3.14105 0.00000 -0.00000 -0.00003 -0.00003 -3.14108 D124 -0.00229 0.00000 -0.00003 0.00002 -0.00001 -0.00230 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.009322 0.000006 NO RMS Displacement 0.002180 0.000004 NO Predicted change in Energy=-6.281876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762502 -1.632714 2.628429 2 9 0 -3.563319 -1.016724 1.751941 3 9 0 -6.952989 -0.905269 -1.481729 4 8 0 -0.769078 0.274673 -1.202538 5 7 0 -2.138310 1.986430 0.763373 6 7 0 1.556236 -1.068947 0.258533 7 7 0 -1.854202 2.696044 -0.350485 8 7 0 -3.727193 3.484619 0.627322 9 7 0 8.612266 0.930481 -1.746723 10 6 0 -1.497590 -0.216535 -0.100749 11 6 0 -0.873184 -1.582765 0.306907 12 6 0 -1.381734 0.794002 1.068512 13 6 0 -2.971342 -0.418711 -0.465925 14 6 0 -0.802930 -2.537359 -0.886352 15 6 0 0.489420 -1.406211 0.915751 16 6 0 -3.934443 -0.802669 0.468013 17 6 0 -3.416713 -0.208746 -1.772017 18 6 0 2.656056 -0.964517 1.078409 19 6 0 -5.274536 -0.972816 0.158602 20 6 0 -4.751211 -0.368412 -2.134523 21 6 0 -3.261715 2.458403 1.322661 22 6 0 2.412569 -1.233506 2.402985 23 6 0 -5.659713 -0.748025 -1.156520 24 6 0 3.942929 -0.572291 0.491602 25 6 0 -2.835859 3.583056 -0.386597 26 6 0 5.140557 -0.651238 1.219252 27 6 0 3.981302 -0.102958 -0.830616 28 6 0 6.343169 -0.264286 0.649831 29 6 0 5.178567 0.285141 -1.411860 30 6 0 6.367159 0.207493 -0.671612 31 6 0 7.604603 0.605745 -1.264112 32 1 0 -1.531114 -2.008433 1.071485 33 1 0 -0.331187 1.063826 1.199038 34 1 0 -1.765753 0.384468 2.001412 35 1 0 -0.134641 -2.136876 -1.650056 36 1 0 -1.794822 -2.676158 -1.324519 37 1 0 -0.425096 -3.512229 -0.567410 38 1 0 -0.984416 1.224337 -1.277482 39 1 0 -2.684862 0.081976 -2.517460 40 1 0 -5.989182 -1.267648 0.918263 41 1 0 -5.087162 -0.203450 -3.152496 42 1 0 -3.688537 2.036229 2.221377 43 1 0 3.096178 -1.208280 3.240257 44 1 0 -2.900098 4.325741 -1.169759 45 1 0 5.139201 -1.029280 2.236608 46 1 0 3.054976 -0.045151 -1.392076 47 1 0 7.265720 -0.329718 1.217596 48 1 0 5.201116 0.650077 -2.433760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456501 0.000000 3 F 8.772193 4.686033 0.000000 4 O 4.545346 4.266666 6.301664 0.000000 5 N 4.999136 3.467975 6.048433 2.944439 0.000000 6 N 2.562080 5.333183 8.686899 3.057308 4.820775 7 N 5.870197 4.596294 6.344036 2.786848 1.350907 8 N 7.095695 4.642597 5.841658 4.733137 2.188064 9 N 9.345091 12.817064 15.675375 9.419970 11.090109 10 C 3.816018 2.887906 5.669465 1.409239 2.451589 11 C 2.840321 3.105696 6.373558 2.395692 3.814192 12 C 3.594446 2.916353 6.358470 2.408884 1.444785 13 C 4.999042 2.372126 4.137887 2.423499 2.826627 14 C 3.952549 4.110069 6.390728 2.829954 4.996949 15 C 1.749040 4.156393 7.835068 2.982673 4.293973 16 C 5.236188 1.353522 3.594947 3.737773 3.330526 17 C 6.233575 3.618370 3.615889 2.750995 3.589056 18 C 2.536651 6.255957 9.944424 4.297657 5.638554 19 C 6.556016 2.338573 2.347861 4.869095 4.354170 20 C 7.394945 4.115337 2.358427 4.139993 4.557448 21 C 5.885287 3.514507 5.727513 4.166359 1.340745 22 C 1.712575 6.015155 10.144576 5.039571 5.810922 23 C 7.506887 3.595304 1.342777 4.996633 4.854226 24 C 3.975631 7.624286 11.078174 5.078432 6.603211 25 C 7.017324 5.124502 6.188307 3.985316 2.087634 26 C 4.702812 8.727817 12.394099 6.453384 7.755452 27 C 4.966470 8.026573 10.983004 4.779858 6.660030 28 C 6.077111 9.995964 13.481180 7.369247 8.775768 29 C 6.285200 9.387495 12.190021 5.951337 7.820660 30 C 6.759350 10.294985 13.391075 7.156275 8.807203 31 C 8.183943 11.681244 14.637417 8.380449 10.046957 32 H 2.797483 2.361432 6.093653 3.311262 4.052475 33 H 3.242012 3.883435 7.410270 2.565556 2.075259 34 H 3.294579 2.292775 6.379899 3.357189 2.058598 35 H 4.400509 4.958241 6.930733 2.533447 5.180829 36 H 4.822290 3.917386 5.455955 3.126409 5.120255 37 H 3.893115 4.631995 7.088413 3.855170 5.911120 38 H 5.144960 4.566235 6.340410 0.976652 2.465228 39 H 6.426870 4.495176 4.501588 2.331605 3.832692 40 H 6.974467 2.577362 2.611552 5.841750 5.044029 41 H 8.347482 5.199713 2.601023 4.762015 5.368923 42 H 5.782611 3.091371 5.746482 4.832134 2.128722 43 H 2.449596 6.826469 11.107418 6.072708 6.613698 44 H 7.958898 6.125204 6.624705 4.577496 3.128849 45 H 4.435442 8.716015 12.651579 6.959582 8.014181 46 H 4.892878 7.391253 10.045258 3.842083 5.978587 47 H 6.780862 10.863958 14.484105 8.413104 9.695703 48 H 7.109022 9.854625 12.290148 6.107377 8.116322 6 7 8 9 10 6 N 0.000000 7 N 5.116361 0.000000 8 N 6.984668 2.255228 0.000000 9 N 7.603048 10.705777 12.822713 0.000000 10 C 3.190853 2.944938 4.381753 10.306991 0.000000 11 C 2.483633 4.438779 5.824638 10.025347 1.556486 12 C 3.571878 2.419616 3.596560 10.383844 1.549768 13 C 4.631048 3.311046 4.123407 11.732039 1.531722 14 C 3.005438 5.364776 6.863434 10.070357 2.546752 15 C 1.297606 4.891259 6.463995 8.861690 2.529191 16 C 5.501122 4.151907 4.295249 12.858024 2.570077 17 C 5.439973 3.591657 4.415221 12.082832 2.544844 18 C 1.375756 5.981962 7.793854 6.859215 4.382084 19 C 6.832179 5.041665 4.741592 14.145532 3.860641 20 C 6.782430 4.578902 4.849974 13.432053 3.839968 21 C 6.065247 2.199314 1.324116 12.359090 3.506213 22 C 2.314964 6.420926 7.944202 7.767829 4.753131 23 C 7.360386 5.195499 4.983171 14.382458 4.326708 24 C 2.448937 6.708044 8.678002 5.391765 5.484222 25 C 6.430227 1.323535 1.353588 11.829863 4.038510 26 C 3.734276 7.911702 9.802688 4.832350 6.782062 27 C 2.828485 6.489842 8.626540 4.832502 5.528459 28 C 4.869837 8.772746 10.745556 3.509949 7.876747 29 C 4.212488 7.509914 9.680263 3.509827 6.822153 30 C 5.063541 8.595743 10.692181 2.592119 7.896833 31 C 6.458001 9.730008 11.843776 1.163509 9.213005 32 H 3.327950 4.925290 5.932424 10.930127 2.141531 33 H 2.999273 2.717486 4.209508 9.417040 2.165472 34 H 4.023140 3.298883 3.917436 11.047621 2.202771 35 H 2.764462 5.291776 7.049403 9.269650 2.818810 36 H 4.039650 5.460112 6.745288 11.022413 2.763278 37 H 3.252304 6.374327 7.828608 10.139151 3.497086 38 H 3.751454 1.944678 4.032367 9.612640 1.929809 39 H 5.197853 3.495587 4.749114 11.355136 2.709099 40 H 7.576811 5.866740 5.271175 15.004541 4.724154 41 H 7.517908 5.168207 5.453292 13.817971 4.711513 42 H 6.403322 3.227168 2.154144 12.972212 3.907361 43 H 3.358796 7.255580 8.683843 7.737667 5.766159 44 H 7.141540 2.102622 2.149669 12.016456 4.872585 45 H 4.092919 8.335393 10.078592 5.636468 7.083134 46 H 2.453343 5.718312 7.907911 5.653416 4.735267 47 H 5.836477 9.735866 11.650826 3.491200 8.862643 48 H 4.846508 7.635675 9.854926 3.490930 7.146091 11 12 13 14 15 11 C 0.000000 12 C 2.547094 0.000000 13 C 2.520824 2.520322 0.000000 14 C 1.529723 3.905697 3.060627 0.000000 15 C 1.502848 2.892316 3.855004 2.489425 0.000000 16 C 3.163196 3.070225 1.395431 3.827509 4.487237 17 C 3.560814 3.635279 1.395822 3.610914 4.890388 18 C 3.665103 4.404116 5.860928 4.277698 2.217175 19 C 4.445889 4.370754 2.449851 4.851286 5.829605 20 C 4.740710 4.792079 2.440223 4.674525 6.151863 21 C 4.802903 2.523718 3.400168 5.990242 5.401096 22 C 3.913016 4.504258 6.154756 4.781130 2.437251 23 C 5.074373 5.062580 2.795122 5.182957 6.522219 24 C 4.924441 5.527352 6.981947 5.318217 3.577996 25 C 5.569447 3.465638 4.004846 6.468541 6.135664 26 C 6.153470 6.682194 8.288353 6.581494 4.721777 27 C 5.200945 5.759634 6.969359 5.368267 4.116007 28 C 7.343823 7.808290 9.382370 7.654636 5.970016 29 C 6.562540 7.031980 8.234757 6.634831 5.501505 30 C 7.522307 7.963503 9.361733 7.680528 6.298539 31 C 8.895535 9.286055 10.655384 8.983786 7.708801 32 H 1.094826 2.806415 2.639148 2.154795 2.114114 33 H 2.845013 1.092470 3.455493 4.188069 2.618154 34 H 2.745547 1.088803 2.861170 4.219393 3.077498 35 H 2.163838 4.187589 3.521524 1.090982 2.739834 36 H 2.169442 4.235476 2.686531 1.093209 3.442287 37 H 2.165189 4.704787 4.007932 1.093094 2.733389 38 H 3.225289 2.418004 2.702982 3.786328 3.728572 39 H 3.745743 3.881278 2.131092 3.614290 4.906904 40 H 5.162024 5.049907 3.426957 5.636134 6.480084 41 H 5.623841 5.704561 3.426470 5.379329 7.006820 42 H 4.968755 2.862441 3.709810 6.237180 5.568697 43 H 4.949810 5.364448 7.153601 5.830815 3.498242 44 H 6.418673 4.448423 4.796903 7.181961 6.978070 45 H 6.338680 6.871055 8.570728 6.880124 4.848423 46 H 4.547664 5.142282 6.108503 4.620638 3.709533 47 H 8.285001 8.721435 10.374951 8.625740 6.867911 48 H 7.028084 7.457918 8.473710 6.971570 6.135767 16 17 18 19 20 16 C 0.000000 17 C 2.374558 0.000000 18 C 6.620684 6.750900 0.000000 19 C 1.385834 2.786144 7.983759 0.000000 20 C 2.762044 1.392044 8.096041 2.428496 0.000000 21 C 3.437670 4.088367 6.840764 4.144846 4.707611 22 C 6.649383 7.243018 1.373369 8.012290 8.523914 23 C 2.370369 2.387615 8.613581 1.388682 1.387793 24 C 7.880776 7.708468 1.467728 9.232171 9.084392 25 C 4.601286 4.078547 7.279271 5.196187 4.726301 26 C 9.107300 9.075812 2.508132 10.473899 10.448678 27 C 8.052022 7.458422 2.478495 9.349104 8.833314 28 C 10.293309 10.056030 3.777407 11.649652 11.438913 29 C 9.368256 8.616989 3.758477 10.645007 9.977468 30 C 10.413558 9.854355 4.267138 11.730791 11.228978 31 C 11.753020 11.063036 5.695721 13.053282 12.424682 32 H 2.755728 3.857443 4.315345 3.989871 4.830858 33 H 4.123306 4.468454 3.612803 5.446753 5.718439 34 H 2.909265 4.161291 4.714243 4.189240 5.156137 35 H 4.550256 3.808485 4.075161 5.571786 4.967383 36 H 3.361713 2.986454 5.339859 4.148425 3.836930 37 H 4.552948 4.616693 4.323546 5.522027 5.572674 38 H 3.982232 2.866072 4.857401 5.029409 4.178531 39 H 3.355160 1.084348 6.523100 3.870439 2.149253 40 H 2.154271 3.869946 8.652034 1.083850 3.414777 41 H 3.846546 2.167060 8.856478 3.404468 1.084594 42 H 3.345758 4.589227 7.110887 3.978038 5.087774 43 H 7.568322 8.278872 2.219620 8.923055 9.548569 44 H 5.482039 4.603388 7.994494 5.956274 5.137359 45 H 9.247178 9.483988 2.740735 10.619191 10.833457 46 H 7.272259 6.484897 2.666021 8.523258 7.848075 47 H 11.235178 11.093548 4.655249 12.601312 12.475770 48 H 9.694803 8.685762 4.628129 10.912993 10.008780 21 22 23 24 25 21 C 0.000000 22 C 6.855275 0.000000 23 C 4.709343 8.835581 0.000000 24 C 7.860195 2.536255 9.744635 0.000000 25 C 2.089918 7.650295 5.227351 7.999381 0.000000 26 C 8.959841 3.030211 11.058910 1.403574 9.172306 27 C 7.978626 3.767657 9.668065 1.403570 7.762573 28 C 10.005975 4.411638 12.147677 2.425088 10.006536 29 C 9.134497 4.950765 10.890406 2.425935 8.726880 30 C 10.087564 5.212332 12.074510 2.799647 9.806692 31 C 11.322570 6.617224 13.333654 4.228257 10.892091 32 H 4.796946 4.233915 4.857773 5.688929 5.923944 33 H 3.247787 3.775635 6.101200 4.630919 3.890262 34 H 2.645716 4.498608 5.139844 5.981970 4.132636 35 H 6.303351 4.871499 5.718295 4.864279 6.450622 36 H 5.960122 5.803247 4.322418 6.375449 6.414142 37 H 6.875116 4.697676 5.948872 5.370697 7.495835 38 H 3.670116 5.579098 5.075751 5.535003 3.128110 39 H 4.552658 7.205905 3.375025 7.308224 4.101334 40 H 4.635308 8.531998 2.164089 9.965561 5.930889 41 H 5.517676 9.389906 2.146694 9.744642 5.201557 42 H 1.080787 6.924424 4.800812 8.248381 3.149803 43 H 7.585812 1.081195 9.808624 2.945602 8.443934 44 H 3.135263 8.479042 5.775703 8.577753 1.081227 45 H 9.141916 2.739327 11.322939 2.164474 9.578957 46 H 7.316978 4.028320 8.746160 2.148158 6.991195 47 H 10.890893 5.076914 13.148316 3.409816 10.951033 48 H 9.433995 5.892197 11.024683 3.411006 8.796943 26 27 28 29 30 26 C 0.000000 27 C 2.417942 0.000000 28 C 1.385730 2.792161 0.000000 29 C 2.793027 1.386330 2.430789 0.000000 30 C 2.411916 2.411219 1.403339 1.402408 0.000000 31 C 3.717341 3.717322 2.451805 2.451584 1.428610 32 H 6.809920 6.134782 8.076148 7.513142 8.386384 33 H 5.734269 4.906979 6.827337 6.146587 7.007174 34 H 7.027203 6.425466 8.246349 7.738468 8.562747 35 H 6.186094 4.663614 7.124471 5.844064 6.980460 36 H 7.659671 6.342627 8.714475 7.576614 8.680995 37 H 6.507989 5.577522 7.605275 6.821595 7.744800 38 H 6.875082 5.159434 7.721660 6.235584 7.446255 39 H 8.702747 6.878764 9.573765 7.943372 9.239156 40 H 11.150859 10.189487 12.376012 11.513439 12.545235 41 H 11.131888 9.361531 12.046321 10.423710 11.727111 42 H 9.283299 8.527440 10.411400 9.741267 10.622180 43 H 2.928181 4.310126 4.259622 5.311200 5.292112 44 H 9.753452 8.190364 10.479372 9.036033 10.153333 45 H 1.085325 3.406856 2.133685 3.878217 3.390461 46 H 3.396472 1.084739 3.876805 2.149215 3.399038 47 H 2.149348 3.877369 1.085237 3.412960 2.159887 48 H 3.878348 2.150600 3.413045 1.085342 2.158867 31 32 33 34 35 31 C 0.000000 32 H 9.785206 0.000000 33 H 8.321881 3.300737 0.000000 34 H 9.925532 2.577943 1.778570 0.000000 35 H 8.219904 3.061605 4.289576 4.727677 0.000000 36 H 9.956090 2.501247 4.743211 4.519967 1.775669 37 H 9.050921 2.484080 4.906061 4.855971 1.774284 38 H 8.611276 4.033278 2.566247 3.473761 3.486931 39 H 10.378743 4.310623 4.507346 4.621306 3.489889 40 H 13.894724 4.521793 6.125971 4.662623 6.451936 41 H 12.856970 5.809084 6.569713 6.159560 5.524756 42 H 11.905038 4.726100 3.641778 2.544366 6.710662 43 H 6.626154 5.172586 4.590847 5.264025 5.934277 44 H 11.144326 6.857044 4.780229 5.184274 7.045839 45 H 4.583290 6.841736 5.948343 7.052119 6.644271 46 H 4.597732 5.563796 4.405655 5.910987 3.823026 47 H 2.673725 8.956769 7.723685 9.093511 8.139692 48 H 2.673348 8.042222 6.631349 8.263085 6.070552 36 37 38 39 40 36 H 0.000000 37 H 1.774367 0.000000 38 H 3.984073 4.822043 0.000000 39 H 3.134100 4.671996 2.394588 0.000000 40 H 4.960507 6.180973 6.006578 4.954211 0.000000 41 H 4.505029 6.274197 4.731467 2.501156 4.303166 42 H 6.194040 7.015181 4.495938 5.223318 4.231629 43 H 6.849360 5.675022 6.555825 8.260538 9.377578 44 H 7.090287 8.241494 3.646936 4.457820 6.722223 45 H 7.967089 6.707380 7.411228 9.222365 11.208736 46 H 5.517908 4.981125 4.235731 5.850504 9.414296 47 H 9.698534 8.512536 8.758153 10.636457 13.291417 48 H 7.825433 7.243088 6.318826 7.906858 11.837927 41 42 43 44 45 41 H 0.000000 42 H 5.987556 0.000000 43 H 10.432834 7.589290 0.000000 44 H 5.406299 4.166930 9.275180 0.000000 45 H 11.588914 9.344867 2.283264 10.242554 0.000000 46 H 8.331779 7.928692 4.776303 7.390333 4.298819 47 H 13.103715 11.251713 4.716790 11.433137 2.459645 48 H 10.348611 10.130038 6.330776 8.985425 4.963508 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.484827 4.307550 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865905 0.0628221 0.0601903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3232789526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.2690060667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000014 -0.000041 -0.000277 Rot= 1.000000 0.000016 -0.000005 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2650 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1335 231. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266065 A.U. after 7 cycles NFock= 7 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 0.000013160 -0.000004638 0.000053289 2 9 0.000002816 -0.000005120 0.000006795 3 9 0.000027507 0.000001494 0.000005319 4 8 -0.000007170 -0.000035673 0.000006157 5 7 -0.000006812 -0.000044647 -0.000069702 6 7 -0.000025147 0.000007341 -0.000022441 7 7 0.000012390 0.000001075 0.000036808 8 7 -0.000065063 0.000028919 0.000021034 9 7 0.000052292 0.000014379 -0.000023693 10 6 0.000058517 0.000055494 -0.000061962 11 6 -0.000015773 -0.000055997 0.000057362 12 6 0.000013571 -0.000001325 0.000027836 13 6 -0.000011103 -0.000028343 0.000075139 14 6 -0.000000595 0.000007877 -0.000004658 15 6 -0.000005426 0.000026777 -0.000068140 16 6 -0.000007675 0.000005572 -0.000040333 17 6 -0.000036239 -0.000003266 -0.000041537 18 6 0.000025827 -0.000016979 0.000017210 19 6 0.000029314 -0.000003758 0.000031028 20 6 0.000043512 0.000018476 -0.000006221 21 6 0.000006855 0.000070881 0.000009339 22 6 -0.000020079 -0.000000178 -0.000019767 23 6 -0.000060464 -0.000004562 0.000000074 24 6 -0.000017933 0.000006201 0.000014077 25 6 0.000014202 -0.000029211 0.000031496 26 6 0.000007636 -0.000012584 0.000036430 27 6 0.000014910 0.000004983 -0.000045944 28 6 0.000042792 -0.000004593 0.000024911 29 6 -0.000025934 0.000010979 -0.000040079 30 6 0.000012466 0.000003463 -0.000007734 31 6 -0.000089958 -0.000021424 0.000031622 32 1 0.000002421 0.000010019 -0.000021901 33 1 -0.000003552 -0.000002209 0.000014576 34 1 0.000012935 0.000006551 0.000002435 35 1 0.000005261 -0.000002389 -0.000017362 36 1 0.000009332 0.000003848 0.000006826 37 1 -0.000003844 0.000008393 0.000004783 38 1 -0.000003052 0.000003633 0.000000012 39 1 -0.000007626 0.000001009 0.000000085 40 1 -0.000006237 -0.000001532 0.000002727 41 1 -0.000005250 0.000001554 -0.000005291 42 1 0.000010838 -0.000011975 -0.000014205 43 1 -0.000002237 -0.000010067 0.000004999 44 1 0.000002398 -0.000008398 0.000007919 45 1 0.000007568 0.000010744 -0.000020446 46 1 0.000011141 0.000003358 0.000003027 47 1 -0.000006024 -0.000004036 0.000000321 48 1 -0.000006465 -0.000000114 -0.000002221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089958 RMS 0.000026113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058293 RMS 0.000014385 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= -5.34D-07 DEPred=-6.28D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 6.38D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00261 0.00375 0.00576 0.00658 0.00910 Eigenvalues --- 0.01008 0.01184 0.01319 0.01513 0.01672 Eigenvalues --- 0.01696 0.01708 0.01796 0.01874 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02188 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02260 0.02395 0.02440 0.02502 0.02551 Eigenvalues --- 0.02597 0.02723 0.03977 0.04885 0.05107 Eigenvalues --- 0.05469 0.05642 0.05682 0.05912 0.06237 Eigenvalues --- 0.06447 0.07516 0.08433 0.09177 0.12672 Eigenvalues --- 0.14700 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16053 0.16079 0.16204 0.16867 Eigenvalues --- 0.17281 0.18752 0.20209 0.21972 0.22334 Eigenvalues --- 0.22524 0.22841 0.23353 0.23639 0.24119 Eigenvalues --- 0.24152 0.24521 0.24844 0.24981 0.24996 Eigenvalues --- 0.25019 0.25152 0.25243 0.25868 0.27257 Eigenvalues --- 0.27410 0.28272 0.28950 0.29378 0.29583 Eigenvalues --- 0.30650 0.32324 0.33036 0.34194 0.34405 Eigenvalues --- 0.34452 0.34491 0.34563 0.34832 0.35315 Eigenvalues --- 0.35339 0.35353 0.35387 0.35437 0.35478 Eigenvalues --- 0.35556 0.35777 0.35886 0.35891 0.36063 Eigenvalues --- 0.36657 0.39737 0.41135 0.41541 0.42239 Eigenvalues --- 0.42843 0.43295 0.44600 0.45400 0.45903 Eigenvalues --- 0.46548 0.47072 0.47361 0.47570 0.47646 Eigenvalues --- 0.47697 0.47978 0.48781 0.49459 0.52006 Eigenvalues --- 0.52693 0.53107 0.55204 0.56334 0.60314 Eigenvalues --- 0.62335 0.65181 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.90451588D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16169 0.02233 0.10561 -0.19011 -0.06812 RFO-DIIS coefs: -0.02130 0.00134 -0.00163 -0.00981 Iteration 1 RMS(Cart)= 0.00205084 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30521 0.00004 -0.00010 0.00015 0.00005 3.30525 R2 3.23630 -0.00002 0.00007 -0.00010 -0.00003 3.23627 R3 2.55779 0.00001 -0.00002 0.00001 -0.00002 2.55777 R4 2.53748 -0.00003 0.00001 -0.00004 -0.00002 2.53746 R5 2.66308 -0.00002 0.00002 -0.00005 -0.00003 2.66305 R6 1.84560 0.00000 0.00004 -0.00001 0.00003 1.84563 R7 2.55284 -0.00005 0.00009 -0.00017 -0.00008 2.55277 R8 2.73025 0.00002 0.00001 0.00005 0.00006 2.73031 R9 2.53364 0.00004 -0.00007 0.00010 0.00003 2.53367 R10 2.45212 0.00000 -0.00001 0.00002 0.00001 2.45213 R11 2.59980 0.00003 -0.00006 0.00009 0.00003 2.59983 R12 2.50112 0.00001 -0.00001 0.00002 0.00001 2.50113 R13 2.50222 -0.00000 0.00004 -0.00003 0.00000 2.50222 R14 2.55791 0.00001 -0.00005 0.00005 -0.00000 2.55791 R15 2.19871 0.00006 -0.00003 0.00006 0.00003 2.19874 R16 2.94133 0.00001 -0.00006 0.00005 -0.00001 2.94132 R17 2.92864 0.00004 -0.00008 0.00019 0.00011 2.92875 R18 2.89454 0.00003 -0.00010 0.00019 0.00010 2.89463 R19 2.89076 -0.00000 0.00005 -0.00004 0.00001 2.89077 R20 2.83997 -0.00002 0.00008 -0.00010 -0.00002 2.83995 R21 2.06892 -0.00002 0.00006 -0.00011 -0.00005 2.06888 R22 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R23 2.05754 -0.00001 0.00002 -0.00003 -0.00001 2.05753 R24 2.63698 -0.00002 0.00001 0.00000 0.00002 2.63700 R25 2.63772 0.00005 -0.00008 0.00013 0.00005 2.63777 R26 2.06166 0.00001 -0.00004 0.00005 0.00001 2.06167 R27 2.06587 -0.00001 0.00001 -0.00004 -0.00003 2.06583 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06563 R29 2.61885 -0.00001 -0.00001 -0.00003 -0.00004 2.61881 R30 2.63058 -0.00002 0.00004 -0.00006 -0.00001 2.63057 R31 2.04912 -0.00000 0.00001 -0.00002 -0.00001 2.04911 R32 2.59529 0.00000 0.00000 0.00001 0.00001 2.59530 R33 2.77360 0.00001 0.00003 0.00002 0.00004 2.77365 R34 2.62423 0.00002 0.00002 0.00003 0.00005 2.62428 R35 2.04818 0.00001 -0.00000 0.00002 0.00002 2.04819 R36 2.62255 0.00003 -0.00004 0.00006 0.00002 2.62257 R37 2.04959 0.00001 -0.00001 0.00003 0.00002 2.04961 R38 2.04239 -0.00001 0.00003 -0.00006 -0.00003 2.04236 R39 2.04316 0.00000 -0.00000 0.00001 0.00001 2.04317 R40 2.65237 0.00003 -0.00003 0.00009 0.00006 2.65243 R41 2.65236 0.00004 -0.00001 0.00011 0.00010 2.65246 R42 2.04322 -0.00001 0.00003 -0.00005 -0.00002 2.04320 R43 2.61865 0.00000 -0.00004 0.00001 -0.00002 2.61863 R44 2.05097 -0.00002 0.00003 -0.00007 -0.00004 2.05093 R45 2.61978 -0.00002 0.00001 -0.00005 -0.00005 2.61974 R46 2.04986 -0.00001 0.00001 -0.00004 -0.00004 2.04982 R47 2.65193 0.00003 -0.00000 0.00007 0.00007 2.65200 R48 2.05080 -0.00000 0.00001 -0.00001 0.00000 2.05080 R49 2.65017 0.00003 -0.00004 0.00007 0.00004 2.65020 R50 2.05100 -0.00000 0.00001 -0.00000 0.00001 2.05101 R51 2.69968 -0.00004 0.00004 -0.00012 -0.00008 2.69960 A1 1.56214 -0.00001 0.00006 -0.00008 -0.00002 1.56212 A2 1.85974 -0.00000 0.00007 -0.00015 -0.00008 1.85967 A3 2.09156 0.00002 0.00013 0.00003 0.00016 2.09172 A4 1.91267 -0.00002 -0.00002 0.00001 -0.00001 1.91266 A5 2.26687 0.00000 -0.00004 0.00009 0.00005 2.26691 A6 1.95534 -0.00002 0.00009 -0.00010 -0.00002 1.95532 A7 1.79113 -0.00000 0.00019 -0.00023 -0.00004 1.79108 A8 1.79080 -0.00006 0.00031 -0.00043 -0.00013 1.79067 A9 1.87899 0.00000 -0.00008 -0.00003 -0.00011 1.87888 A10 1.90069 0.00002 0.00006 0.00013 0.00018 1.90087 A11 1.93585 0.00000 0.00007 0.00008 0.00015 1.93601 A12 1.92278 -0.00002 0.00013 -0.00016 -0.00003 1.92275 A13 1.90982 -0.00001 0.00007 -0.00018 -0.00010 1.90971 A14 1.91545 0.00001 -0.00024 0.00016 -0.00009 1.91536 A15 1.94107 0.00001 0.00002 -0.00000 0.00002 1.94109 A16 1.94627 -0.00001 0.00008 -0.00011 -0.00003 1.94624 A17 1.85782 -0.00001 0.00007 -0.00005 0.00002 1.85785 A18 1.92590 0.00000 0.00003 0.00000 0.00003 1.92593 A19 1.90681 -0.00000 -0.00008 0.00004 -0.00004 1.90677 A20 1.88349 0.00001 -0.00012 0.00013 0.00000 1.88349 A21 1.91736 0.00004 -0.00003 0.00022 0.00019 1.91756 A22 1.90176 -0.00001 0.00008 -0.00006 0.00002 1.90178 A23 1.88252 -0.00002 -0.00011 -0.00003 -0.00014 1.88238 A24 1.89978 -0.00000 0.00013 0.00001 0.00014 1.89992 A25 1.95500 -0.00001 -0.00018 0.00005 -0.00013 1.95486 A26 1.90678 -0.00000 0.00012 -0.00020 -0.00008 1.90670 A27 2.14220 0.00000 -0.00018 0.00013 -0.00005 2.14215 A28 2.10624 0.00001 0.00010 -0.00003 0.00007 2.10631 A29 2.03468 -0.00001 0.00008 -0.00010 -0.00001 2.03467 A30 1.92315 0.00002 -0.00009 0.00022 0.00013 1.92328 A31 1.92859 -0.00001 0.00003 -0.00008 -0.00006 1.92853 A32 1.92283 -0.00002 0.00005 -0.00014 -0.00009 1.92274 A33 1.89845 -0.00000 0.00002 -0.00001 0.00001 1.89846 A34 1.89642 -0.00000 -0.00002 0.00003 0.00001 1.89643 A35 1.89371 0.00001 0.00001 -0.00001 -0.00000 1.89371 A36 1.98368 0.00001 -0.00007 0.00008 0.00001 1.98369 A37 2.12123 -0.00003 0.00016 -0.00018 -0.00002 2.12121 A38 2.17823 0.00003 -0.00009 0.00010 0.00000 2.17824 A39 2.08190 -0.00001 -0.00003 0.00004 0.00000 2.08190 A40 2.04599 -0.00001 0.00010 -0.00011 -0.00001 2.04598 A41 2.15526 0.00002 -0.00007 0.00008 0.00001 2.15527 A42 2.13211 0.00000 -0.00003 0.00005 0.00001 2.13213 A43 2.05810 0.00000 -0.00002 0.00005 0.00003 2.05813 A44 2.09295 -0.00001 0.00005 -0.00010 -0.00005 2.09291 A45 2.00223 0.00000 -0.00001 0.00000 -0.00001 2.00222 A46 2.07481 0.00001 -0.00001 0.00006 0.00004 2.07485 A47 2.20606 -0.00001 0.00003 -0.00006 -0.00003 2.20602 A48 2.04854 -0.00000 0.00001 -0.00001 0.00000 2.04855 A49 2.11123 0.00000 0.00000 0.00003 0.00003 2.11126 A50 2.12341 -0.00000 -0.00001 -0.00002 -0.00003 2.12337 A51 2.06625 -0.00000 -0.00001 -0.00000 -0.00001 2.06624 A52 2.12224 0.00000 -0.00000 0.00001 0.00000 2.12224 A53 2.09470 -0.00000 0.00001 -0.00001 0.00001 2.09471 A54 1.92657 0.00004 -0.00017 0.00025 0.00008 1.92665 A55 2.14155 -0.00003 0.00016 -0.00021 -0.00005 2.14150 A56 2.21502 -0.00000 0.00001 -0.00003 -0.00003 2.21499 A57 1.92137 0.00002 -0.00007 0.00010 0.00003 1.92140 A58 2.10911 -0.00002 0.00004 -0.00012 -0.00008 2.10903 A59 2.25263 0.00000 0.00003 0.00002 0.00005 2.25268 A60 2.06866 0.00001 -0.00004 0.00004 -0.00000 2.06866 A61 2.08502 -0.00000 0.00002 -0.00002 0.00000 2.08502 A62 2.12950 -0.00001 0.00002 -0.00002 -0.00000 2.12950 A63 2.12449 -0.00001 0.00002 -0.00007 -0.00005 2.12444 A64 2.08284 0.00000 -0.00000 0.00003 0.00003 2.08287 A65 2.07585 0.00001 -0.00002 0.00004 0.00002 2.07587 A66 2.00339 0.00004 -0.00030 0.00041 0.00011 2.00350 A67 2.12254 -0.00002 0.00014 -0.00023 -0.00009 2.12245 A68 2.15723 -0.00002 0.00016 -0.00018 -0.00002 2.15722 A69 2.10805 -0.00001 0.00001 -0.00002 -0.00001 2.10804 A70 2.09958 0.00001 -0.00001 0.00007 0.00006 2.09964 A71 2.07548 -0.00000 -0.00000 -0.00005 -0.00005 2.07543 A72 2.10853 0.00000 -0.00002 0.00003 0.00001 2.10854 A73 2.07381 0.00000 -0.00002 0.00004 0.00001 2.07383 A74 2.10084 -0.00001 0.00004 -0.00007 -0.00003 2.10081 A75 2.08938 -0.00002 0.00005 -0.00010 -0.00005 2.08933 A76 2.10127 0.00000 0.00001 -0.00002 -0.00002 2.10125 A77 2.09252 0.00002 -0.00005 0.00012 0.00007 2.09259 A78 2.08880 -0.00002 0.00006 -0.00012 -0.00006 2.08874 A79 2.10230 0.00000 -0.00002 0.00001 -0.00001 2.10229 A80 2.09208 0.00002 -0.00004 0.00011 0.00007 2.09215 A81 2.09574 0.00003 -0.00008 0.00017 0.00009 2.09583 A82 2.09331 -0.00002 0.00005 -0.00009 -0.00004 2.09327 A83 2.09413 -0.00001 0.00003 -0.00008 -0.00004 2.09409 A84 3.14177 -0.00001 0.00025 -0.00046 -0.00020 3.14157 A85 3.14121 0.00000 0.00002 0.00016 0.00017 3.14138 D1 0.00515 -0.00000 0.00011 -0.00019 -0.00008 0.00506 D2 -3.12639 -0.00000 -0.00001 -0.00016 -0.00017 -3.12657 D3 -0.00434 -0.00000 0.00004 -0.00004 0.00001 -0.00433 D4 3.12557 0.00000 0.00005 0.00018 0.00023 3.12580 D5 -2.85306 -0.00000 -0.00091 0.00016 -0.00075 -2.85381 D6 -0.76853 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0.00025 0.00026 -0.00191 D25 3.13228 0.00001 0.00003 0.00024 0.00027 3.13255 D26 0.01798 -0.00001 -0.00005 -0.00036 -0.00041 0.01757 D27 -3.13328 0.00000 -0.00009 0.00004 -0.00005 -3.13333 D28 -0.00977 0.00000 0.00003 0.00006 0.00009 -0.00968 D29 3.13913 0.00000 -0.00000 0.00008 0.00008 3.13921 D30 -0.93727 0.00001 0.00001 0.00020 0.00021 -0.93706 D31 1.22058 0.00001 0.00012 0.00011 0.00023 1.22081 D32 -3.01257 0.00001 0.00006 0.00018 0.00024 -3.01233 D33 -3.00768 -0.00000 -0.00008 0.00016 0.00007 -3.00760 D34 -0.84983 -0.00000 0.00003 0.00007 0.00010 -0.84973 D35 1.20021 -0.00001 -0.00003 0.00014 0.00010 1.20031 D36 1.16816 0.00001 0.00009 0.00018 0.00027 1.16843 D37 -2.95718 0.00001 0.00020 0.00009 0.00029 -2.95688 D38 -0.90714 0.00001 0.00014 0.00016 0.00030 -0.90684 D39 1.23629 0.00001 -0.00015 0.00013 -0.00003 1.23627 D40 -0.84472 -0.00000 -0.00031 0.00006 -0.00025 -0.84496 D41 -2.95511 0.00001 -0.00043 0.00027 -0.00016 -2.95527 D42 -2.98983 0.00001 -0.00014 0.00007 -0.00007 -2.98990 D43 1.21235 0.00000 -0.00029 0.00000 -0.00029 1.21206 D44 -0.89804 0.00001 -0.00042 0.00021 -0.00021 -0.89825 D45 -0.88586 -0.00001 -0.00012 -0.00016 -0.00028 -0.88614 D46 -2.96687 -0.00002 -0.00028 -0.00022 -0.00050 -2.96737 D47 1.20592 -0.00001 -0.00040 -0.00001 -0.00041 1.20551 D48 -3.05689 -0.00001 -0.00038 -0.00012 -0.00051 -3.05740 D49 0.07329 -0.00001 -0.00044 -0.00009 -0.00053 0.07276 D50 1.15586 -0.00001 -0.00038 -0.00002 -0.00040 1.15546 D51 -1.99715 -0.00001 -0.00043 0.00001 -0.00043 -1.99757 D52 -0.95594 0.00002 -0.00043 0.00019 -0.00024 -0.95618 D53 2.17424 0.00002 -0.00048 0.00022 -0.00026 2.17397 D54 1.11555 -0.00000 -0.00017 0.00020 0.00004 1.11559 D55 -0.98295 -0.00000 -0.00015 0.00013 -0.00002 -0.98297 D56 -3.07535 0.00000 -0.00021 0.00029 0.00008 -3.07527 D57 -1.05386 0.00001 -0.00030 0.00035 0.00005 -1.05382 D58 3.13083 0.00000 -0.00029 0.00028 -0.00001 3.13081 D59 1.03843 0.00001 -0.00035 0.00043 0.00009 1.03851 D60 -3.12194 -0.00000 -0.00012 0.00017 0.00005 -3.12189 D61 1.06275 -0.00001 -0.00011 0.00010 -0.00001 1.06274 D62 -1.02965 0.00000 -0.00017 0.00026 0.00009 -1.02956 D63 1.87957 -0.00001 -0.00129 -0.00001 -0.00130 1.87827 D64 -1.25081 -0.00001 -0.00143 0.00002 -0.00140 -1.25222 D65 -2.23720 -0.00000 -0.00119 -0.00009 -0.00128 -2.23848 D66 0.91561 -0.00000 -0.00132 -0.00006 -0.00138 0.91423 D67 -0.15491 0.00000 -0.00135 0.00004 -0.00131 -0.15623 D68 2.99789 -0.00000 -0.00148 0.00007 -0.00142 2.99648 D69 -0.00730 -0.00000 -0.00021 0.00009 -0.00013 -0.00743 D70 3.12616 0.00000 -0.00006 -0.00003 -0.00009 3.12607 D71 -3.13792 -0.00000 -0.00016 0.00006 -0.00010 -3.13802 D72 -0.00446 -0.00000 -0.00001 -0.00006 -0.00007 -0.00452 D73 -3.12843 0.00000 0.00002 0.00011 0.00013 -3.12830 D74 0.01978 -0.00000 0.00005 0.00004 0.00010 0.01987 D75 0.00243 0.00000 -0.00004 0.00014 0.00010 0.00254 D76 -3.13255 0.00000 0.00000 0.00007 0.00007 -3.13248 D77 3.13657 0.00000 0.00017 -0.00014 0.00003 3.13660 D78 -0.00264 0.00000 0.00012 -0.00011 0.00001 -0.00263 D79 0.00296 -0.00000 0.00003 -0.00003 -0.00001 0.00295 D80 -3.13626 -0.00000 -0.00003 0.00000 -0.00002 -3.13628 D81 0.00091 -0.00000 0.00006 -0.00013 -0.00007 0.00084 D82 -3.14087 0.00000 -0.00003 0.00002 -0.00001 -3.14087 D83 3.13576 -0.00000 0.00003 -0.00006 -0.00004 3.13572 D84 -0.00601 0.00000 -0.00007 0.00009 0.00002 -0.00599 D85 0.00295 0.00000 -0.00018 0.00024 0.00006 0.00301 D86 -3.12572 -0.00000 -0.00018 0.00000 -0.00018 -3.12590 D87 3.13014 0.00000 0.00012 0.00002 0.00013 3.13028 D88 0.00147 -0.00000 0.00012 -0.00023 -0.00011 0.00136 D89 -2.96220 -0.00001 -0.00092 -0.00058 -0.00150 -2.96370 D90 0.18159 -0.00001 -0.00078 -0.00082 -0.00161 0.17998 D91 0.19434 -0.00001 -0.00123 -0.00034 -0.00157 0.19276 D92 -2.94506 -0.00001 -0.00109 -0.00059 -0.00168 -2.94674 D93 -3.14076 -0.00000 0.00009 -0.00014 -0.00005 -3.14081 D94 0.00070 0.00000 0.00000 0.00005 0.00005 0.00075 D95 -0.00156 -0.00000 0.00014 -0.00017 -0.00003 -0.00159 D96 3.13990 0.00000 0.00006 0.00001 0.00007 3.13996 D97 3.13891 0.00000 -0.00013 0.00022 0.00009 3.13899 D98 -0.00255 0.00000 -0.00005 0.00003 -0.00001 -0.00256 D99 -0.00251 0.00000 -0.00004 0.00007 0.00003 -0.00248 D100 3.13922 -0.00000 0.00004 -0.00011 -0.00007 3.13915 D101 -3.13132 -0.00000 0.00003 -0.00020 -0.00017 -3.13148 D102 0.02320 -0.00000 -0.00002 -0.00024 -0.00026 0.02294 D103 0.00809 0.00000 -0.00011 0.00005 -0.00006 0.00803 D104 -3.12058 -0.00000 -0.00015 0.00000 -0.00015 -3.12073 D105 3.13311 0.00000 -0.00004 0.00019 0.00015 3.13326 D106 -0.00487 0.00000 -0.00005 0.00020 0.00015 -0.00472 D107 -0.00635 -0.00000 0.00009 -0.00005 0.00004 -0.00631 D108 3.13886 -0.00000 0.00008 -0.00004 0.00004 3.13890 D109 -0.00440 0.00000 0.00006 -0.00002 0.00004 -0.00436 D110 -3.13958 0.00000 -0.00001 0.00001 -0.00001 -3.13959 D111 3.12444 0.00000 0.00011 0.00002 0.00013 3.12457 D112 -0.01074 0.00000 0.00003 0.00005 0.00009 -0.01066 D113 0.00095 0.00000 -0.00002 0.00002 -0.00000 0.00095 D114 -3.13830 -0.00000 0.00000 -0.00002 -0.00001 -3.13831 D115 3.13888 0.00000 -0.00002 0.00001 -0.00001 3.13887 D116 -0.00038 -0.00000 0.00001 -0.00003 -0.00002 -0.00039 D117 -0.00113 -0.00000 0.00001 -0.00001 0.00000 -0.00113 D118 -3.13990 0.00000 -0.00003 0.00002 -0.00000 -3.13991 D119 3.13409 -0.00000 0.00008 -0.00004 0.00004 3.13413 D120 -0.00469 0.00000 0.00005 -0.00000 0.00004 -0.00464 D121 0.00284 -0.00000 -0.00002 0.00001 -0.00002 0.00283 D122 -3.14157 -0.00000 0.00001 -0.00002 -0.00001 -3.14158 D123 -3.14108 0.00000 -0.00005 0.00004 -0.00001 -3.14108 D124 -0.00230 0.00000 -0.00002 0.00001 -0.00000 -0.00231 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.011459 0.000006 NO RMS Displacement 0.002051 0.000004 NO Predicted change in Energy=-1.905531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762022 -1.630169 2.628095 2 9 0 -3.562759 -1.018766 1.751242 3 9 0 -6.953219 -0.906972 -1.481559 4 8 0 -0.769546 0.275811 -1.202859 5 7 0 -2.139568 1.986589 0.763980 6 7 0 1.556583 -1.068332 0.257979 7 7 0 -1.855885 2.696962 -0.349453 8 7 0 -3.728137 3.485413 0.630060 9 7 0 8.614189 0.926445 -1.746475 10 6 0 -1.497893 -0.215943 -0.101223 11 6 0 -0.872874 -1.582022 0.305975 12 6 0 -1.382597 0.794213 1.068500 13 6 0 -2.971624 -0.418802 -0.466321 14 6 0 -0.801950 -2.536120 -0.887649 15 6 0 0.489522 -1.404988 0.915126 16 6 0 -3.934301 -0.803974 0.467568 17 6 0 -3.417423 -0.208247 -1.772202 18 6 0 2.656182 -0.963513 1.078124 19 6 0 -5.274349 -0.974669 0.158355 20 6 0 -4.751913 -0.368378 -2.134508 21 6 0 -3.262274 2.458780 1.324526 22 6 0 2.412210 -1.231416 2.402835 23 6 0 -5.659978 -0.749159 -1.156540 24 6 0 3.943392 -0.572120 0.491445 25 6 0 -2.837415 3.584170 -0.384366 26 6 0 5.140487 -0.649148 1.220234 27 6 0 3.982676 -0.105705 -0.831833 28 6 0 6.343447 -0.263223 0.650883 29 6 0 5.180271 0.281360 -1.413027 30 6 0 6.368294 0.205601 -0.671634 31 6 0 7.606072 0.602777 -1.264056 32 1 0 -1.530695 -2.008352 1.070242 33 1 0 -0.332194 1.064336 1.199530 34 1 0 -1.766719 0.384076 2.001086 35 1 0 -0.133728 -2.135134 -1.651159 36 1 0 -1.793715 -2.675222 -1.325966 37 1 0 -0.423748 -3.510906 -0.568923 38 1 0 -0.985822 1.225265 -1.277935 39 1 0 -2.685935 0.083352 -2.517651 40 1 0 -5.988673 -1.270471 0.917954 41 1 0 -5.088186 -0.202944 -3.152310 42 1 0 -3.688502 2.036220 2.223325 43 1 0 3.095553 -1.205859 3.240321 44 1 0 -2.901990 4.327271 -1.167093 45 1 0 5.138461 -1.024779 2.238459 46 1 0 3.056790 -0.049344 -1.394129 47 1 0 7.265556 -0.327156 1.219536 48 1 0 5.203502 0.644013 -2.435731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454932 0.000000 3 F 8.771386 4.686013 0.000000 4 O 4.544740 4.266695 6.301941 0.000000 5 N 4.997508 3.468763 6.048667 2.944856 0.000000 6 N 2.562116 5.332913 8.687276 3.058045 4.821837 7 N 5.868841 4.597061 6.344510 2.787545 1.350866 8 N 7.093860 4.644570 5.844069 4.734385 2.188141 9 N 9.345034 12.817798 15.677238 9.421959 11.093673 10 C 3.815289 2.887876 5.669518 1.409224 2.451829 11 C 2.840324 3.105083 6.373505 2.395579 3.814350 12 C 3.592959 2.916528 6.358353 2.409075 1.444818 13 C 4.998293 2.372126 4.137888 2.423659 2.826988 14 C 3.953126 4.109523 6.391007 2.829728 4.997198 15 C 1.749065 4.155628 7.834954 2.982649 4.293920 16 C 5.235066 1.353513 3.594937 3.737905 3.331091 17 C 6.233157 3.618387 3.615874 2.751313 3.589211 18 C 2.536668 6.255508 9.944635 4.298188 5.639239 19 C 6.554928 2.338541 2.347872 4.869277 4.354616 20 C 7.394457 4.115355 2.358426 4.140314 4.557571 21 C 5.883345 3.516491 5.729352 4.167340 1.340763 22 C 1.712561 6.014154 10.144212 5.039477 5.810343 23 C 7.506112 3.595304 1.342764 4.996903 4.854482 24 C 3.975658 7.624230 11.078854 5.079511 6.604821 25 C 7.015711 5.125814 6.189834 3.986384 2.087571 26 C 4.702704 8.727261 12.394510 6.454101 7.755932 27 C 4.966659 8.027425 10.984442 4.781927 6.663796 28 C 6.077023 9.995727 13.481952 7.370317 8.777014 29 C 6.285343 9.388478 12.191736 5.953531 7.824782 30 C 6.759331 10.295399 13.392405 7.157925 8.810030 31 C 8.183881 11.681790 14.638976 8.382221 10.050143 32 H 2.797585 2.360577 6.093315 3.311153 4.052663 33 H 3.240133 3.883330 7.410281 2.566032 2.075296 34 H 3.293152 2.292629 6.379295 3.357281 2.058518 35 H 4.401065 4.957909 6.931277 2.533355 5.181205 36 H 4.822709 3.916960 5.456318 3.126127 5.120543 37 H 3.894117 4.631125 7.088538 3.854955 5.911270 38 H 5.144466 4.566421 6.340168 0.976666 2.465798 39 H 6.426761 4.495212 4.501549 2.332009 3.832744 40 H 6.973224 2.577360 2.611540 5.841928 5.044577 41 H 8.347154 5.199742 2.601041 4.762376 5.368960 42 H 5.780434 3.093803 5.748645 4.833020 2.128697 43 H 2.449536 6.825356 11.106904 6.072576 6.612903 44 H 7.957357 6.126452 6.626360 4.578529 3.128758 45 H 4.435260 8.714852 12.651527 6.959795 8.013247 46 H 4.893184 7.392670 10.047062 3.844887 5.983694 47 H 6.780696 10.863400 14.484670 8.413943 9.696253 48 H 7.109218 9.856111 12.292350 6.110061 8.121659 6 7 8 9 10 6 N 0.000000 7 N 5.117749 0.000000 8 N 6.985936 2.255311 0.000000 9 N 7.603076 10.710222 12.826895 0.000000 10 C 3.191460 2.945300 4.382784 10.308545 0.000000 11 C 2.483635 4.439099 5.825501 10.025433 1.556481 12 C 3.572786 2.419721 3.596713 10.386400 1.549825 13 C 4.631540 3.311573 4.125198 11.733692 1.531774 14 C 3.004919 5.365219 6.864756 10.069290 2.546767 15 C 1.297613 4.891430 6.464204 8.861710 2.529152 16 C 5.501238 4.152576 4.297412 12.859274 2.570095 17 C 5.440783 3.592054 4.417073 12.085027 2.544961 18 C 1.375770 5.982960 7.794437 6.859165 4.382472 19 C 6.832301 5.042284 4.744007 14.146876 3.860656 20 C 6.783145 4.579269 4.852078 13.434278 3.840070 21 C 6.066253 2.199287 1.324117 12.362421 3.507127 22 C 2.314974 6.420583 7.943240 7.767733 4.752936 23 C 7.360807 5.195985 4.985534 14.384280 4.326773 24 C 2.448998 6.710113 8.679582 5.391690 5.485043 25 C 6.431610 1.323540 1.353587 11.834613 4.039226 26 C 3.734437 7.912623 9.802826 4.832231 6.782478 27 C 2.828474 6.494338 8.630753 4.832475 5.530152 28 C 4.869973 8.774532 10.746604 3.509829 7.877468 29 C 4.212487 7.514907 9.685035 3.509859 6.823930 30 C 5.063561 8.599291 10.695303 2.592092 7.898099 31 C 6.457981 9.734000 11.847428 1.163524 9.214373 32 H 3.327867 4.925572 5.933293 10.930032 2.141527 33 H 3.000379 2.717802 4.209315 9.419964 2.165624 34 H 4.023959 3.298852 3.917291 11.049960 2.202724 35 H 2.764060 5.292391 7.050835 9.268678 2.818961 36 H 4.039241 5.460568 6.746959 11.021492 2.763252 37 H 3.251407 6.374701 7.829753 10.137110 3.497044 38 H 3.752791 1.945502 4.033486 9.616081 1.929754 39 H 5.198986 3.495857 4.750609 11.357742 2.709270 40 H 7.576762 5.867434 5.273646 15.005639 4.724178 41 H 7.518771 5.168484 5.455276 13.820527 4.711635 42 H 6.404042 3.227112 2.154118 12.974865 3.908264 43 H 3.358826 7.255014 8.682410 7.737583 5.765900 44 H 7.142985 2.102565 2.149652 12.021800 4.873229 45 H 4.093171 8.334838 10.076971 5.636281 7.083044 46 H 2.453246 5.724327 7.913727 5.653406 4.737562 47 H 5.836635 9.736925 11.650942 3.491067 8.863116 48 H 4.846464 7.642127 9.861379 3.491077 7.148297 11 12 13 14 15 11 C 0.000000 12 C 2.547107 0.000000 13 C 2.520769 2.520334 0.000000 14 C 1.529729 3.905737 3.060725 0.000000 15 C 1.502839 2.892203 3.854930 2.489448 0.000000 16 C 3.162879 3.070262 1.395440 3.827344 4.486840 17 C 3.561013 3.635249 1.395850 3.611389 4.890618 18 C 3.665106 4.404706 5.861248 4.277386 2.217180 19 C 4.445633 4.370702 2.449847 4.851249 5.829244 20 C 4.740869 4.791990 2.440251 4.675038 6.152030 21 C 4.803619 2.523790 3.401777 5.991322 5.401137 22 C 3.912994 4.503797 6.154516 4.781251 2.437240 23 C 5.074345 5.062488 2.795136 5.183239 6.522136 24 C 4.924502 5.528654 6.982712 5.317655 3.578043 25 C 5.570057 3.465715 4.006060 6.469495 6.135869 26 C 6.153587 6.682585 8.288780 6.581518 4.721850 27 C 5.201008 5.762575 6.970934 5.366812 4.116081 28 C 7.343941 7.809246 9.383117 7.654399 5.970083 29 C 6.562601 7.035072 8.236497 6.633339 5.501563 30 C 7.522356 7.965604 9.363018 7.679589 6.298553 31 C 8.895554 9.288361 10.656813 8.982716 7.708777 32 H 1.094802 2.806476 2.638934 2.154749 2.114092 33 H 2.844994 1.092466 3.455626 4.188111 2.617951 34 H 2.745524 1.088797 2.860857 4.219373 3.077447 35 H 2.163942 4.187755 3.521830 1.090989 2.739958 36 H 2.169393 4.235500 2.686613 1.093192 3.442260 37 H 2.165122 4.704741 4.007906 1.093083 2.733377 38 H 3.225274 2.418469 2.702792 3.786047 3.728859 39 H 3.746135 3.881300 2.131134 3.614961 4.907406 40 H 5.161685 5.049903 3.426973 5.635971 6.479592 41 H 5.624096 5.704467 3.426509 5.379984 7.007122 42 H 4.969474 2.862412 3.711501 6.238320 5.568589 43 H 4.949777 5.363853 7.153272 5.830974 3.498226 44 H 6.419268 4.448476 4.798035 7.182924 6.978308 45 H 6.338861 6.870352 8.570678 6.880783 4.848547 46 H 4.547715 5.146288 6.110573 4.618489 3.709621 47 H 8.285127 8.721860 10.375470 8.625798 6.867972 48 H 7.028124 7.461830 8.475898 6.969595 6.135818 16 17 18 19 20 16 C 0.000000 17 C 2.374579 0.000000 18 C 6.620627 6.751554 0.000000 19 C 1.385814 2.786149 7.983698 0.000000 20 C 2.762071 1.392038 8.096609 2.428528 0.000000 21 C 3.439704 4.089845 6.841120 4.146923 4.709221 22 C 6.648772 7.243096 1.373373 8.011667 8.523907 23 C 2.370379 2.387609 8.613837 1.388709 1.387803 24 C 7.881140 7.709611 1.467750 9.232537 9.085454 25 C 4.602691 4.079820 7.280104 5.197712 4.727679 26 C 9.107263 9.076723 2.508145 10.473890 10.449532 27 C 8.053232 7.460313 2.478579 9.350298 8.835101 28 C 10.293595 10.057283 3.777414 11.649975 11.440126 29 C 9.369633 8.619111 3.758533 10.646405 9.979529 30 C 10.414437 9.856105 4.267114 11.731712 11.230694 31 C 11.754050 11.064964 5.695655 13.054380 12.426610 32 H 2.755188 3.857410 4.315286 3.989359 4.830754 33 H 4.123291 4.468703 3.613490 5.446695 5.718602 34 H 2.908874 4.160935 4.714861 4.188713 5.155649 35 H 4.550312 3.809225 4.074958 5.571984 4.968167 36 H 3.361613 2.986892 5.339586 4.148482 3.837474 37 H 4.552557 4.617091 4.322955 5.521754 5.573110 38 H 3.982226 2.865649 4.858596 5.029325 4.178141 39 H 3.355190 1.084343 6.524089 3.870440 2.149215 40 H 2.154278 3.869959 8.651786 1.083858 3.414802 41 H 3.846584 2.167066 8.857216 3.404514 1.084605 42 H 3.348104 4.590791 7.110901 3.980510 5.089563 43 H 7.567596 8.278858 2.219656 8.922289 9.548450 44 H 5.483381 4.604645 7.995416 5.957807 5.138797 45 H 9.246611 9.484476 2.740773 10.618661 10.833891 46 H 7.273976 6.487189 2.666125 8.524923 7.850209 47 H 11.235195 11.094625 4.655242 12.601373 12.476814 48 H 9.696662 8.688324 4.628192 10.914888 10.011292 21 22 23 24 25 21 C 0.000000 22 C 6.854200 0.000000 23 C 4.711215 8.835267 0.000000 24 C 7.861424 2.536258 9.745353 0.000000 25 C 2.089813 7.649635 5.228849 8.001320 0.000000 26 C 8.959714 3.030029 11.059344 1.403604 9.172930 27 C 7.982215 3.767847 9.669552 1.403620 7.767177 28 C 10.006645 4.411503 12.148461 2.425098 10.008116 29 C 9.138486 4.950905 10.892142 2.425967 8.732124 30 C 10.090060 5.212292 12.075845 2.799599 9.810318 31 C 11.325478 6.617141 13.335193 4.228167 10.896283 32 H 4.797738 4.233903 4.857479 5.688884 5.924501 33 H 3.247378 3.774941 6.101239 4.632495 3.890298 34 H 2.645527 4.498296 5.139289 5.983201 4.132478 35 H 6.304486 4.871692 5.718829 4.863813 6.451754 36 H 5.961522 5.803304 4.322778 6.374983 6.415288 37 H 6.876011 4.697880 5.949004 5.369614 7.496663 38 H 3.671048 5.579424 5.075512 5.537006 3.129105 39 H 4.553806 7.206308 3.375001 7.309738 4.102387 40 H 4.637442 8.531192 2.164101 9.965717 5.932454 41 H 5.519129 9.390066 2.146717 9.745904 5.202857 42 H 1.080772 6.923031 4.802973 8.249161 3.149690 43 H 7.584314 1.081200 9.808175 2.945637 8.442917 44 H 3.135160 8.478450 5.777262 8.579862 1.081217 45 H 9.140175 2.739007 11.322909 2.164520 9.577902 46 H 7.322044 4.028612 8.748041 2.148196 6.997407 47 H 10.890715 5.076697 13.148888 3.409824 10.951758 48 H 9.439400 5.892391 11.026897 3.411043 8.803918 26 27 28 29 30 26 C 0.000000 27 C 2.418023 0.000000 28 C 1.385717 2.792221 0.000000 29 C 2.793116 1.386305 2.430899 0.000000 30 C 2.411902 2.411172 1.403376 1.402427 0.000000 31 C 3.717274 3.717226 2.451768 2.451533 1.428568 32 H 6.809891 6.134755 8.076104 7.513088 8.386284 33 H 5.734692 4.910553 6.828441 6.150267 7.009653 34 H 7.027572 6.428130 8.247231 7.741279 8.564679 35 H 6.186308 4.662045 7.124412 5.842495 6.979600 36 H 7.659717 6.341394 8.714302 7.575318 8.680189 37 H 6.507799 5.575041 7.604623 6.819005 7.743049 38 H 6.876477 5.162989 7.723607 6.239384 7.449184 39 H 8.704092 6.880995 9.575461 7.945854 9.241309 40 H 11.150589 10.190497 12.376068 11.514642 12.545925 41 H 11.133014 9.363472 12.047827 10.425971 11.729093 42 H 9.282696 8.530463 10.411533 9.744626 10.624082 43 H 2.927872 4.310425 4.259409 5.311452 5.292112 44 H 9.754256 8.195261 10.481210 9.041727 10.157353 45 H 1.085304 3.406938 2.133625 3.878285 3.390423 46 H 3.396535 1.084720 3.876845 2.149162 3.398979 47 H 2.149325 3.877430 1.085237 3.413077 2.159961 48 H 3.878443 2.150577 3.413170 1.085348 2.158931 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.324564 3.300687 0.000000 34 H 9.927648 2.577962 1.778513 0.000000 35 H 8.218912 3.061636 4.289805 4.727787 0.000000 36 H 9.955155 2.501141 4.743255 4.519879 1.775669 37 H 9.048957 2.483921 4.905981 4.855863 1.774288 38 H 8.614425 4.033250 2.567286 3.474101 3.486781 39 H 10.381075 4.310775 4.507756 4.621079 3.490880 40 H 13.895587 4.521198 6.125877 4.662146 6.452005 41 H 12.859195 5.809060 6.569929 6.159077 5.525709 42 H 11.907309 4.726975 3.641088 2.544056 6.711798 43 H 6.626112 5.172564 4.589996 5.263581 5.934509 44 H 11.149019 6.857568 4.780324 5.184109 7.047004 45 H 4.583193 6.841768 5.947423 7.051434 6.645148 46 H 4.597625 5.563799 4.410506 5.914522 3.820470 47 H 2.673753 8.956716 7.724148 9.093881 8.139968 48 H 2.673362 8.042158 6.635942 8.266613 6.068380 36 37 38 39 40 36 H 0.000000 37 H 1.774343 0.000000 38 H 3.983566 4.821820 0.000000 39 H 3.134629 4.672657 2.394002 0.000000 40 H 4.960461 6.180514 6.006592 4.954220 0.000000 41 H 4.505689 6.274830 4.731010 2.501114 4.303200 42 H 6.195593 7.016116 4.496771 5.224528 4.234264 43 H 6.849449 5.675303 6.556113 8.260866 9.376606 44 H 7.091434 8.242361 3.647798 4.458872 6.723820 45 H 7.967693 6.708232 7.411785 9.223324 11.207908 46 H 5.516092 4.977702 4.240382 5.853101 9.415799 47 H 9.698628 8.512358 8.759715 10.638010 13.291178 48 H 7.823679 7.239770 6.323454 7.909758 11.839647 41 42 43 44 45 41 H 0.000000 42 H 5.989192 0.000000 43 H 10.432888 7.587408 0.000000 44 H 5.407716 4.166827 9.274231 0.000000 45 H 11.589655 9.342656 2.282540 10.241634 0.000000 46 H 8.333992 7.933128 4.776730 7.396848 4.298897 47 H 13.105091 11.250980 4.716420 11.434102 2.459556 48 H 10.351313 10.134732 6.331117 8.993044 4.963582 46 47 48 46 H 0.000000 47 H 4.962070 0.000000 48 H 2.484765 4.307692 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866163 0.0627996 0.0601842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1849649636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1307017705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000036 -0.000098 0.000037 Rot= 1.000000 0.000026 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2284 2144. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266080 A.U. after 8 cycles NFock= 8 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 0.000014001 -0.000015004 0.000040318 2 9 -0.000000261 -0.000005641 0.000016006 3 9 0.000019326 0.000003978 0.000004397 4 8 -0.000050507 0.000019094 0.000015429 5 7 0.000010653 -0.000018867 -0.000013468 6 7 -0.000024948 -0.000006318 -0.000008121 7 7 -0.000019064 -0.000033801 -0.000006040 8 7 -0.000005630 0.000018161 0.000027854 9 7 0.000020999 0.000013423 -0.000016197 10 6 0.000021131 0.000043997 -0.000037169 11 6 0.000001079 -0.000040681 0.000046213 12 6 -0.000004379 0.000007807 0.000013183 13 6 0.000003581 -0.000007984 0.000051740 14 6 0.000003096 0.000014601 0.000003318 15 6 0.000008432 0.000016626 -0.000071494 16 6 0.000007166 0.000017133 -0.000041675 17 6 -0.000017993 0.000001492 -0.000013862 18 6 0.000034667 0.000006234 0.000014406 19 6 0.000002758 -0.000002123 0.000004299 20 6 0.000032761 0.000011638 -0.000003698 21 6 -0.000022352 0.000002778 -0.000001018 22 6 -0.000017695 -0.000001635 -0.000015197 23 6 -0.000042087 -0.000011684 0.000013207 24 6 -0.000017351 0.000001853 -0.000002925 25 6 0.000024226 0.000003221 -0.000008302 26 6 -0.000011790 -0.000005049 0.000007989 27 6 0.000003640 -0.000010186 0.000005012 28 6 0.000028636 0.000006358 -0.000008136 29 6 -0.000005303 0.000008117 -0.000016860 30 6 0.000000000 0.000002939 -0.000000095 31 6 -0.000025962 -0.000019164 0.000017970 32 1 0.000001950 0.000006891 -0.000011979 33 1 0.000000659 -0.000000345 -0.000000720 34 1 0.000014644 -0.000000322 0.000006138 35 1 0.000000583 -0.000001435 -0.000006828 36 1 -0.000000012 0.000002318 -0.000000080 37 1 -0.000000627 0.000000374 0.000001833 38 1 0.000018904 -0.000012625 0.000008200 39 1 -0.000002381 0.000001593 -0.000002909 40 1 -0.000000660 -0.000000220 0.000000392 41 1 -0.000003281 0.000000875 0.000002143 42 1 0.000004217 -0.000016681 -0.000005556 43 1 -0.000003524 -0.000006356 0.000000376 44 1 0.000000130 0.000000976 0.000004598 45 1 0.000003703 0.000004573 -0.000010734 46 1 -0.000001981 0.000000635 0.000001669 47 1 -0.000003670 -0.000000548 -0.000007149 48 1 0.000000518 -0.000001017 0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071494 RMS 0.000016940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064637 RMS 0.000009712 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= -1.53D-07 DEPred=-1.91D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 6.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00575 0.00660 0.00895 Eigenvalues --- 0.01008 0.01161 0.01320 0.01515 0.01675 Eigenvalues --- 0.01705 0.01726 0.01797 0.01903 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 0.02481 0.02502 0.02547 Eigenvalues --- 0.02728 0.03015 0.03984 0.04901 0.05133 Eigenvalues --- 0.05482 0.05637 0.05680 0.05902 0.06222 Eigenvalues --- 0.06622 0.07789 0.08233 0.09206 0.12711 Eigenvalues --- 0.14729 0.15921 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16091 0.16235 0.16948 Eigenvalues --- 0.17274 0.18851 0.20401 0.21975 0.22335 Eigenvalues --- 0.22619 0.23213 0.23552 0.23655 0.24036 Eigenvalues --- 0.24189 0.24634 0.24786 0.24921 0.24996 Eigenvalues --- 0.25003 0.25162 0.25727 0.25950 0.27179 Eigenvalues --- 0.27474 0.28347 0.29288 0.29352 0.30491 Eigenvalues --- 0.32162 0.32927 0.33260 0.34218 0.34424 Eigenvalues --- 0.34452 0.34491 0.34554 0.34800 0.35282 Eigenvalues --- 0.35342 0.35350 0.35397 0.35440 0.35488 Eigenvalues --- 0.35564 0.35827 0.35888 0.35893 0.36139 Eigenvalues --- 0.36598 0.40673 0.41119 0.41540 0.42271 Eigenvalues --- 0.42847 0.43104 0.44685 0.45279 0.46082 Eigenvalues --- 0.46529 0.46861 0.47364 0.47564 0.47700 Eigenvalues --- 0.47914 0.48324 0.49181 0.49907 0.51996 Eigenvalues --- 0.52737 0.53514 0.55167 0.56220 0.60360 Eigenvalues --- 0.62385 0.65282 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=-1.59663753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15276 0.27007 -0.24521 -0.19574 -0.09451 RFO-DIIS coefs: 0.02231 0.05316 0.01145 0.00637 0.01933 Iteration 1 RMS(Cart)= 0.00076071 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00004 0.00011 0.00002 0.00013 3.30538 R2 3.23627 -0.00001 0.00007 -0.00009 -0.00003 3.23624 R3 2.55777 0.00001 0.00007 -0.00004 0.00003 2.55780 R4 2.53746 -0.00002 -0.00011 0.00005 -0.00006 2.53740 R5 2.66305 -0.00003 -0.00012 0.00003 -0.00008 2.66296 R6 1.84563 -0.00002 0.00000 -0.00002 -0.00002 1.84561 R7 2.55277 -0.00001 -0.00003 -0.00002 -0.00005 2.55272 R8 2.73031 -0.00002 -0.00006 0.00002 -0.00004 2.73027 R9 2.53367 0.00001 0.00008 -0.00005 0.00003 2.53371 R10 2.45213 -0.00001 -0.00007 0.00004 -0.00002 2.45211 R11 2.59983 0.00003 0.00001 0.00004 0.00005 2.59988 R12 2.50113 -0.00000 0.00001 -0.00001 -0.00000 2.50113 R13 2.50222 0.00001 -0.00009 0.00008 -0.00000 2.50222 R14 2.55791 0.00002 -0.00001 0.00004 0.00003 2.55794 R15 2.19874 0.00003 -0.00000 0.00003 0.00002 2.19877 R16 2.94132 0.00002 0.00013 -0.00005 0.00008 2.94140 R17 2.92875 -0.00003 0.00003 -0.00006 -0.00004 2.92871 R18 2.89463 -0.00001 0.00016 -0.00015 0.00001 2.89464 R19 2.89077 -0.00001 0.00006 -0.00009 -0.00003 2.89074 R20 2.83995 -0.00001 -0.00002 -0.00001 -0.00003 2.83992 R21 2.06888 -0.00001 -0.00003 -0.00001 -0.00004 2.06884 R22 2.06446 0.00000 0.00000 -0.00001 -0.00000 2.06446 R23 2.05753 -0.00000 -0.00002 0.00002 -0.00000 2.05752 R24 2.63700 -0.00002 0.00004 -0.00008 -0.00004 2.63696 R25 2.63777 0.00002 0.00006 -0.00001 0.00005 2.63782 R26 2.06167 0.00000 0.00000 0.00001 0.00001 2.06168 R27 2.06583 -0.00000 -0.00003 0.00001 -0.00001 2.06582 R28 2.06563 0.00000 -0.00002 0.00001 -0.00001 2.06562 R29 2.61881 0.00000 -0.00005 0.00004 -0.00001 2.61880 R30 2.63057 -0.00002 -0.00003 -0.00001 -0.00004 2.63053 R31 2.04911 0.00000 -0.00000 0.00001 0.00000 2.04911 R32 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Maximum Force 0.000065 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004766 0.000006 NO RMS Displacement 0.000761 0.000004 NO Predicted change in Energy=-7.615753D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761915 -1.630110 2.627820 2 9 0 -3.562565 -1.018959 1.751204 3 9 0 -6.953255 -0.907301 -1.481353 4 8 0 -0.769795 0.276298 -1.203020 5 7 0 -2.140037 1.986443 0.764033 6 7 0 1.556733 -1.068264 0.257729 7 7 0 -1.856837 2.696759 -0.349529 8 7 0 -3.728379 3.485632 0.631069 9 7 0 8.614587 0.925722 -1.746371 10 6 0 -1.497902 -0.215688 -0.101386 11 6 0 -0.872771 -1.581834 0.305575 12 6 0 -1.382670 0.794317 1.068448 13 6 0 -2.971659 -0.418674 -0.466326 14 6 0 -0.801753 -2.535633 -0.888264 15 6 0 0.489592 -1.404838 0.914764 16 6 0 -3.934226 -0.804029 0.467569 17 6 0 -3.417596 -0.208075 -1.772181 18 6 0 2.656251 -0.963420 1.078024 19 6 0 -5.274268 -0.974890 0.158450 20 6 0 -4.752076 -0.368320 -2.134399 21 6 0 -3.262452 2.458742 1.325108 22 6 0 2.412087 -1.231276 2.402708 23 6 0 -5.660050 -0.749321 -1.156401 24 6 0 3.943548 -0.572123 0.491472 25 6 0 -2.838117 3.584269 -0.383794 26 6 0 5.140423 -0.648109 1.220758 27 6 0 3.983162 -0.106985 -0.832259 28 6 0 6.343485 -0.262419 0.651441 29 6 0 5.180837 0.279848 -1.413426 30 6 0 6.368627 0.205112 -0.671534 31 6 0 7.606498 0.602004 -1.263897 32 1 0 -1.530611 -2.008359 1.069689 33 1 0 -0.332326 1.064754 1.199300 34 1 0 -1.766455 0.384010 2.001096 35 1 0 -0.133425 -2.134560 -1.651643 36 1 0 -1.793488 -2.674572 -1.326686 37 1 0 -0.423667 -3.510501 -0.569660 38 1 0 -0.986059 1.225762 -1.277867 39 1 0 -2.686199 0.083655 -2.517671 40 1 0 -5.988507 -1.270869 0.918063 41 1 0 -5.088452 -0.202865 -3.152168 42 1 0 -3.688337 2.036037 2.223994 43 1 0 3.095326 -1.205832 3.240283 44 1 0 -2.902895 4.327449 -1.166426 45 1 0 5.138167 -1.022679 2.239354 46 1 0 3.057443 -0.051440 -1.394897 47 1 0 7.265417 -0.325543 1.220462 48 1 0 5.204329 0.641491 -2.436477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454558 0.000000 3 F 8.771066 4.686008 0.000000 4 O 4.544872 4.266696 6.301870 0.000000 5 N 4.997447 3.468506 6.048354 2.944733 0.000000 6 N 2.562174 5.332927 8.687360 3.058491 4.822207 7 N 5.868923 4.596645 6.343797 2.787246 1.350840 8 N 7.093699 4.644731 5.844657 4.734651 2.188168 9 N 9.345067 12.817872 15.677625 9.422505 11.094556 10 C 3.815223 2.887935 5.669525 1.409180 2.451665 11 C 2.840308 3.105103 6.373413 2.395645 3.814281 12 C 3.592872 2.916516 6.358334 2.409051 1.444796 13 C 4.998089 2.372119 4.137891 2.423615 2.826652 14 C 3.953210 4.109644 6.390947 2.829673 4.997025 15 C 1.749134 4.155540 7.834851 2.982831 4.294002 16 C 5.234771 1.353531 3.594927 3.737860 3.330726 17 C 6.233017 3.618396 3.615852 2.751257 3.588934 18 C 2.536702 6.255393 9.944656 4.298587 5.639562 19 C 6.554587 2.338532 2.347876 4.869225 4.354265 20 C 7.394250 4.115358 2.358423 4.140237 4.557253 21 C 5.883136 3.516536 5.729616 4.167473 1.340779 22 C 1.712546 6.013818 10.143990 5.039685 5.810404 23 C 7.505848 3.595318 1.342733 4.996866 4.854170 24 C 3.975690 7.624193 11.079021 5.080031 6.605342 25 C 7.015682 5.125695 6.189767 3.986447 2.087552 26 C 4.702710 8.727021 12.394581 6.454448 7.755936 27 C 4.966738 8.027701 10.984856 4.782778 6.665144 28 C 6.077053 9.995582 13.482136 7.370752 8.777254 29 C 6.285418 9.388763 12.192217 5.954352 7.826173 30 C 6.759363 10.295464 13.392752 7.158534 8.810865 31 C 8.183893 11.681880 14.639389 8.382843 10.051075 32 H 2.797592 2.360554 6.093046 3.311149 4.052563 33 H 3.240420 3.883414 7.410236 2.565966 2.075279 34 H 3.292737 2.292767 6.379485 3.357274 2.058562 35 H 4.401125 4.958118 6.931467 2.533469 5.181181 36 H 4.822769 3.917154 5.456223 3.125840 5.120181 37 H 3.894272 4.631077 7.088255 3.854970 5.911095 38 H 5.144493 4.566445 6.340252 0.976654 2.465696 39 H 6.426707 4.495227 4.501524 2.331957 3.832554 40 H 6.972841 2.577358 2.611536 5.841890 5.044257 41 H 8.346980 5.199749 2.601028 4.762308 5.368691 42 H 5.780004 3.093921 5.749133 4.833114 2.128657 43 H 2.449476 6.824939 11.106617 6.072792 6.612976 44 H 7.957364 6.126321 6.626252 4.578567 3.128727 45 H 4.435252 8.714416 12.651461 6.959978 8.012717 46 H 4.893250 7.393142 10.047590 3.846034 5.985628 47 H 6.780715 10.863136 14.484781 8.414280 9.696193 48 H 7.109312 9.856582 12.293001 6.111051 8.123538 6 7 8 9 10 6 N 0.000000 7 N 5.118264 0.000000 8 N 6.986398 2.255340 0.000000 9 N 7.603006 10.711604 12.827867 0.000000 10 C 3.191653 2.944954 4.383067 10.308794 0.000000 11 C 2.483653 4.438908 5.825774 10.025382 1.556522 12 C 3.573033 2.419665 3.596779 10.386801 1.549807 13 C 4.631691 3.310950 4.125591 11.734011 1.531778 14 C 3.004817 5.364827 6.865067 10.069001 2.546752 15 C 1.297600 4.891551 6.464399 8.861641 2.529184 16 C 5.501316 4.151952 4.297707 12.859481 2.570122 17 C 5.440994 3.591374 4.417654 12.085511 2.544963 18 C 1.375796 5.983543 7.794699 6.859142 4.382591 19 C 6.832361 5.041615 4.744406 14.147118 3.860679 20 C 6.783308 4.578523 4.852701 13.434760 3.840063 21 C 6.066598 2.199276 1.324115 12.363179 3.507292 22 C 2.314981 6.420902 7.943126 7.767786 4.752886 23 C 7.360941 5.195281 4.986103 14.384683 4.326811 24 C 2.449015 6.710987 8.680053 5.391668 5.485245 25 C 6.432132 1.323540 1.353604 11.835916 4.039258 26 C 3.734540 7.913001 9.802611 4.832247 6.782508 27 C 2.828372 6.496122 8.632270 4.832409 5.530647 28 C 4.870050 8.775190 10.746662 3.509856 7.877581 29 C 4.212398 7.516795 9.686648 3.509792 6.824410 30 C 5.063530 8.600596 10.696173 2.592082 7.898381 31 C 6.457925 9.735439 11.848444 1.163537 9.214671 32 H 3.327875 4.925317 5.933507 10.929962 2.141532 33 H 3.000811 2.717801 4.209122 9.420380 2.165614 34 H 4.023929 3.298850 3.917419 11.050022 2.202768 35 H 2.763933 5.292192 7.051313 9.268334 2.819071 36 H 4.039131 5.459858 6.747200 11.021174 2.763122 37 H 3.251319 6.374364 7.829990 10.136802 3.497007 38 H 3.753186 1.945225 4.033778 9.616752 1.929733 39 H 5.199254 3.495282 4.751226 11.358334 2.709260 40 H 7.576789 5.866818 5.273978 15.005818 4.724216 41 H 7.518962 5.167779 5.455977 13.821115 4.711632 42 H 6.404189 3.227067 2.154144 12.975305 3.908409 43 H 3.358842 7.255404 8.682211 7.737730 5.765838 44 H 7.143544 2.102547 2.149667 12.023330 4.873233 45 H 4.093359 8.334664 10.076065 5.636290 7.082917 46 H 2.453005 5.726740 7.915984 5.653337 4.738282 47 H 5.836742 9.737284 11.650579 3.491135 8.863133 48 H 4.846336 7.644577 9.863684 3.490972 7.148938 11 12 13 14 15 11 C 0.000000 12 C 2.547169 0.000000 13 C 2.520735 2.520271 0.000000 14 C 1.529715 3.905734 3.060726 0.000000 15 C 1.502822 2.892278 3.854892 2.489413 0.000000 16 C 3.162867 3.070212 1.395418 3.827417 4.486771 17 C 3.560957 3.635229 1.395876 3.611298 4.890607 18 C 3.665121 4.404841 5.861326 4.277375 2.217187 19 C 4.445582 4.370666 2.449843 4.851281 5.829147 20 C 4.740790 4.791957 2.440263 4.674949 6.151979 21 C 4.803777 2.523839 3.401958 5.991480 5.401247 22 C 3.912947 4.503716 6.154381 4.781277 2.437230 23 C 5.074297 5.062485 2.795170 5.183229 6.522080 24 C 4.924531 5.528893 6.982909 5.317605 3.578044 25 C 5.570138 3.465713 4.006020 6.469503 6.136048 26 C 6.153690 6.682405 8.288834 6.581806 4.721917 27 C 5.200955 5.763436 6.971413 5.366272 4.116010 28 C 7.344034 7.809229 9.383269 7.654581 5.970136 29 C 6.562545 7.035909 8.236998 6.632806 5.501492 30 C 7.522351 7.966010 9.363342 7.679388 6.298518 31 C 8.895527 9.288808 10.657172 8.982458 7.708717 32 H 1.094782 2.806579 2.638761 2.154723 2.114110 33 H 2.845216 1.092465 3.455568 4.188206 2.618281 34 H 2.745543 1.088794 2.860942 4.219403 3.077311 35 H 2.163987 4.187819 3.522046 1.090995 2.739906 36 H 2.169348 4.235402 2.686518 1.093186 3.442205 37 H 2.165061 4.704737 4.007785 1.093081 2.733381 38 H 3.225324 2.418397 2.702846 3.786007 3.728972 39 H 3.746077 3.881299 2.131159 3.614800 4.907430 40 H 5.161646 5.049885 3.426973 5.636033 6.479485 41 H 5.624011 5.704454 3.426533 5.379856 7.007085 42 H 4.969581 2.862386 3.711745 6.238484 5.568554 43 H 4.949716 5.363759 7.153103 5.830994 3.498213 44 H 6.419331 4.448456 4.797974 7.182901 6.978498 45 H 6.339049 6.869776 8.570578 6.881401 4.848694 46 H 4.547559 5.147619 6.111234 4.617498 3.709458 47 H 8.285252 8.721617 10.375532 8.626149 6.868052 48 H 7.028028 7.463004 8.476570 6.968795 6.135717 16 17 18 19 20 16 C 0.000000 17 C 2.374563 0.000000 18 C 6.620608 6.751728 0.000000 19 C 1.385807 2.786140 7.983664 0.000000 20 C 2.762056 1.392019 8.096735 2.428532 0.000000 21 C 3.439814 4.090132 6.841293 4.147085 4.709505 22 C 6.648533 7.243055 1.373372 8.011397 8.523806 23 C 2.370389 2.387621 8.613905 1.388720 1.387825 24 C 7.881222 7.709935 1.467749 9.232619 9.085736 25 C 4.602546 4.079864 7.280554 5.197576 4.727665 26 C 9.107187 9.076949 2.508167 10.473828 10.449731 27 C 8.053599 7.460891 2.478579 9.350657 8.835624 28 C 10.293614 10.057614 3.777442 11.650015 11.440437 29 C 9.370022 8.619735 3.758533 10.646802 9.980115 30 C 10.414638 9.856587 4.267101 11.731934 11.231154 31 C 11.754284 11.065497 5.695620 13.054646 12.427133 32 H 2.755054 3.857196 4.315297 3.989158 4.830501 33 H 4.123282 4.468633 3.613834 5.446678 5.718517 34 H 2.909016 4.161064 4.714653 4.188879 5.155798 35 H 4.550544 3.809416 4.074917 5.572211 4.968359 36 H 3.361702 2.986603 5.339555 4.148539 3.837244 37 H 4.552456 4.616892 4.323006 5.521576 5.572866 38 H 3.982246 2.865764 4.858926 5.029375 4.178232 39 H 3.355177 1.084344 6.524352 3.870432 2.149192 40 H 2.154288 3.869952 8.651703 1.083860 3.414803 41 H 3.846574 2.167060 8.857392 3.404518 1.084610 42 H 3.348352 4.591161 7.110822 3.980870 5.089996 43 H 7.567297 8.278796 2.219665 8.921947 9.548316 44 H 5.483215 4.604654 7.995933 5.957642 5.138744 45 H 9.246369 9.484571 2.740822 10.618439 10.833965 46 H 7.274517 6.487913 2.666083 8.525436 7.850851 47 H 11.235114 11.094885 4.655275 12.601318 12.477061 48 H 9.697226 8.689111 4.628192 10.915463 10.012041 21 22 23 24 25 21 C 0.000000 22 C 6.854039 0.000000 23 C 4.711479 8.835097 0.000000 24 C 7.861777 2.536272 9.745562 0.000000 25 C 2.089789 7.649752 5.228789 8.002041 0.000000 26 C 8.959449 3.030001 11.059446 1.403617 9.173042 27 C 7.983490 3.767932 9.670016 1.403633 7.768933 28 C 10.006627 4.411520 12.148672 2.425120 10.008523 29 C 9.139819 4.950995 10.892663 2.425979 8.734012 30 C 10.090744 5.212329 12.076221 2.799587 9.811505 31 C 11.326275 6.617160 13.335626 4.228132 10.897635 32 H 4.797865 4.233872 4.857254 5.688895 5.924498 33 H 3.247255 3.775149 6.101216 4.632871 3.890132 34 H 2.645653 4.497850 5.139486 5.983083 4.132531 35 H 6.304782 4.871685 5.719067 4.863729 6.451961 36 H 5.961608 5.803305 4.322718 6.374917 6.415090 37 H 6.876097 4.698014 5.948789 5.369602 7.496658 38 H 3.671197 5.579522 5.075618 5.537507 3.129224 39 H 4.554125 7.206365 3.375010 7.310166 4.102537 40 H 4.637570 8.530869 2.164093 9.965738 5.932298 41 H 5.519459 9.390014 2.146724 9.746254 5.202912 42 H 1.080765 6.922604 4.803431 8.249230 3.149676 43 H 7.584085 1.081200 9.807948 2.945679 8.443029 44 H 3.135138 8.478630 5.777162 8.580688 1.081214 45 H 9.139286 2.738925 11.322870 2.164534 9.577368 46 H 7.323969 4.028684 8.748635 2.148180 6.999881 47 H 10.890327 5.076698 13.149022 3.409845 10.951788 48 H 9.441309 5.892502 11.027588 3.411058 8.806497 26 27 28 29 30 26 C 0.000000 27 C 2.418045 0.000000 28 C 1.385726 2.792248 0.000000 29 C 2.793145 1.386298 2.430942 0.000000 30 C 2.411895 2.411157 1.403382 1.402438 0.000000 31 C 3.717233 3.717195 2.451724 2.451524 1.428545 32 H 6.809978 6.134682 8.076177 7.513009 8.386255 33 H 5.734574 4.911583 6.828470 6.151211 7.010120 34 H 7.027030 6.428613 8.246851 7.741749 8.564724 35 H 6.186574 4.661410 7.124568 5.841875 6.979352 36 H 7.659970 6.340871 8.714459 7.574783 8.679972 37 H 6.508300 5.574318 7.604963 6.818295 7.742829 38 H 6.876649 5.164101 7.723933 6.240492 7.449884 39 H 8.704444 6.881667 9.575920 7.946579 9.241907 40 H 11.150450 10.190802 12.376029 11.514982 12.546079 41 H 11.133310 9.364045 12.048243 10.426626 11.729648 42 H 9.282140 8.531420 10.411209 9.745629 10.624448 43 H 2.927790 4.310604 4.259420 5.311648 5.292218 44 H 9.754475 8.197173 10.481749 9.043827 10.158725 45 H 1.085286 3.406954 2.133601 3.878298 3.390393 46 H 3.396537 1.084713 3.876865 2.149162 3.398972 47 H 2.149337 3.877451 1.085232 3.413112 2.159971 48 H 3.878468 2.150577 3.413205 1.085344 2.158944 31 32 33 34 35 31 C 0.000000 32 H 9.785008 0.000000 33 H 8.325047 3.301017 0.000000 34 H 9.927736 2.578095 1.778486 0.000000 35 H 8.218609 3.061650 4.289877 4.727841 0.000000 36 H 9.954879 2.501111 4.743222 4.519932 1.775674 37 H 9.048658 2.483791 4.906172 4.855830 1.774300 38 H 8.615179 4.033249 2.567031 3.474070 3.486897 39 H 10.381726 4.310575 4.507677 4.621190 3.491008 40 H 13.895782 4.521030 6.125897 4.662329 6.452235 41 H 12.859826 5.808796 6.569845 6.159238 5.525876 42 H 11.907776 4.727086 3.640906 2.544112 6.712066 43 H 6.626204 5.172507 4.590204 5.263088 5.934501 44 H 11.150595 6.857539 4.780131 5.184149 7.047194 45 H 4.583123 6.841951 5.946881 7.050485 6.645737 46 H 4.597613 5.563628 4.412061 5.915435 3.819286 47 H 2.673709 8.956825 7.723929 9.093270 8.140295 48 H 2.673371 8.042035 6.637212 8.267417 6.067458 36 37 38 39 40 36 H 0.000000 37 H 1.774338 0.000000 38 H 3.983331 4.821828 0.000000 39 H 3.134197 4.672447 2.394159 0.000000 40 H 4.960591 6.180349 6.006643 4.954215 0.000000 41 H 4.505386 6.274553 4.731131 2.501099 4.303198 42 H 6.195774 7.016171 4.496875 5.224889 4.234603 43 H 6.849445 5.675427 6.556221 8.260923 9.376191 44 H 7.091175 8.242339 3.647896 4.458992 6.723635 45 H 7.968264 6.709233 7.411645 9.223555 11.207599 46 H 5.515161 4.976368 4.242034 5.853913 9.416263 47 H 9.698951 8.512961 8.759855 10.638409 13.291034 48 H 7.822874 7.238673 6.324924 7.910639 11.840171 41 42 43 44 45 41 H 0.000000 42 H 5.989668 0.000000 43 H 10.432813 7.586873 0.000000 44 H 5.407733 4.166825 9.274423 0.000000 45 H 11.589838 9.341475 2.282236 10.241185 0.000000 46 H 8.334659 7.934701 4.776918 7.399493 4.298895 47 H 13.105457 11.250283 4.716380 11.434252 2.459539 48 H 10.352125 10.136285 6.331358 8.995910 4.963591 46 47 48 46 H 0.000000 47 H 4.962084 0.000000 48 H 2.484786 4.307719 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866328 0.0627938 0.0601823 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1677482877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1134860527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000031 -0.000071 0.000021 Rot= 1.000000 -0.000009 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2801 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 901. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266089 A.U. after 7 cycles NFock= 7 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 0.000007932 -0.000000139 0.000012729 2 9 -0.000000797 0.000000056 0.000009340 3 9 -0.000001712 0.000002199 0.000000714 4 8 -0.000015422 0.000003488 0.000003664 5 7 -0.000025372 -0.000007279 0.000000106 6 7 -0.000018805 0.000005154 0.000004537 7 7 -0.000002301 0.000013368 0.000017333 8 7 0.000003411 -0.000005295 0.000001474 9 7 0.000001263 -0.000005446 -0.000001641 10 6 0.000002584 0.000008432 -0.000011752 11 6 0.000006563 -0.000014458 0.000016275 12 6 -0.000004320 -0.000005669 -0.000004227 13 6 -0.000002862 -0.000006091 0.000016302 14 6 0.000002525 0.000006227 0.000004354 15 6 0.000004425 0.000000255 -0.000039275 16 6 0.000012369 0.000005195 -0.000019537 17 6 -0.000003310 0.000002797 0.000001837 18 6 0.000025371 0.000009471 0.000009461 19 6 -0.000015758 -0.000000142 -0.000010530 20 6 0.000008409 0.000002480 -0.000001214 21 6 0.000015715 0.000004103 0.000020477 22 6 -0.000007131 -0.000009600 -0.000009791 23 6 -0.000002735 -0.000005470 0.000019411 24 6 -0.000009282 -0.000005162 -0.000007838 25 6 0.000009814 0.000001364 -0.000021355 26 6 -0.000010747 0.000003214 -0.000007192 27 6 0.000001777 -0.000008881 0.000018396 28 6 0.000004266 0.000003686 -0.000016311 29 6 0.000004734 0.000003050 -0.000005506 30 6 -0.000000659 -0.000008731 0.000007130 31 6 0.000001724 0.000015825 -0.000009148 32 1 0.000000228 0.000003869 -0.000000733 33 1 0.000004238 0.000000385 0.000000267 34 1 0.000005657 -0.000000244 0.000002530 35 1 -0.000002208 -0.000000176 -0.000001004 36 1 -0.000002453 -0.000000629 -0.000004364 37 1 0.000001271 -0.000003884 -0.000003480 38 1 0.000006244 -0.000002221 0.000004907 39 1 -0.000001798 0.000002666 0.000000026 40 1 0.000002655 -0.000000007 0.000001495 41 1 -0.000001042 0.000001377 0.000004457 42 1 0.000000611 -0.000009458 0.000002798 43 1 -0.000000352 -0.000004233 -0.000001587 44 1 -0.000002205 0.000002756 0.000003589 45 1 0.000001560 0.000000488 -0.000001023 46 1 -0.000004343 0.000001507 -0.000002097 47 1 -0.000001082 -0.000000291 -0.000005774 48 1 0.000001349 0.000000095 0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039275 RMS 0.000008647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016897 RMS 0.000004617 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= -8.24D-08 DEPred=-7.62D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.00D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00229 0.00364 0.00530 0.00657 0.00852 Eigenvalues --- 0.01010 0.01077 0.01331 0.01515 0.01632 Eigenvalues --- 0.01706 0.01755 0.01812 0.01841 0.01994 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 0.02492 0.02502 0.02536 Eigenvalues --- 0.02738 0.03528 0.03993 0.04909 0.05125 Eigenvalues --- 0.05509 0.05651 0.05681 0.05897 0.06321 Eigenvalues --- 0.06796 0.07814 0.08581 0.09202 0.12711 Eigenvalues --- 0.14722 0.15711 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16053 0.16135 0.16193 0.16958 Eigenvalues --- 0.17397 0.19014 0.20391 0.21979 0.22286 Eigenvalues --- 0.22645 0.22729 0.23496 0.23895 0.24178 Eigenvalues --- 0.24463 0.24653 0.24767 0.24944 0.24996 Eigenvalues --- 0.25004 0.25148 0.25478 0.25973 0.27325 Eigenvalues --- 0.27583 0.28307 0.29342 0.29575 0.30723 Eigenvalues --- 0.32125 0.32880 0.33421 0.34211 0.34394 Eigenvalues --- 0.34452 0.34512 0.34579 0.34826 0.35291 Eigenvalues --- 0.35340 0.35345 0.35406 0.35449 0.35502 Eigenvalues --- 0.35581 0.35841 0.35891 0.35920 0.36109 Eigenvalues --- 0.36736 0.41129 0.41390 0.41561 0.42285 Eigenvalues --- 0.42850 0.43116 0.44545 0.45287 0.46161 Eigenvalues --- 0.46549 0.46836 0.47383 0.47516 0.47744 Eigenvalues --- 0.47971 0.48374 0.49048 0.51097 0.52095 Eigenvalues --- 0.52690 0.53190 0.55327 0.56397 0.60822 Eigenvalues --- 0.63014 0.65847 1.25941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.65366532D-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: 1.51944 -0.16934 -0.39031 -0.07374 0.02270 RFO-DIIS coefs: 0.08503 0.00622 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057464 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30538 0.00001 0.00010 0.00000 0.00010 3.30549 R2 3.23624 -0.00001 -0.00006 0.00004 -0.00002 3.23622 R3 2.55780 0.00001 0.00001 0.00003 0.00003 2.55784 R4 2.53740 0.00000 -0.00003 -0.00001 -0.00004 2.53736 R5 2.66296 -0.00001 -0.00004 -0.00003 -0.00007 2.66290 R6 1.84561 -0.00000 -0.00001 -0.00000 -0.00001 1.84559 R7 2.55272 0.00000 -0.00007 0.00006 -0.00002 2.55270 R8 2.73027 0.00000 0.00001 -0.00002 -0.00001 2.73025 R9 2.53371 -0.00001 0.00004 -0.00004 0.00000 2.53371 R10 2.45211 -0.00001 0.00001 -0.00004 -0.00003 2.45208 R11 2.59988 0.00002 0.00006 -0.00001 0.00005 2.59993 R12 2.50113 -0.00001 0.00000 -0.00002 -0.00001 2.50111 R13 2.50222 0.00001 0.00001 -0.00000 0.00000 2.50222 R14 2.55794 0.00001 0.00004 -0.00001 0.00003 2.55797 R15 2.19877 -0.00000 0.00004 -0.00003 0.00001 2.19878 R16 2.94140 0.00001 0.00005 0.00003 0.00008 2.94148 R17 2.92871 -0.00000 0.00005 -0.00006 -0.00001 2.92870 R18 2.89464 0.00000 0.00005 -0.00002 0.00003 2.89467 R19 2.89074 0.00000 -0.00003 0.00003 -0.00000 2.89074 R20 2.83992 -0.00001 -0.00004 0.00001 -0.00003 2.83989 R21 2.06884 -0.00000 -0.00006 0.00003 -0.00002 2.06882 R22 2.06446 0.00000 -0.00001 0.00002 0.00001 2.06447 R23 2.05752 -0.00000 -0.00001 0.00000 -0.00001 2.05751 R24 2.63696 -0.00001 -0.00003 -0.00000 -0.00003 2.63693 R25 2.63782 0.00000 0.00007 -0.00004 0.00003 2.63785 R26 2.06168 -0.00000 0.00002 -0.00002 0.00000 2.06168 R27 2.06582 0.00000 -0.00002 0.00002 -0.00000 2.06582 R28 2.06562 0.00000 -0.00001 0.00001 0.00000 2.06563 R29 2.61880 0.00001 -0.00001 0.00002 0.00001 2.61880 R30 2.63053 -0.00000 -0.00003 0.00001 -0.00003 2.63051 R31 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04912 R32 2.59530 -0.00000 0.00000 -0.00001 -0.00001 2.59529 R33 2.77364 -0.00001 0.00000 -0.00002 -0.00001 2.77363 R34 2.62430 -0.00001 0.00002 -0.00003 -0.00001 2.62429 R35 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R36 2.62261 0.00000 0.00004 -0.00001 0.00003 2.62264 R37 2.04962 -0.00000 0.00001 -0.00001 0.00000 2.04962 R38 2.04235 0.00000 -0.00003 0.00003 0.00000 2.04235 R39 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 -0.00001 0.00005 -0.00005 0.00000 2.65245 R41 2.65248 -0.00001 0.00005 -0.00005 -0.00000 2.65248 R42 2.04320 0.00000 -0.00002 0.00002 0.00000 2.04320 R43 2.61864 0.00001 0.00002 0.00000 0.00002 2.61866 R44 2.05089 0.00000 -0.00004 0.00003 -0.00001 2.05088 R45 2.61972 0.00001 -0.00002 0.00002 0.00000 2.61972 R46 2.04981 0.00000 -0.00002 0.00002 -0.00000 2.04981 R47 2.65201 -0.00001 0.00003 -0.00004 -0.00001 2.65200 R48 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R49 2.65022 -0.00000 0.00004 -0.00003 0.00000 2.65023 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05099 R51 2.69956 0.00001 -0.00007 0.00006 -0.00001 2.69955 A1 1.56208 0.00000 -0.00004 0.00002 -0.00002 1.56207 A2 1.85971 0.00000 -0.00003 0.00005 0.00002 1.85973 A3 2.09170 -0.00001 0.00001 -0.00001 -0.00000 2.09170 A4 1.91265 0.00000 -0.00000 0.00001 0.00001 1.91267 A5 2.26700 0.00000 0.00007 0.00000 0.00007 2.26707 A6 1.95532 0.00000 -0.00005 0.00006 0.00002 1.95533 A7 1.79108 0.00001 -0.00006 0.00008 0.00003 1.79111 A8 1.79063 0.00001 -0.00015 0.00018 0.00003 1.79066 A9 1.87896 0.00000 0.00004 -0.00003 0.00001 1.87897 A10 1.90090 -0.00000 0.00009 -0.00010 -0.00001 1.90089 A11 1.93599 -0.00000 0.00003 -0.00005 -0.00002 1.93597 A12 1.92279 -0.00001 -0.00004 0.00004 -0.00001 1.92279 A13 1.90963 0.00000 -0.00011 0.00011 0.00000 1.90963 A14 1.91530 0.00000 -0.00001 0.00003 0.00003 1.91533 A15 1.94105 0.00000 -0.00002 0.00001 -0.00001 1.94104 A16 1.94625 -0.00001 -0.00002 -0.00003 -0.00005 1.94621 A17 1.85783 0.00000 -0.00003 0.00003 -0.00000 1.85783 A18 1.92592 0.00000 0.00000 -0.00001 -0.00001 1.92591 A19 1.90677 0.00000 -0.00000 0.00003 0.00003 1.90680 A20 1.88355 0.00000 0.00007 -0.00003 0.00004 1.88359 A21 1.91740 0.00001 0.00000 -0.00001 -0.00001 1.91740 A22 1.90178 -0.00000 -0.00002 -0.00001 -0.00003 1.90175 A23 1.88247 0.00000 0.00003 0.00002 0.00005 1.88251 A24 1.89993 -0.00000 0.00002 -0.00003 -0.00001 1.89992 A25 1.95495 -0.00000 0.00006 -0.00002 0.00004 1.95499 A26 1.90666 -0.00000 -0.00009 0.00005 -0.00004 1.90661 A27 2.14221 0.00002 0.00004 0.00006 0.00010 2.14231 A28 2.10628 -0.00001 -0.00000 -0.00006 -0.00007 2.10621 A29 2.03464 -0.00001 -0.00004 0.00000 -0.00004 2.03461 A30 1.92335 0.00000 0.00013 -0.00010 0.00003 1.92338 A31 1.92850 0.00000 -0.00005 0.00005 -0.00000 1.92849 A32 1.92268 0.00000 -0.00008 0.00007 -0.00001 1.92267 A33 1.89847 -0.00000 -0.00001 -0.00000 -0.00001 1.89846 A34 1.89645 -0.00000 0.00001 -0.00002 -0.00000 1.89644 A35 1.89372 -0.00000 -0.00001 0.00000 -0.00001 1.89371 A36 1.98370 -0.00000 0.00003 -0.00004 -0.00001 1.98368 A37 2.12113 -0.00001 -0.00011 0.00005 -0.00006 2.12107 A38 2.17831 0.00001 0.00008 -0.00000 0.00007 2.17838 A39 2.08190 0.00000 -0.00001 0.00002 0.00001 2.08191 A40 2.04596 -0.00001 -0.00003 -0.00001 -0.00004 2.04591 A41 2.15530 0.00000 0.00004 -0.00001 0.00003 2.15533 A42 2.13214 0.00000 0.00002 -0.00000 0.00002 2.13215 A43 2.05813 0.00000 0.00004 -0.00005 -0.00001 2.05812 A44 2.09290 -0.00000 -0.00006 0.00005 -0.00001 2.09289 A45 2.00220 -0.00000 -0.00001 -0.00002 -0.00003 2.00218 A46 2.07485 -0.00000 0.00002 -0.00003 -0.00001 2.07484 A47 2.20605 0.00001 -0.00002 0.00005 0.00004 2.20609 A48 2.04856 -0.00000 -0.00000 0.00001 0.00001 2.04856 A49 2.11128 -0.00000 0.00002 -0.00001 0.00001 2.11129 A50 2.12334 0.00000 -0.00001 -0.00000 -0.00002 2.12333 A51 2.06625 0.00000 0.00000 0.00002 0.00002 2.06627 A52 2.12225 -0.00000 0.00000 0.00001 0.00001 2.12226 A53 2.09468 -0.00000 -0.00000 -0.00002 -0.00002 2.09465 A54 1.92667 -0.00001 0.00009 -0.00011 -0.00002 1.92665 A55 2.14142 -0.00000 -0.00011 0.00006 -0.00005 2.14137 A56 2.21506 0.00001 0.00003 0.00005 0.00008 2.21513 A57 1.92146 0.00000 0.00006 -0.00002 0.00004 1.92150 A58 2.10896 -0.00000 -0.00008 0.00003 -0.00005 2.10891 A59 2.25270 0.00000 0.00003 -0.00002 0.00001 2.25271 A60 2.06869 0.00000 0.00002 0.00001 0.00003 2.06872 A61 2.08503 -0.00000 -0.00001 0.00001 0.00000 2.08503 A62 2.12947 -0.00000 -0.00002 -0.00002 -0.00003 2.12943 A63 2.12445 0.00001 -0.00002 0.00004 0.00002 2.12447 A64 2.08286 -0.00000 0.00001 -0.00001 -0.00000 2.08285 A65 2.07587 -0.00001 0.00001 -0.00002 -0.00002 2.07585 A66 2.00352 -0.00001 0.00013 -0.00017 -0.00004 2.00348 A67 2.12242 0.00001 -0.00008 0.00010 0.00002 2.12244 A68 2.15722 0.00001 -0.00005 0.00007 0.00002 2.15724 A69 2.10804 0.00000 -0.00000 0.00001 0.00001 2.10805 A70 2.09967 -0.00000 0.00004 -0.00002 0.00002 2.09968 A71 2.07540 -0.00000 -0.00004 0.00002 -0.00002 2.07538 A72 2.10855 0.00000 0.00002 -0.00001 0.00002 2.10857 A73 2.07379 -0.00000 0.00001 -0.00004 -0.00003 2.07376 A74 2.10083 -0.00000 -0.00003 0.00004 0.00001 2.10085 A75 2.08930 0.00000 -0.00005 0.00005 -0.00000 2.08930 A76 2.10126 -0.00000 -0.00001 0.00001 0.00001 2.10127 A77 2.09260 -0.00000 0.00006 -0.00006 -0.00000 2.09260 A78 2.08871 0.00000 -0.00006 0.00005 -0.00001 2.08870 A79 2.10231 0.00000 0.00001 0.00001 0.00002 2.10233 A80 2.09216 -0.00000 0.00005 -0.00006 -0.00001 2.09215 A81 2.09587 -0.00001 0.00008 -0.00008 0.00000 2.09587 A82 2.09322 0.00000 -0.00006 0.00004 -0.00002 2.09321 A83 2.09409 0.00000 -0.00003 0.00004 0.00001 2.09411 A84 3.14174 -0.00001 0.00024 -0.00025 -0.00001 3.14173 A85 3.14112 0.00001 -0.00007 0.00055 0.00048 3.14160 D1 0.00520 -0.00000 0.00001 -0.00011 -0.00010 0.00510 D2 -3.12650 -0.00000 -0.00004 0.00006 0.00002 -3.12648 D3 -0.00444 0.00000 -0.00005 0.00015 0.00010 -0.00434 D4 3.12589 0.00000 0.00011 0.00005 0.00016 3.12605 D5 -2.85371 0.00001 0.00004 0.00018 0.00022 -2.85349 D6 -0.76906 0.00000 0.00006 0.00015 0.00021 -0.76885 D7 1.34067 0.00000 0.00013 0.00010 0.00023 1.34090 D8 3.00604 -0.00000 0.00045 -0.00015 0.00030 3.00634 D9 0.01324 -0.00001 -0.00005 -0.00015 -0.00020 0.01304 D10 -1.01124 -0.00000 -0.00017 0.00006 -0.00010 -1.01134 D11 1.06878 -0.00000 -0.00015 0.00001 -0.00014 1.06864 D12 3.13663 -0.00001 -0.00025 0.00008 -0.00018 3.13645 D13 1.94731 0.00000 0.00044 0.00007 0.00050 1.94781 D14 -2.25586 0.00000 0.00046 0.00002 0.00047 -2.25539 D15 -0.18801 -0.00000 0.00035 0.00008 0.00043 -0.18758 D16 -0.02050 0.00001 0.00007 0.00013 0.00020 -0.02030 D17 3.13000 -0.00000 -0.00004 -0.00001 -0.00006 3.12994 D18 -2.99372 0.00000 -0.00048 0.00013 -0.00036 -2.99407 D19 0.15678 -0.00000 -0.00060 -0.00002 -0.00062 0.15616 D20 -0.00437 0.00000 0.00004 0.00003 0.00007 -0.00430 D21 3.12695 -0.00000 0.00009 -0.00014 -0.00005 3.12690 D22 0.00084 0.00000 -0.00008 0.00009 0.00000 0.00084 D23 -3.12764 -0.00000 -0.00006 -0.00002 -0.00009 -3.12772 D24 -0.00208 0.00000 0.00001 0.00013 0.00015 -0.00193 D25 3.13248 0.00000 0.00006 0.00002 0.00007 3.13256 D26 0.01775 -0.00000 -0.00006 -0.00004 -0.00010 0.01765 D27 -3.13321 0.00000 0.00006 0.00011 0.00017 -3.13304 D28 -0.00967 -0.00000 0.00003 -0.00006 -0.00003 -0.00971 D29 3.13911 0.00000 -0.00001 0.00006 0.00004 3.13915 D30 -0.93687 0.00000 0.00015 0.00002 0.00017 -0.93671 D31 1.22096 -0.00000 0.00013 -0.00001 0.00012 1.22108 D32 -3.01211 -0.00000 0.00018 -0.00004 0.00014 -3.01196 D33 -3.00753 0.00000 0.00004 0.00014 0.00018 -3.00735 D34 -0.84969 0.00000 0.00002 0.00011 0.00013 -0.84956 D35 1.20043 0.00000 0.00007 0.00008 0.00015 1.20058 D36 1.16860 -0.00000 0.00014 0.00001 0.00015 1.16875 D37 -2.95675 -0.00000 0.00012 -0.00002 0.00010 -2.95665 D38 -0.90663 -0.00000 0.00018 -0.00006 0.00012 -0.90651 D39 1.23636 -0.00000 0.00001 -0.00003 -0.00002 1.23633 D40 -0.84479 -0.00000 0.00002 0.00000 0.00002 -0.84477 D41 -2.95512 0.00000 0.00008 -0.00002 0.00006 -2.95505 D42 -2.98967 -0.00000 0.00009 -0.00011 -0.00002 -2.98969 D43 1.21237 -0.00000 0.00010 -0.00007 0.00003 1.21239 D44 -0.89795 -0.00000 0.00016 -0.00010 0.00006 -0.89789 D45 -0.88602 0.00000 -0.00007 0.00007 -0.00000 -0.88602 D46 -2.96717 0.00000 -0.00007 0.00011 0.00004 -2.96713 D47 1.20570 0.00000 -0.00000 0.00008 0.00008 1.20578 D48 -3.05734 0.00000 0.00003 0.00012 0.00014 -3.05720 D49 0.07285 0.00000 0.00004 0.00010 0.00014 0.07299 D50 1.15548 0.00000 0.00003 0.00011 0.00014 1.15562 D51 -1.99752 -0.00000 0.00004 0.00010 0.00014 -1.99738 D52 -0.95613 0.00000 0.00015 -0.00002 0.00013 -0.95600 D53 2.17406 0.00000 0.00016 -0.00003 0.00013 2.17419 D54 1.11575 -0.00000 0.00015 -0.00010 0.00005 1.11580 D55 -0.98284 -0.00000 0.00010 -0.00006 0.00004 -0.98280 D56 -3.07508 -0.00000 0.00020 -0.00014 0.00005 -3.07503 D57 -1.05363 0.00000 0.00018 -0.00006 0.00012 -1.05352 D58 3.13096 0.00000 0.00014 -0.00003 0.00011 3.13107 D59 1.03872 0.00000 0.00023 -0.00010 0.00013 1.03885 D60 -3.12178 -0.00000 0.00009 -0.00004 0.00006 -3.12172 D61 1.06282 0.00000 0.00005 0.00000 0.00005 1.06287 D62 -1.02942 -0.00000 0.00014 -0.00008 0.00007 -1.02936 D63 1.87809 0.00000 -0.00012 0.00015 0.00003 1.87812 D64 -1.25247 0.00000 -0.00017 0.00034 0.00017 -1.25231 D65 -2.23871 0.00000 -0.00015 0.00013 -0.00002 -2.23873 D66 0.91392 0.00000 -0.00021 0.00032 0.00012 0.91403 D67 -0.15643 0.00000 -0.00011 0.00014 0.00003 -0.15639 D68 2.99620 0.00000 -0.00017 0.00034 0.00017 2.99637 D69 -0.00746 0.00000 0.00000 0.00004 0.00004 -0.00742 D70 3.12612 0.00000 0.00001 0.00002 0.00003 3.12615 D71 -3.13809 0.00000 -0.00001 0.00006 0.00005 -3.13805 D72 -0.00450 0.00000 -0.00000 0.00004 0.00003 -0.00447 D73 -3.12832 -0.00000 0.00004 -0.00008 -0.00004 -3.12836 D74 0.01986 -0.00000 0.00002 -0.00005 -0.00003 0.01982 D75 0.00255 -0.00000 0.00005 -0.00009 -0.00004 0.00251 D76 -3.13246 -0.00000 0.00003 -0.00007 -0.00003 -3.13249 D77 3.13666 -0.00000 -0.00002 0.00001 -0.00002 3.13665 D78 -0.00258 -0.00000 -0.00001 0.00000 -0.00001 -0.00259 D79 0.00292 0.00000 -0.00003 0.00003 -0.00000 0.00292 D80 -3.13632 0.00000 -0.00002 0.00002 0.00000 -3.13632 D81 0.00080 0.00000 -0.00007 0.00009 0.00002 0.00082 D82 -3.14086 0.00000 0.00002 0.00000 0.00002 -3.14084 D83 3.13568 0.00000 -0.00005 0.00006 0.00001 3.13569 D84 -0.00597 -0.00000 0.00004 -0.00003 0.00001 -0.00596 D85 0.00308 -0.00000 0.00009 -0.00017 -0.00008 0.00299 D86 -3.12606 -0.00000 -0.00009 -0.00005 -0.00015 -3.12621 D87 3.13040 -0.00000 0.00007 -0.00005 0.00002 3.13041 D88 0.00126 0.00000 -0.00012 0.00007 -0.00005 0.00121 D89 -2.96461 -0.00000 -0.00066 -0.00023 -0.00089 -2.96550 D90 0.17896 -0.00000 -0.00081 -0.00009 -0.00090 0.17807 D91 0.19179 -0.00001 -0.00064 -0.00036 -0.00099 0.19079 D92 -2.94782 -0.00001 -0.00078 -0.00022 -0.00100 -2.94882 D93 -3.14083 0.00000 -0.00005 0.00006 0.00001 -3.14082 D94 0.00075 -0.00000 0.00001 -0.00004 -0.00002 0.00073 D95 -0.00160 0.00000 -0.00006 0.00006 0.00000 -0.00160 D96 3.13997 -0.00000 0.00001 -0.00003 -0.00003 3.13995 D97 3.13905 -0.00000 0.00010 -0.00011 -0.00002 3.13903 D98 -0.00253 0.00000 0.00003 -0.00002 0.00001 -0.00252 D99 -0.00248 -0.00000 0.00001 -0.00003 -0.00002 -0.00250 D100 3.13912 0.00000 -0.00005 0.00006 0.00001 3.13914 D101 -3.13160 -0.00000 -0.00014 0.00008 -0.00006 -3.13166 D102 0.02277 -0.00000 -0.00018 0.00006 -0.00012 0.02265 D103 0.00802 -0.00000 0.00001 -0.00006 -0.00005 0.00796 D104 -3.12079 -0.00000 -0.00004 -0.00008 -0.00011 -3.12091 D105 3.13336 0.00000 0.00013 -0.00008 0.00005 3.13341 D106 -0.00461 0.00000 0.00014 -0.00009 0.00005 -0.00457 D107 -0.00631 0.00000 -0.00001 0.00006 0.00004 -0.00627 D108 3.13890 0.00000 -0.00001 0.00005 0.00004 3.13895 D109 -0.00435 0.00000 -0.00000 0.00003 0.00003 -0.00432 D110 -3.13958 -0.00000 0.00000 -0.00001 -0.00000 -3.13959 D111 3.12464 0.00000 0.00004 0.00005 0.00009 3.12473 D112 -0.01060 0.00000 0.00005 0.00001 0.00006 -0.01054 D113 0.00097 -0.00000 0.00002 -0.00003 -0.00001 0.00096 D114 -3.13833 -0.00000 -0.00002 -0.00000 -0.00002 -3.13835 D115 3.13889 -0.00000 0.00001 -0.00002 -0.00001 3.13887 D116 -0.00042 -0.00000 -0.00002 0.00000 -0.00002 -0.00044 D117 -0.00112 0.00000 0.00001 -0.00000 0.00000 -0.00112 D118 -3.13989 -0.00000 0.00002 -0.00005 -0.00003 -3.13992 D119 3.13415 0.00000 -0.00000 0.00004 0.00004 3.13418 D120 -0.00462 -0.00000 0.00001 -0.00001 0.00000 -0.00462 D121 0.00280 -0.00000 -0.00001 -0.00000 -0.00001 0.00279 D122 3.14157 0.00000 -0.00003 0.00005 0.00002 3.14159 D123 -3.14107 -0.00000 0.00002 -0.00002 -0.00000 -3.14107 D124 -0.00230 0.00000 0.00001 0.00002 0.00003 -0.00227 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003620 0.000006 NO RMS Displacement 0.000575 0.000004 NO Predicted change in Energy=-3.274264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761797 -1.630555 2.627600 2 9 0 -3.562788 -1.018777 1.751267 3 9 0 -6.953418 -0.907158 -1.481335 4 8 0 -0.769979 0.276151 -1.203181 5 7 0 -2.139838 1.986279 0.764067 6 7 0 1.556652 -1.068283 0.257595 7 7 0 -1.856637 2.696678 -0.349429 8 7 0 -3.727655 3.486054 0.631715 9 7 0 8.614543 0.925697 -1.746315 10 6 0 -1.497953 -0.215845 -0.101510 11 6 0 -0.872826 -1.582076 0.305330 12 6 0 -1.382518 0.794100 1.068351 13 6 0 -2.971772 -0.418749 -0.466317 14 6 0 -0.801782 -2.535733 -0.888619 15 6 0 0.489527 -1.405092 0.914504 16 6 0 -3.934383 -0.803940 0.467579 17 6 0 -3.417719 -0.208200 -1.772194 18 6 0 2.656153 -0.963474 1.077961 19 6 0 -5.274443 -0.974733 0.158480 20 6 0 -4.752193 -0.368386 -2.134401 21 6 0 -3.261874 2.458972 1.325571 22 6 0 2.411944 -1.231619 2.402573 23 6 0 -5.660223 -0.749261 -1.156384 24 6 0 3.943438 -0.572034 0.491498 25 6 0 -2.837645 3.584488 -0.383410 26 6 0 5.140164 -0.647028 1.221133 27 6 0 3.983210 -0.107764 -0.832532 28 6 0 6.343227 -0.261274 0.651842 29 6 0 5.180875 0.279134 -1.413679 30 6 0 6.368513 0.205352 -0.671445 31 6 0 7.606379 0.602331 -1.263748 32 1 0 -1.530669 -2.008663 1.069390 33 1 0 -0.332138 1.064491 1.199056 34 1 0 -1.766135 0.383787 2.001058 35 1 0 -0.133399 -2.134621 -1.651930 36 1 0 -1.793500 -2.674580 -1.327107 37 1 0 -0.423762 -3.510656 -0.570097 38 1 0 -0.986038 1.225668 -1.277849 39 1 0 -2.686307 0.083438 -2.517706 40 1 0 -5.988708 -1.270586 0.918119 41 1 0 -5.088563 -0.202989 -3.152183 42 1 0 -3.687673 2.036209 2.224471 43 1 0 3.095153 -1.206390 3.240180 44 1 0 -2.902378 4.327761 -1.165957 45 1 0 5.137812 -1.020811 2.240011 46 1 0 3.057594 -0.052952 -1.395411 47 1 0 7.265039 -0.323627 1.221134 48 1 0 5.204490 0.640085 -2.436967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454691 0.000000 3 F 8.771043 4.685995 0.000000 4 O 4.544969 4.266777 6.301786 0.000000 5 N 4.997372 3.468387 6.048501 2.944676 0.000000 6 N 2.562199 5.333120 8.687412 3.058526 4.821918 7 N 5.868887 4.596572 6.343975 2.787233 1.350830 8 N 7.093548 4.644791 5.845583 4.734783 2.188151 9 N 9.345115 12.818012 15.677722 9.422640 11.094303 10 C 3.815222 2.888083 5.669561 1.409143 2.451650 11 C 2.840296 3.105469 6.373483 2.395661 3.814304 12 C 3.592811 2.916586 6.358467 2.409010 1.444788 13 C 4.998034 2.372133 4.137911 2.423582 2.826680 14 C 3.953216 4.110147 6.391103 2.829603 4.997035 15 C 1.749189 4.155800 7.834885 2.982872 4.293902 16 C 5.234796 1.353548 3.594926 3.737845 3.330708 17 C 6.232947 3.618405 3.615841 2.751164 3.589059 18 C 2.536723 6.255528 9.944698 4.298681 5.639247 19 C 6.554605 2.338519 2.347875 4.869192 4.354318 20 C 7.394174 4.115350 2.358423 4.140125 4.557408 21 C 5.882978 3.516604 5.730362 4.167593 1.340780 22 C 1.712534 6.013895 10.143965 5.039788 5.810188 23 C 7.505834 3.595317 1.342713 4.996814 4.854320 24 C 3.975707 7.624306 11.079073 5.080123 6.604961 25 C 7.015614 5.125692 6.190308 3.986522 2.087561 26 C 4.702720 8.727005 12.394584 6.454405 7.755104 27 C 4.966780 8.027954 10.984981 4.783051 6.665273 28 C 6.077081 9.995583 13.482150 7.370728 8.776473 29 C 6.285467 9.388988 12.192330 5.954576 7.826222 30 C 6.759402 10.295570 13.392812 7.158618 8.810472 31 C 8.183928 11.681978 14.639453 8.382925 10.050676 32 H 2.797568 2.361004 6.093087 3.311133 4.052638 33 H 3.240479 3.883560 7.410347 2.565916 2.075255 34 H 3.292502 2.292933 6.379773 3.357240 2.058587 35 H 4.401118 4.958585 6.931697 2.533463 5.181183 36 H 4.822783 3.917710 5.456401 3.125663 5.120211 37 H 3.894303 4.631595 7.088368 3.854941 5.911108 38 H 5.144460 4.566478 6.340345 0.976647 2.465605 39 H 6.426614 4.495245 4.501509 2.331830 3.832685 40 H 6.972891 2.577330 2.611537 5.841870 5.044274 41 H 8.346888 5.199742 2.601013 4.762179 5.368882 42 H 5.779745 3.093939 5.749913 4.833170 2.128630 43 H 2.449432 6.824971 11.106575 6.072942 6.612820 44 H 7.957310 6.126320 6.626821 4.578652 3.128738 45 H 4.435259 8.714317 12.651450 6.959862 8.011566 46 H 4.893274 7.393501 10.047757 3.846502 5.986243 47 H 6.780734 10.863062 14.484763 8.414187 9.695168 48 H 7.109372 9.856891 12.293166 6.111379 8.123916 6 7 8 9 10 6 N 0.000000 7 N 5.118002 0.000000 8 N 6.986118 2.255320 0.000000 9 N 7.602989 10.711361 12.827326 0.000000 10 C 3.191586 2.944979 4.383291 10.308786 0.000000 11 C 2.483671 4.438955 5.826021 10.025385 1.556564 12 C 3.572745 2.419647 3.596795 10.386572 1.549803 13 C 4.631692 3.311053 4.126078 11.734080 1.531795 14 C 3.004900 5.364845 6.865425 10.068977 2.546778 15 C 1.297584 4.891475 6.464357 8.861626 2.529165 16 C 5.501402 4.151970 4.298107 12.859568 2.570196 17 C 5.440970 3.591595 4.418411 12.085599 2.544944 18 C 1.375823 5.983262 7.794257 6.859148 4.382546 19 C 6.832454 5.041690 4.745011 14.147219 3.860749 20 C 6.783290 4.578754 4.853636 13.434839 3.840051 21 C 6.066324 2.199277 1.324117 12.362714 3.507509 22 C 2.314980 6.420733 7.942736 7.767851 4.752845 23 C 7.361005 5.195473 4.986984 14.384799 4.326867 24 C 2.449025 6.710626 8.679482 5.391680 5.485187 25 C 6.431874 1.323533 1.353619 11.835509 4.039402 26 C 3.734624 7.912158 9.801428 4.832237 6.782323 27 C 2.828279 6.496314 8.632322 4.832420 5.530753 28 C 4.870113 8.774383 10.745489 3.509834 7.877418 29 C 4.212325 7.516895 9.686582 3.509810 6.824481 30 C 5.063523 8.600202 10.695505 2.592083 7.898324 31 C 6.457913 9.735037 11.847741 1.163542 9.214612 32 H 3.327894 4.925397 5.933821 10.929958 2.141559 33 H 3.000434 2.717707 4.208963 9.420063 2.165608 34 H 4.023566 3.298855 3.917489 11.049658 2.202788 35 H 2.763990 5.292212 7.051645 9.268276 2.819133 36 H 4.039181 5.459876 6.747692 11.021120 2.763117 37 H 3.251507 6.374387 7.830326 10.136847 3.497033 38 H 3.753008 1.945193 4.033887 9.616683 1.929712 39 H 5.199178 3.495540 4.751953 11.358417 2.709199 40 H 7.576917 5.866845 5.274468 15.005925 4.724298 41 H 7.518923 5.168060 5.457013 13.821197 4.711607 42 H 6.403859 3.227053 2.154187 12.974778 3.908555 43 H 3.358849 7.255305 8.681810 7.737868 5.765821 44 H 7.143300 2.102552 2.149692 12.022908 4.873377 45 H 4.093524 8.333501 10.074470 5.636253 7.082660 46 H 2.452785 5.727496 7.916654 5.653367 4.738537 47 H 5.836832 9.736215 11.649051 3.491093 8.862902 48 H 4.846227 7.645058 9.864054 3.490993 7.149107 11 12 13 14 15 11 C 0.000000 12 C 2.547194 0.000000 13 C 2.520783 2.520305 0.000000 14 C 1.529714 3.905736 3.060853 0.000000 15 C 1.502805 2.892174 3.854885 2.489393 0.000000 16 C 3.163060 3.070289 1.395404 3.827737 4.486882 17 C 3.560916 3.635292 1.395891 3.611266 4.890549 18 C 3.665149 4.404546 5.861320 4.277470 2.217208 19 C 4.445747 4.370780 2.449854 4.851581 5.829249 20 C 4.740762 4.792046 2.440274 4.674946 6.151928 21 C 4.804010 2.523874 3.402396 5.991808 5.401202 22 C 3.912923 4.503513 6.154323 4.781285 2.437238 23 C 5.074383 5.062625 2.795210 5.183400 6.522125 24 C 4.924555 5.528552 6.982911 5.317701 3.578047 25 C 5.570301 3.465728 4.006341 6.469704 6.136006 26 C 6.153784 6.681734 8.288734 6.582171 4.721981 27 C 5.200905 5.763484 6.971557 5.366034 4.115946 28 C 7.344114 7.808612 9.383192 7.654889 5.970185 29 C 6.562499 7.035892 8.237123 6.632597 5.501436 30 C 7.522365 7.965675 9.363360 7.679442 6.298510 31 C 8.895536 9.288473 10.657194 8.982501 7.708703 32 H 1.094770 2.806676 2.638750 2.154733 2.114115 33 H 2.845243 1.092470 3.455595 4.188146 2.618196 34 H 2.745562 1.088790 2.861043 4.219456 3.077126 35 H 2.164007 4.187796 3.522252 1.090995 2.739860 36 H 2.169345 4.235430 2.686645 1.093186 3.442184 37 H 2.165052 4.704747 4.007870 1.093083 2.733410 38 H 3.225322 2.418285 2.702930 3.785972 3.728888 39 H 3.745956 3.881329 2.131168 3.614611 4.907312 40 H 5.161858 5.049999 3.426979 5.636408 6.479632 41 H 5.623941 5.704547 3.426547 5.379768 7.007002 42 H 4.969753 2.862375 3.712098 6.238778 5.568444 43 H 4.949680 5.363612 7.153047 5.830971 3.498218 44 H 6.419497 4.448468 4.798298 7.183103 6.978463 45 H 6.339225 6.868871 8.570417 6.882012 4.848834 46 H 4.547411 5.148030 6.111488 4.616906 3.709307 47 H 8.285362 8.720831 10.375396 8.626590 6.868125 48 H 7.027942 7.463220 8.476784 6.968393 6.135632 16 17 18 19 20 16 C 0.000000 17 C 2.374538 0.000000 18 C 6.620663 6.751722 0.000000 19 C 1.385812 2.786127 7.983729 0.000000 20 C 2.762032 1.392004 8.096728 2.428519 0.000000 21 C 3.440205 4.090751 6.840869 4.147634 4.710245 22 C 6.648532 7.242999 1.373367 8.011398 8.523742 23 C 2.370394 2.387634 8.613960 1.388715 1.387840 24 C 7.881270 7.709949 1.467743 9.232682 9.085749 25 C 4.602750 4.080403 7.280205 5.197896 4.728285 26 C 9.107132 9.076890 2.508176 10.473808 10.449688 27 C 8.053771 7.461019 2.478569 9.350823 8.835726 28 C 10.293576 10.057576 3.777456 11.650009 11.440410 29 C 9.370171 8.619852 3.758532 10.646950 9.980209 30 C 10.414686 9.856622 4.267105 11.731999 11.231185 31 C 11.754330 11.065542 5.695620 13.054710 12.427173 32 H 2.755245 3.857100 4.315319 3.989312 4.830424 33 H 4.123379 4.468655 3.613474 5.446798 5.718562 34 H 2.909218 4.161203 4.714219 4.189140 5.155999 35 H 4.550880 3.809503 4.074984 5.572545 4.968463 36 H 3.362078 2.986506 5.339630 4.148905 3.837202 37 H 4.552751 4.616820 4.323205 5.521851 5.572811 38 H 3.982281 2.865908 4.858780 5.029437 4.178351 39 H 3.355154 1.084346 6.524318 3.870420 2.149176 40 H 2.154297 3.869939 8.651791 1.083860 3.414792 41 H 3.846550 2.167052 8.857374 3.404501 1.084611 42 H 3.348729 4.591686 7.110324 3.981449 5.090682 43 H 7.567275 8.278754 2.219666 8.921921 9.548257 44 H 5.483414 4.605219 7.995599 5.957959 5.139406 45 H 9.246257 9.484474 2.740854 10.618378 10.833898 46 H 7.274782 6.488124 2.666041 8.525674 7.851012 47 H 11.235016 11.094803 4.655290 12.601261 12.476998 48 H 9.697453 8.689304 4.628190 10.915678 10.012198 21 22 23 24 25 21 C 0.000000 22 C 6.853657 0.000000 23 C 4.712212 8.835085 0.000000 24 C 7.861247 2.536284 9.745627 0.000000 25 C 2.089826 7.649495 5.229323 8.001577 0.000000 26 C 8.958369 3.029972 11.059448 1.403618 9.172007 27 C 7.983532 3.768001 9.670171 1.403632 7.769073 28 C 10.005579 4.411532 12.148688 2.425133 10.007500 29 C 9.139759 4.951074 10.892805 2.425991 8.734041 30 C 10.090154 5.212380 12.076296 2.799598 9.810956 31 C 11.325662 6.617208 13.335706 4.228138 10.897059 32 H 4.798173 4.233837 4.857301 5.688912 5.924707 33 H 3.247142 3.774992 6.101334 4.632430 3.890006 34 H 2.645734 4.497455 5.139762 5.982608 4.132591 35 H 6.305075 4.871672 5.719315 4.863802 6.452154 36 H 5.962061 5.803310 4.322909 6.374989 6.415351 37 H 6.876401 4.698085 5.948912 5.369816 7.496849 38 H 3.671276 5.579431 5.075737 5.537333 3.129297 39 H 4.554692 7.206295 3.375021 7.310162 4.103105 40 H 4.638021 8.530889 2.164080 9.965817 5.932530 41 H 5.520245 9.389941 2.146724 9.746263 5.203625 42 H 1.080765 6.922120 4.804162 8.248635 3.149723 43 H 7.583693 1.081201 9.807922 2.945717 8.442808 44 H 3.135175 8.478393 5.777712 8.580230 1.081215 45 H 9.137823 2.738836 11.322844 2.164539 9.575961 46 H 7.324560 4.028747 8.748847 2.148159 7.000640 47 H 10.888970 5.076689 13.148998 3.409854 10.950441 48 H 9.441629 5.892600 11.027791 3.411068 8.806960 26 27 28 29 30 26 C 0.000000 27 C 2.418033 0.000000 28 C 1.385734 2.792242 0.000000 29 C 2.793146 1.386298 2.430942 0.000000 30 C 2.411896 2.411153 1.403377 1.402440 0.000000 31 C 3.717223 3.717195 2.451704 2.451531 1.428541 32 H 6.810073 6.134622 8.076259 7.512953 8.386265 33 H 5.733749 4.911595 6.827709 6.151137 7.009680 34 H 7.026224 6.428517 8.246105 7.741598 8.564263 35 H 6.186913 4.661120 7.124850 5.841617 6.979376 36 H 7.660299 6.340625 8.714735 7.574551 8.679997 37 H 6.508927 5.574042 7.605508 6.818071 7.742995 38 H 6.876208 5.164278 7.723524 6.240608 7.449710 39 H 8.704375 6.881775 9.575873 7.946680 9.241931 40 H 11.150445 10.190980 12.376035 11.515141 12.546155 41 H 11.133279 9.364129 12.048229 10.426705 11.729679 42 H 9.281010 8.531373 10.410117 9.745490 10.623804 43 H 2.927714 4.310755 4.259428 5.311819 5.292325 44 H 9.753420 8.197340 10.480690 9.043878 10.158160 45 H 1.085280 3.406946 2.133589 3.878294 3.390379 46 H 3.396516 1.084712 3.876858 2.149170 3.398974 47 H 2.149344 3.877440 1.085227 3.413107 2.159962 48 H 3.878465 2.150585 3.413196 1.085339 2.158937 31 32 33 34 35 31 C 0.000000 32 H 9.785013 0.000000 33 H 8.324606 3.301147 0.000000 34 H 9.927273 2.578230 1.778458 0.000000 35 H 8.218623 3.061668 4.289748 4.727846 0.000000 36 H 9.954892 2.501144 4.743177 4.520071 1.775669 37 H 9.048811 2.483775 4.906146 4.855872 1.774301 38 H 8.615009 4.033244 2.566831 3.473982 3.486900 39 H 10.381765 4.310411 4.507649 4.621273 3.490944 40 H 13.895853 4.521255 6.126034 4.662599 6.452623 41 H 12.859871 5.808678 6.569883 6.159442 5.525903 42 H 11.907111 4.727353 3.640786 2.544154 6.712315 43 H 6.626311 5.172446 4.590143 5.262719 5.934467 44 H 11.149994 6.857743 4.779995 5.184204 7.047396 45 H 4.583093 6.842138 5.945791 7.049432 6.646311 46 H 4.597627 5.563471 4.412508 5.915667 3.818585 47 H 2.673678 8.956944 7.722983 9.092350 8.140705 48 H 2.673375 8.041939 6.637397 8.267489 6.066988 36 37 38 39 40 36 H 0.000000 37 H 1.774337 0.000000 38 H 3.983259 4.821808 0.000000 39 H 3.133894 4.672237 2.394337 0.000000 40 H 4.961049 6.180721 6.006685 4.954203 0.000000 41 H 4.505230 6.274408 4.731268 2.501087 4.303182 42 H 6.196219 7.016440 4.496894 5.225351 4.235117 43 H 6.849424 5.675438 6.556188 8.260883 9.376172 44 H 7.091428 8.242534 3.647994 4.459618 6.723860 45 H 7.968837 6.710226 7.411042 9.223453 11.207552 46 H 5.514591 4.975611 4.242599 5.854105 9.416509 47 H 9.699362 8.513713 8.759309 10.638323 13.290987 48 H 7.822446 7.238168 6.325275 7.910819 11.840395 41 42 43 44 45 41 H 0.000000 42 H 5.990401 0.000000 43 H 10.432752 7.586358 0.000000 44 H 5.408529 4.166881 9.274225 0.000000 45 H 11.589794 9.339957 2.281937 10.239751 0.000000 46 H 8.334785 7.935160 4.777084 7.400308 4.298877 47 H 13.105416 11.248884 4.716330 11.432847 2.459526 48 H 10.352258 10.136505 6.331569 8.996429 4.963581 46 47 48 46 H 0.000000 47 H 4.962072 0.000000 48 H 2.484814 4.307703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866133 0.0627941 0.0601837 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1494092537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0951499863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000037 -0.000007 0.000016 Rot= 1.000000 -0.000022 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3022 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1336 232. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266091 A.U. after 6 cycles NFock= 6 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 0.000005229 -0.000007170 -0.000007272 2 9 0.000006447 0.000001371 -0.000003002 3 9 -0.000014327 -0.000000526 -0.000001641 4 8 0.000003314 0.000002873 -0.000009492 5 7 -0.000013272 0.000016532 0.000019414 6 7 -0.000003543 0.000001131 0.000005435 7 7 -0.000002036 -0.000003469 -0.000000477 8 7 0.000000542 0.000001034 -0.000001826 9 7 -0.000012119 0.000008060 0.000009170 10 6 -0.000010951 -0.000009044 0.000008796 11 6 0.000003883 0.000009423 -0.000005948 12 6 0.000000941 -0.000009122 -0.000006582 13 6 -0.000001561 -0.000000085 -0.000000955 14 6 -0.000001083 0.000001397 0.000006192 15 6 0.000004164 0.000002748 -0.000002193 16 6 0.000014220 0.000000422 0.000005654 17 6 0.000005477 0.000000267 0.000006495 18 6 0.000009398 0.000004047 0.000000107 19 6 -0.000018700 -0.000000103 -0.000014056 20 6 -0.000008632 -0.000001200 -0.000000338 21 6 0.000012810 -0.000013403 -0.000004582 22 6 -0.000003417 -0.000003524 -0.000001881 23 6 0.000021359 0.000001833 0.000016548 24 6 -0.000004128 -0.000004307 -0.000008476 25 6 0.000005207 0.000001326 0.000006740 26 6 -0.000002451 0.000003963 -0.000011506 27 6 0.000000135 -0.000007811 0.000013970 28 6 -0.000008643 0.000002101 -0.000012258 29 6 0.000006305 0.000002464 0.000001495 30 6 -0.000003888 0.000006636 0.000009729 31 6 0.000019217 -0.000012680 -0.000028066 32 1 -0.000004966 0.000000744 0.000006252 33 1 0.000002875 -0.000001810 -0.000000989 34 1 -0.000002568 -0.000001447 0.000002647 35 1 -0.000002110 0.000001819 0.000001048 36 1 -0.000003402 -0.000000835 -0.000004510 37 1 0.000000986 -0.000003047 -0.000004595 38 1 0.000001219 0.000004346 0.000000835 39 1 -0.000001998 0.000002340 0.000001474 40 1 0.000004252 -0.000000141 0.000003306 41 1 0.000000291 0.000002123 0.000004183 42 1 -0.000001442 -0.000001218 0.000005089 43 1 0.000001176 -0.000001783 -0.000002189 44 1 -0.000002941 0.000002147 0.000004971 45 1 0.000001453 -0.000001695 0.000001560 46 1 -0.000003060 0.000001620 -0.000004305 47 1 0.000000706 -0.000000113 -0.000003118 48 1 -0.000000367 0.000001766 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028066 RMS 0.000007065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021456 RMS 0.000003920 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= -2.58D-08 DEPred=-3.27D-08 R= 7.87D-01 Trust test= 7.87D-01 RLast= 2.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00179 0.00360 0.00483 0.00665 0.00716 Eigenvalues --- 0.01011 0.01024 0.01326 0.01515 0.01642 Eigenvalues --- 0.01706 0.01806 0.01814 0.01985 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02170 0.02178 0.02189 0.02197 0.02201 Eigenvalues --- 0.02219 0.02223 0.02243 0.02249 0.02261 Eigenvalues --- 0.02355 0.02422 0.02487 0.02505 0.02725 Eigenvalues --- 0.02745 0.03835 0.04281 0.04910 0.05156 Eigenvalues --- 0.05570 0.05654 0.05689 0.05903 0.06441 Eigenvalues --- 0.06815 0.07843 0.08527 0.09205 0.12715 Eigenvalues --- 0.14768 0.15806 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16086 0.16196 0.16289 0.16979 Eigenvalues --- 0.17384 0.19043 0.20385 0.21980 0.22330 Eigenvalues --- 0.22716 0.23012 0.23475 0.23990 0.24197 Eigenvalues --- 0.24346 0.24661 0.24793 0.24985 0.25002 Eigenvalues --- 0.25081 0.25151 0.25656 0.26013 0.27339 Eigenvalues --- 0.27679 0.29225 0.29376 0.29633 0.31132 Eigenvalues --- 0.32143 0.32849 0.33588 0.34228 0.34447 Eigenvalues --- 0.34454 0.34512 0.34730 0.34854 0.35326 Eigenvalues --- 0.35338 0.35351 0.35407 0.35457 0.35502 Eigenvalues --- 0.35579 0.35888 0.35893 0.36034 0.36077 Eigenvalues --- 0.36944 0.41093 0.41531 0.41718 0.42306 Eigenvalues --- 0.42850 0.43432 0.44983 0.45487 0.46120 Eigenvalues --- 0.46575 0.46765 0.47388 0.47503 0.47833 Eigenvalues --- 0.48075 0.48663 0.48940 0.50858 0.52077 Eigenvalues --- 0.52899 0.53487 0.55841 0.56829 0.60778 Eigenvalues --- 0.62821 0.65674 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.86654335D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25171 0.12285 -0.49496 0.12041 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040125 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30549 -0.00000 0.00007 -0.00002 0.00004 3.30553 R2 3.23622 -0.00000 -0.00001 -0.00000 -0.00002 3.23620 R3 2.55784 -0.00000 0.00002 -0.00001 0.00001 2.55785 R4 2.53736 0.00001 -0.00003 0.00003 -0.00000 2.53736 R5 2.66290 0.00001 -0.00005 0.00003 -0.00001 2.66288 R6 1.84559 0.00000 -0.00001 0.00001 -0.00000 1.84559 R7 2.55270 0.00000 -0.00001 0.00000 -0.00001 2.55269 R8 2.73025 0.00000 -0.00003 0.00003 0.00000 2.73025 R9 2.53371 -0.00001 0.00001 -0.00002 -0.00001 2.53369 R10 2.45208 -0.00001 -0.00002 -0.00000 -0.00002 2.45206 R11 2.59993 0.00000 0.00003 -0.00000 0.00003 2.59995 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00001 2.50111 R13 2.50222 0.00000 -0.00000 0.00000 0.00000 2.50222 R14 2.55797 -0.00000 0.00002 -0.00001 0.00001 2.55798 R15 2.19878 -0.00001 0.00001 -0.00001 -0.00000 2.19878 R16 2.94148 -0.00001 0.00005 -0.00002 0.00003 2.94151 R17 2.92870 -0.00000 -0.00003 0.00002 -0.00001 2.92870 R18 2.89467 -0.00001 -0.00000 0.00000 0.00000 2.89468 R19 2.89074 -0.00000 -0.00001 0.00001 -0.00000 2.89074 R20 2.83989 0.00000 -0.00002 0.00001 -0.00001 2.83988 R21 2.06882 0.00001 -0.00001 0.00001 0.00000 2.06882 R22 2.06447 0.00000 0.00000 0.00000 0.00001 2.06448 R23 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63693 -0.00001 -0.00002 -0.00000 -0.00003 2.63691 R25 2.63785 -0.00001 0.00002 -0.00001 0.00001 2.63786 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00001 2.06563 R29 2.61880 0.00001 0.00000 0.00001 0.00002 2.61882 R30 2.63051 0.00000 -0.00002 0.00001 -0.00001 2.63050 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59529 -0.00000 -0.00000 -0.00000 -0.00000 2.59528 R33 2.77363 -0.00000 -0.00001 -0.00001 -0.00001 2.77362 R34 2.62429 -0.00001 -0.00000 -0.00002 -0.00002 2.62427 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62264 -0.00000 0.00002 -0.00001 0.00001 2.62265 R37 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00001 0.00000 -0.00001 -0.00001 2.65245 R41 2.65248 -0.00001 -0.00000 -0.00001 -0.00001 2.65247 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61866 -0.00000 0.00001 -0.00001 0.00001 2.61866 R44 2.05088 0.00000 -0.00001 0.00001 0.00000 2.05088 R45 2.61972 0.00001 0.00000 0.00001 0.00001 2.61973 R46 2.04981 0.00000 -0.00000 0.00001 0.00000 2.04981 R47 2.65200 -0.00001 -0.00001 -0.00001 -0.00001 2.65199 R48 2.05078 0.00000 -0.00001 0.00000 -0.00000 2.05078 R49 2.65023 -0.00001 0.00000 -0.00001 -0.00000 2.65022 R50 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05099 R51 2.69955 0.00001 -0.00001 0.00002 0.00001 2.69956 A1 1.56207 0.00000 -0.00002 0.00001 -0.00001 1.56206 A2 1.85973 0.00000 0.00003 -0.00001 0.00002 1.85976 A3 2.09170 -0.00001 -0.00003 0.00001 -0.00002 2.09168 A4 1.91267 0.00000 0.00000 0.00001 0.00001 1.91268 A5 2.26707 0.00000 0.00005 -0.00001 0.00003 2.26711 A6 1.95533 0.00000 0.00000 0.00001 0.00001 1.95535 A7 1.79111 -0.00000 0.00001 -0.00001 0.00000 1.79111 A8 1.79066 0.00000 0.00001 -0.00000 0.00000 1.79066 A9 1.87897 0.00000 0.00004 -0.00002 0.00002 1.87900 A10 1.90089 0.00000 -0.00001 0.00003 0.00002 1.90091 A11 1.93597 0.00000 -0.00003 0.00004 0.00001 1.93598 A12 1.92279 -0.00000 0.00002 -0.00007 -0.00005 1.92274 A13 1.90963 -0.00000 -0.00002 -0.00000 -0.00002 1.90961 A14 1.91533 0.00000 -0.00000 0.00002 0.00001 1.91534 A15 1.94104 -0.00000 -0.00002 0.00002 0.00000 1.94104 A16 1.94621 0.00000 -0.00000 -0.00001 -0.00002 1.94619 A17 1.85783 -0.00000 -0.00001 -0.00001 -0.00002 1.85781 A18 1.92591 0.00000 -0.00001 0.00001 0.00000 1.92592 A19 1.90680 0.00000 0.00001 0.00001 0.00002 1.90681 A20 1.88359 -0.00000 0.00003 -0.00002 0.00001 1.88361 A21 1.91740 0.00001 -0.00008 0.00011 0.00003 1.91743 A22 1.90175 -0.00000 -0.00001 -0.00000 -0.00001 1.90174 A23 1.88251 -0.00000 0.00006 -0.00006 0.00000 1.88252 A24 1.89992 -0.00000 -0.00002 0.00001 -0.00001 1.89991 A25 1.95499 -0.00000 0.00006 -0.00005 0.00001 1.95500 A26 1.90661 0.00000 -0.00002 -0.00000 -0.00002 1.90660 A27 2.14231 -0.00001 0.00005 -0.00003 0.00002 2.14233 A28 2.10621 0.00001 -0.00004 0.00003 -0.00001 2.10620 A29 2.03461 0.00000 -0.00002 0.00001 -0.00001 2.03460 A30 1.92338 -0.00000 0.00002 -0.00002 -0.00000 1.92338 A31 1.92849 0.00000 -0.00001 0.00002 0.00001 1.92851 A32 1.92267 0.00001 -0.00002 0.00003 0.00002 1.92268 A33 1.89846 -0.00000 -0.00000 -0.00001 -0.00001 1.89845 A34 1.89644 -0.00000 0.00000 -0.00001 -0.00001 1.89644 A35 1.89371 -0.00000 0.00000 -0.00001 -0.00001 1.89370 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D97 3.13903 -0.00000 0.00000 -0.00002 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00002 -0.00002 -0.00000 -0.00252 D99 -0.00250 0.00000 -0.00001 0.00001 -0.00000 -0.00250 D100 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D101 -3.13166 0.00000 -0.00004 0.00003 -0.00001 -3.13168 D102 0.02265 -0.00000 -0.00006 0.00001 -0.00006 0.02260 D103 0.00796 -0.00000 -0.00001 -0.00003 -0.00004 0.00792 D104 -3.12091 -0.00000 -0.00004 -0.00005 -0.00008 -3.12099 D105 3.13341 -0.00000 0.00003 -0.00002 0.00001 3.13341 D106 -0.00457 -0.00000 0.00003 -0.00002 0.00001 -0.00456 D107 -0.00627 0.00000 0.00001 0.00003 0.00003 -0.00623 D108 3.13895 0.00000 0.00001 0.00003 0.00003 3.13898 D109 -0.00432 -0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D111 3.12473 0.00000 0.00003 0.00002 0.00005 3.12478 D112 -0.01054 0.00000 0.00003 0.00001 0.00004 -0.01050 D113 0.00096 0.00000 0.00001 -0.00000 0.00000 0.00096 D114 -3.13835 -0.00000 -0.00001 -0.00000 -0.00002 -3.13837 D115 3.13887 0.00000 0.00000 -0.00000 0.00000 3.13888 D116 -0.00044 -0.00000 -0.00001 -0.00000 -0.00002 -0.00046 D117 -0.00112 0.00000 0.00001 0.00002 0.00003 -0.00109 D118 -3.13992 0.00000 0.00000 0.00002 0.00002 -3.13989 D119 3.13418 0.00000 0.00001 0.00003 0.00004 3.13422 D120 -0.00462 0.00000 0.00000 0.00003 0.00003 -0.00459 D121 0.00279 -0.00000 -0.00001 -0.00002 -0.00003 0.00275 D122 3.14159 -0.00000 -0.00001 -0.00002 -0.00003 3.14156 D123 -3.14107 -0.00000 0.00001 -0.00002 -0.00001 -3.14109 D124 -0.00227 -0.00000 0.00001 -0.00002 -0.00001 -0.00228 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002154 0.000006 NO RMS Displacement 0.000401 0.000004 NO Predicted change in Energy=-1.850332D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761776 -1.631215 2.627460 2 9 0 -3.562804 -1.018601 1.751295 3 9 0 -6.953511 -0.907034 -1.481243 4 8 0 -0.769990 0.275932 -1.203312 5 7 0 -2.139537 1.986234 0.764028 6 7 0 1.556536 -1.068351 0.257560 7 7 0 -1.856116 2.696721 -0.349350 8 7 0 -3.726999 3.486382 0.631811 9 7 0 8.614234 0.926707 -1.746042 10 6 0 -1.497954 -0.215980 -0.101606 11 6 0 -0.872931 -1.582264 0.305275 12 6 0 -1.382373 0.793941 1.068256 13 6 0 -2.971805 -0.418790 -0.466338 14 6 0 -0.801991 -2.535968 -0.888641 15 6 0 0.489445 -1.405354 0.914402 16 6 0 -3.934416 -0.803851 0.467590 17 6 0 -3.417777 -0.208298 -1.772221 18 6 0 2.656061 -0.963648 1.077931 19 6 0 -5.274505 -0.974589 0.158543 20 6 0 -4.752263 -0.368440 -2.134384 21 6 0 -3.261474 2.459109 1.325560 22 6 0 2.411875 -1.232089 2.402485 23 6 0 -5.660303 -0.749197 -1.156320 24 6 0 3.943302 -0.572039 0.491502 25 6 0 -2.836905 3.584770 -0.383253 26 6 0 5.139968 -0.646464 1.221286 27 6 0 3.983104 -0.108149 -0.832653 28 6 0 6.342994 -0.260571 0.652002 29 6 0 5.180728 0.278892 -1.413796 30 6 0 6.368310 0.205638 -0.671424 31 6 0 7.606147 0.602732 -1.263723 32 1 0 -1.530804 -2.008747 1.069368 33 1 0 -0.331952 1.064195 1.198940 34 1 0 -1.766002 0.383667 2.000975 35 1 0 -0.133580 -2.134943 -1.651972 36 1 0 -1.793723 -2.674740 -1.327130 37 1 0 -0.424057 -3.510924 -0.570105 38 1 0 -0.985825 1.225504 -1.277901 39 1 0 -2.686372 0.083265 -2.517770 40 1 0 -5.988758 -1.270336 0.918231 41 1 0 -5.088647 -0.203093 -3.152168 42 1 0 -3.687422 2.036262 2.224351 43 1 0 3.095094 -1.207049 3.240089 44 1 0 -2.901444 4.328165 -1.165700 45 1 0 5.137615 -1.019875 2.240302 46 1 0 3.057531 -0.053742 -1.395645 47 1 0 7.264754 -0.322487 1.221421 48 1 0 5.204361 0.639533 -2.437190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454768 0.000000 3 F 8.771062 4.686005 0.000000 4 O 4.545144 4.266770 6.301792 0.000000 5 N 4.997593 3.468345 6.048685 2.944693 0.000000 6 N 2.562204 5.333045 8.687368 3.058426 4.821613 7 N 5.869054 4.596641 6.344420 2.787318 1.350825 8 N 7.093767 4.644898 5.846151 4.734825 2.188142 9 N 9.345137 12.817794 15.677608 9.422406 11.093540 10 C 3.815373 2.888087 5.669573 1.409136 2.451672 11 C 2.840283 3.105496 6.373463 2.395689 3.814305 12 C 3.593031 2.916527 6.358525 2.409018 1.444789 13 C 4.998119 2.372119 4.137921 2.423584 2.826767 14 C 3.953089 4.110202 6.391072 2.829633 4.997065 15 C 1.749213 4.155802 7.834859 2.982887 4.293836 16 C 5.234863 1.353555 3.594931 3.737838 3.330772 17 C 6.233021 3.618396 3.615842 2.751165 3.589210 18 C 2.536731 6.255456 9.944669 4.298658 5.638980 19 C 6.554647 2.338528 2.347876 4.869199 4.354436 20 C 7.394213 4.115340 2.358425 4.140121 4.557589 21 C 5.883217 3.516606 5.730637 4.167607 1.340773 22 C 1.712525 6.013852 10.143937 5.039858 5.810120 23 C 7.505867 3.595317 1.342712 4.996824 4.854494 24 C 3.975711 7.624181 11.079010 5.080017 6.604541 25 C 7.015796 5.125841 6.190988 3.986608 2.087557 26 C 4.702726 8.726835 12.394507 6.454232 7.754443 27 C 4.966796 8.027854 10.984918 4.782971 6.665025 28 C 6.077096 9.995394 13.482051 7.370521 8.775762 29 C 6.285491 9.388858 12.192240 5.954441 7.825868 30 C 6.759430 10.295404 13.392712 7.158434 8.809909 31 C 8.183962 11.681803 14.639342 8.382728 10.050084 32 H 2.797518 2.361025 6.093040 3.311143 4.052611 33 H 3.240702 3.883496 7.410410 2.565941 2.075251 34 H 3.292704 2.292857 6.379812 3.357246 2.058589 35 H 4.401016 4.958631 6.931692 2.533502 5.181217 36 H 4.822686 3.917799 5.456368 3.125672 5.120274 37 H 3.894089 4.631664 7.088313 3.854984 5.911136 38 H 5.144590 4.566493 6.340532 0.976645 2.465610 39 H 6.426707 4.495237 4.501506 2.331831 3.832821 40 H 6.972905 2.577327 2.611554 5.841868 5.044356 41 H 8.346921 5.199730 2.601007 4.762174 5.369077 42 H 5.779987 3.093784 5.749936 4.833120 2.128614 43 H 2.449409 6.824927 11.106550 6.073049 6.612813 44 H 7.957478 6.126513 6.627679 4.578766 3.128737 45 H 4.435267 8.714151 12.651401 6.959698 8.010806 46 H 4.893290 7.393444 10.047705 3.846504 5.986251 47 H 6.780740 10.862843 14.484652 8.413950 9.694333 48 H 7.109398 9.856774 12.293069 6.111263 8.123683 6 7 8 9 10 6 N 0.000000 7 N 5.117646 0.000000 8 N 6.985801 2.255315 0.000000 9 N 7.603010 10.710365 12.826229 0.000000 10 C 3.191465 2.945078 4.383381 10.308552 0.000000 11 C 2.483686 4.439020 5.826106 10.025425 1.556579 12 C 3.572471 2.419630 3.596804 10.386050 1.549799 13 C 4.631613 3.311323 4.126333 11.733895 1.531796 14 C 3.005050 5.364984 6.865578 10.069287 2.546789 15 C 1.297574 4.891395 6.464313 8.861640 2.529157 16 C 5.501330 4.152196 4.298383 12.859378 2.570200 17 C 5.440909 3.592003 4.418784 12.085454 2.544943 18 C 1.375837 5.982907 7.793924 6.859161 4.382483 19 C 6.832402 5.042009 4.745422 14.147064 3.860764 20 C 6.783231 4.579217 4.854138 13.434710 3.840047 21 C 6.066039 2.199276 1.324119 12.361854 3.507550 22 C 2.314977 6.420584 7.942609 7.767878 4.752863 23 C 7.360957 5.195901 4.987505 14.384673 4.326880 24 C 2.449021 6.710073 8.678940 5.391701 5.485054 25 C 6.431524 1.323528 1.353625 11.834318 4.039532 26 C 3.734668 7.911320 9.800562 4.832228 6.782136 27 C 2.828212 6.495950 8.631976 4.832450 5.530646 28 C 4.870141 8.773465 10.744526 3.509811 7.877206 29 C 4.212275 7.516390 9.686078 3.509845 6.824334 30 C 5.063519 8.599442 10.694717 2.592088 7.898136 31 C 6.457910 9.734233 11.846885 1.163542 9.214416 32 H 3.327919 4.925446 5.933901 10.930014 2.141558 33 H 3.000056 2.717613 4.208916 9.419451 2.165601 34 H 4.023321 3.298843 3.917520 11.049177 2.202787 35 H 2.764132 5.292346 7.051782 9.268592 2.819143 36 H 4.039302 5.460086 6.747921 11.021409 2.763131 37 H 3.251760 6.374510 7.830474 10.137362 3.497056 38 H 3.752734 1.945274 4.033932 9.616109 1.929721 39 H 5.199129 3.495929 4.752260 11.358285 2.709195 40 H 7.576856 5.867114 5.274842 15.005756 4.724304 41 H 7.518868 5.168556 5.457546 13.821092 4.711600 42 H 6.403592 3.227046 2.154205 12.974046 3.908509 43 H 3.358850 7.255203 8.681726 7.737914 5.765867 44 H 7.142944 2.102557 2.149694 12.021545 4.873534 45 H 4.093622 8.332566 10.073479 5.636221 7.082482 46 H 2.452652 5.727452 7.916622 5.653407 4.738491 47 H 5.836873 9.735153 11.647908 3.491048 8.862663 48 H 4.846150 7.644699 9.863696 3.491044 7.148977 11 12 13 14 15 11 C 0.000000 12 C 2.547160 0.000000 13 C 2.520780 2.520316 0.000000 14 C 1.529713 3.905712 3.060863 0.000000 15 C 1.502798 2.892105 3.854868 2.489390 0.000000 16 C 3.163062 3.070288 1.395390 3.827752 4.486869 17 C 3.560900 3.635335 1.395897 3.611246 4.890528 18 C 3.665170 4.404335 5.861273 4.277584 2.217222 19 C 4.445745 4.370809 2.449860 4.851585 5.829236 20 C 4.740730 4.792097 2.440275 4.674901 6.151893 21 C 4.804042 2.523888 3.402516 5.991874 5.401159 22 C 3.912910 4.503475 6.154317 4.781270 2.437242 23 C 5.074366 5.062677 2.795221 5.183377 6.522103 24 C 4.924565 5.528233 6.982811 5.317858 3.578043 25 C 5.570413 3.465728 4.006693 6.469910 6.135947 26 C 6.153841 6.681251 8.288594 6.582469 4.722019 27 C 5.200863 5.763294 6.971474 5.366057 4.115896 28 C 7.344159 7.808108 9.383027 7.655183 5.970211 29 C 6.562462 7.035634 8.237004 6.632658 5.501394 30 C 7.522374 7.965279 9.363211 7.679635 6.298507 31 C 8.895546 9.288066 10.657035 8.982700 7.708702 32 H 1.094770 2.806616 2.638719 2.154746 2.114120 33 H 2.845179 1.092474 3.455607 4.188091 2.618077 34 H 2.745516 1.088789 2.861037 4.219416 3.077056 35 H 2.164003 4.187778 3.522276 1.090994 2.739843 36 H 2.169356 4.235426 2.686662 1.093189 3.442188 37 H 2.165065 4.704728 4.007877 1.093086 2.733436 38 H 3.225330 2.418254 2.703046 3.786026 3.728811 39 H 3.745950 3.881373 2.131174 3.614601 4.907301 40 H 5.161850 5.050003 3.426976 5.636414 6.479610 41 H 5.623903 5.704606 3.426547 5.379710 7.006963 42 H 4.969703 2.862371 3.712034 6.238728 5.568384 43 H 4.949661 5.363630 7.153057 5.830927 3.498221 44 H 6.419642 4.448469 4.798712 7.183369 6.978409 45 H 6.339344 6.868323 8.570292 6.882423 4.848927 46 H 4.547311 5.148021 6.111445 4.616752 3.709210 47 H 8.285426 8.720245 10.375209 8.626948 6.868164 48 H 7.027872 7.463046 8.476674 6.968362 6.135566 16 17 18 19 20 16 C 0.000000 17 C 2.374522 0.000000 18 C 6.620608 6.751698 0.000000 19 C 1.385821 2.786125 7.983688 0.000000 20 C 2.762015 1.391999 8.096697 2.428511 0.000000 21 C 3.440331 4.090934 6.840600 4.147832 4.710489 22 C 6.648505 7.243008 1.373364 8.011368 8.523728 23 C 2.370391 2.387641 8.613929 1.388706 1.387848 24 C 7.881165 7.709879 1.467735 9.232598 9.085680 25 C 4.603092 4.080932 7.279825 5.198383 4.728946 26 C 9.106991 9.076788 2.508177 10.473698 10.449596 27 C 8.053680 7.460955 2.478558 9.350749 8.835660 28 C 10.293412 10.057447 3.777460 11.649876 11.440293 29 C 9.370048 8.619751 3.758531 10.646847 9.980110 30 C 10.414537 9.856499 4.267114 11.731876 11.231071 31 C 11.754170 11.065407 5.695633 13.054576 12.427048 32 H 2.755224 3.857060 4.315338 3.989283 4.830365 33 H 4.123375 4.468708 3.613172 5.446825 5.718623 34 H 2.909208 4.161225 4.714012 4.189154 5.156027 35 H 4.550901 3.809510 4.075095 5.572566 4.968449 36 H 3.362115 2.986469 5.339731 4.148925 3.837139 37 H 4.552765 4.616793 4.323398 5.521844 5.572749 38 H 3.982363 2.866101 4.858566 5.029568 4.178550 39 H 3.355140 1.084346 6.524315 3.870418 2.149169 40 H 2.154299 3.869936 8.651731 1.083859 3.414791 41 H 3.846532 2.167046 8.857352 3.404490 1.084609 42 H 3.348651 4.591661 7.110100 3.981410 5.090683 43 H 7.567254 8.278782 2.219666 8.921892 9.548258 44 H 5.483818 4.605862 7.995188 5.958543 5.140232 45 H 9.246130 9.484394 2.740872 10.618287 10.833833 46 H 7.274725 6.488089 2.666024 8.525624 7.850965 47 H 11.234829 11.094656 4.655290 12.601109 12.476868 48 H 9.697337 8.689203 4.628185 10.915578 10.012096 21 22 23 24 25 21 C 0.000000 22 C 6.853583 0.000000 23 C 4.712466 8.835063 0.000000 24 C 7.860809 2.536295 9.745559 0.000000 25 C 2.089835 7.649324 5.229959 8.000967 0.000000 26 C 8.957661 3.029964 11.059359 1.403615 9.171063 27 C 7.983271 3.768039 9.670108 1.403625 7.768664 28 C 10.004806 4.411546 12.148577 2.425138 10.006445 29 C 9.139376 4.951123 10.892714 2.425999 8.733458 30 C 10.089540 5.212423 12.076189 2.799614 9.810074 31 C 11.325004 6.617258 13.335589 4.228160 10.896105 32 H 4.798186 4.233807 4.857253 5.688928 5.924815 33 H 3.247140 3.774921 6.101390 4.632011 3.889913 34 H 2.645767 4.497392 5.139793 5.982310 4.132606 35 H 6.305136 4.871664 5.719320 4.863961 6.452343 36 H 5.962170 5.803303 4.322885 6.375126 6.415653 37 H 6.876466 4.698073 5.948870 5.370091 7.497041 38 H 3.671290 5.579370 5.075921 5.536988 3.129381 39 H 4.554840 7.206330 3.375027 7.310111 4.103579 40 H 4.638184 8.530833 2.164077 9.965718 5.932966 41 H 5.520501 9.389933 2.146725 9.746208 5.204338 42 H 1.080767 6.922087 4.804162 8.248270 3.149738 43 H 7.583673 1.081201 9.807906 2.945747 8.442674 44 H 3.135182 8.478192 5.778494 8.579561 1.081215 45 H 9.137001 2.738795 11.322780 2.164542 9.574903 46 H 7.324561 4.028792 8.748803 2.148149 7.000577 47 H 10.888049 5.076684 13.148872 3.409854 10.949208 48 H 9.441372 5.892656 11.027698 3.411072 8.806534 26 27 28 29 30 26 C 0.000000 27 C 2.418013 0.000000 28 C 1.385738 2.792224 0.000000 29 C 2.793136 1.386302 2.430927 0.000000 30 C 2.411899 2.411154 1.403370 1.402438 0.000000 31 C 3.717230 3.717205 2.451703 2.451540 1.428546 32 H 6.810147 6.134585 8.076324 7.512926 8.386290 33 H 5.733129 4.911361 6.827082 6.150831 7.009200 34 H 7.025775 6.428340 8.245641 7.741363 8.563903 35 H 6.187205 4.661144 7.125137 5.841678 6.979568 36 H 7.660575 6.340633 8.715006 7.574590 8.680167 37 H 6.509424 5.574126 7.606006 6.818221 7.743342 38 H 6.875722 5.164023 7.722987 6.240266 7.449244 39 H 8.704289 6.881727 9.575757 7.946590 9.241819 40 H 11.150319 10.190893 12.375888 11.515028 12.546020 41 H 11.133205 9.364072 12.048130 10.426616 11.729579 42 H 9.280409 8.531163 10.409466 9.745181 10.623297 43 H 2.927683 4.310843 4.259445 5.311924 5.292406 44 H 9.752382 8.196878 10.479512 9.043211 10.157159 45 H 1.085280 3.406933 2.133583 3.878284 3.390375 46 H 3.396498 1.084715 3.876842 2.149173 3.398975 47 H 2.149343 3.877421 1.085225 3.413092 2.159952 48 H 3.878451 2.150590 3.413177 1.085336 2.158928 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.324125 3.301062 0.000000 34 H 9.926904 2.578149 1.778449 0.000000 35 H 8.218818 3.061675 4.289701 4.727813 0.000000 36 H 9.955069 2.501175 4.743147 4.520056 1.775662 37 H 9.049169 2.483807 4.906090 4.855832 1.774299 38 H 8.614524 4.033244 2.566770 3.473959 3.486955 39 H 10.381639 4.310384 4.507710 4.621296 3.490960 40 H 13.895709 4.521221 6.126033 4.662588 6.452642 41 H 12.859758 5.808614 6.569955 6.159476 5.525878 42 H 11.906568 4.727271 3.640819 2.544174 6.712275 43 H 6.626404 5.172396 4.590150 5.262702 5.934441 44 H 11.148898 6.857889 4.779886 5.184219 7.047645 45 H 4.583088 6.842278 5.945077 7.048910 6.646704 46 H 4.597637 5.563375 4.412510 5.915642 3.818414 47 H 2.673672 8.957033 7.722262 9.091805 8.141053 48 H 2.673379 8.041877 6.637208 8.267329 6.066952 36 37 38 39 40 36 H 0.000000 37 H 1.774338 0.000000 38 H 3.983344 4.821858 0.000000 39 H 3.133854 4.672223 2.394545 0.000000 40 H 4.961081 6.180718 6.006792 4.954199 0.000000 41 H 4.505145 6.274328 4.731482 2.501078 4.303179 42 H 6.196182 7.016396 4.496858 5.225324 4.235054 43 H 6.849389 5.675372 6.556176 8.260944 9.376108 44 H 7.091811 8.242785 3.648108 4.460215 6.724395 45 H 7.969228 6.710880 7.410533 9.223391 11.207443 46 H 5.514434 4.975447 4.242530 5.854089 9.416446 47 H 9.699702 8.514312 8.758707 10.638191 13.290821 48 H 7.822392 7.238190 6.325007 7.910726 11.840285 41 42 43 44 45 41 H 0.000000 42 H 5.990417 0.000000 43 H 10.432761 7.586390 0.000000 44 H 5.409456 4.166897 9.274052 0.000000 45 H 11.589750 9.339246 2.281776 10.238596 0.000000 46 H 8.334740 7.935167 4.777191 7.400227 4.298869 47 H 13.105307 11.248099 4.716305 11.431470 2.459509 48 H 10.352161 10.136302 6.331695 8.995930 4.963569 46 47 48 46 H 0.000000 47 H 4.962055 0.000000 48 H 2.484819 4.307684 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865860 0.0627975 0.0601854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1451655779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0909079068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000006 0.000007 0.000005 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2297 2032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1354 252. Error on total polarization charges = 0.01043 SCF Done: E(RAPFD) = -1794.26266093 A.U. after 6 cycles NFock= 6 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 -0.000000104 -0.000001833 -0.000013084 2 9 0.000003513 -0.000000098 -0.000005680 3 9 -0.000014522 -0.000001045 -0.000000896 4 8 0.000004092 0.000005380 -0.000012041 5 7 -0.000002172 0.000013612 0.000018629 6 7 0.000004709 0.000002445 0.000004400 7 7 0.000003502 -0.000003705 -0.000004081 8 7 0.000003187 0.000004256 -0.000000065 9 7 -0.000009854 -0.000012728 -0.000000166 10 6 -0.000013577 -0.000014031 0.000018286 11 6 0.000001489 0.000015165 -0.000014411 12 6 0.000002088 -0.000006634 -0.000003897 13 6 0.000002302 0.000005091 -0.000012243 14 6 -0.000002302 -0.000001990 0.000004312 15 6 0.000005062 -0.000004272 0.000014911 16 6 0.000007624 -0.000001781 0.000016666 17 6 0.000007586 0.000000221 0.000007329 18 6 -0.000003311 0.000002755 -0.000005484 19 6 -0.000011704 -0.000000227 -0.000008126 20 6 -0.000013616 -0.000001654 0.000001414 21 6 0.000006942 -0.000017462 -0.000008291 22 6 0.000001709 -0.000006899 0.000000997 23 6 0.000024623 0.000004438 0.000008491 24 6 -0.000000667 -0.000001766 -0.000006385 25 6 -0.000004900 -0.000001794 0.000009868 26 6 0.000003148 0.000005263 -0.000008649 27 6 -0.000001304 -0.000002337 0.000004174 28 6 -0.000010632 -0.000003310 -0.000006534 29 6 0.000004417 -0.000001887 0.000002935 30 6 -0.000000351 -0.000008441 -0.000002832 31 6 0.000011621 0.000026863 -0.000008330 32 1 -0.000003508 -0.000000914 0.000005864 33 1 0.000000349 -0.000001150 -0.000001790 34 1 -0.000003406 -0.000002631 0.000001875 35 1 -0.000000867 0.000002896 0.000000460 36 1 -0.000002322 -0.000000213 -0.000002695 37 1 0.000000337 -0.000000759 -0.000004037 38 1 -0.000000605 0.000003321 0.000000614 39 1 -0.000000896 0.000001928 0.000001854 40 1 0.000003421 -0.000000509 0.000003730 41 1 0.000000080 0.000002395 0.000003180 42 1 -0.000001504 0.000002873 0.000005545 43 1 0.000002069 -0.000001736 -0.000002578 44 1 -0.000002126 0.000001897 0.000005009 45 1 0.000001465 -0.000001705 0.000000592 46 1 -0.000001242 0.000001878 -0.000003541 47 1 0.000001753 -0.000000968 -0.000002254 48 1 -0.000001598 0.000001801 -0.000003047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026863 RMS 0.000007029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018930 RMS 0.000003367 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= -1.38D-08 DEPred=-1.85D-08 R= 7.48D-01 Trust test= 7.48D-01 RLast= 1.64D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00349 0.00400 0.00614 0.00674 Eigenvalues --- 0.01011 0.01025 0.01330 0.01515 0.01704 Eigenvalues --- 0.01760 0.01803 0.01892 0.01990 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02227 0.02243 0.02250 0.02261 Eigenvalues --- 0.02419 0.02460 0.02503 0.02583 0.02736 Eigenvalues --- 0.03379 0.04090 0.04908 0.05181 0.05546 Eigenvalues --- 0.05647 0.05689 0.05901 0.05938 0.06638 Eigenvalues --- 0.06984 0.07881 0.08508 0.09218 0.12715 Eigenvalues --- 0.14790 0.15848 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16037 0.16076 0.16190 0.16414 0.16983 Eigenvalues --- 0.17379 0.19098 0.20377 0.21977 0.22366 Eigenvalues --- 0.22718 0.23390 0.23473 0.24072 0.24226 Eigenvalues --- 0.24453 0.24671 0.24760 0.24965 0.25003 Eigenvalues --- 0.25119 0.25155 0.25817 0.26015 0.27338 Eigenvalues --- 0.27541 0.29336 0.29501 0.29886 0.31423 Eigenvalues --- 0.32174 0.33098 0.33654 0.34235 0.34452 Eigenvalues --- 0.34462 0.34518 0.34766 0.34829 0.35329 Eigenvalues --- 0.35342 0.35395 0.35405 0.35460 0.35488 Eigenvalues --- 0.35562 0.35889 0.35894 0.36051 0.36153 Eigenvalues --- 0.36995 0.41099 0.41539 0.41681 0.42321 Eigenvalues --- 0.42851 0.43641 0.45107 0.45659 0.46126 Eigenvalues --- 0.46557 0.47015 0.47382 0.47420 0.47772 Eigenvalues --- 0.47924 0.48886 0.49117 0.49815 0.52070 Eigenvalues --- 0.52962 0.53645 0.55752 0.56628 0.60649 Eigenvalues --- 0.62703 0.65148 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.29154137D-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: 1.53383 -0.36513 -0.16870 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031628 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 3.30553 -0.00001 0.00004 -0.00003 0.00001 3.30554 R2 3.23620 0.00000 -0.00001 0.00000 -0.00001 3.23619 R3 2.55785 -0.00001 0.00001 -0.00001 0.00000 2.55785 R4 2.53736 0.00001 -0.00001 0.00002 0.00001 2.53737 R5 2.66288 0.00002 -0.00002 0.00003 0.00001 2.66289 R6 1.84559 0.00000 -0.00000 0.00000 0.00000 1.84559 R7 2.55269 0.00000 -0.00001 0.00000 -0.00001 2.55268 R8 2.73025 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53369 -0.00001 -0.00001 -0.00001 -0.00002 2.53368 R10 2.45206 -0.00000 -0.00002 0.00000 -0.00001 2.45205 R11 2.59995 -0.00001 0.00002 -0.00001 0.00001 2.59996 R12 2.50111 0.00000 -0.00001 0.00000 -0.00000 2.50110 R13 2.50222 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55798 -0.00001 0.00001 -0.00001 0.00000 2.55798 R15 2.19878 -0.00001 0.00000 -0.00001 -0.00000 2.19877 R16 2.94151 -0.00001 0.00003 -0.00003 0.00000 2.94151 R17 2.92870 -0.00001 -0.00001 -0.00001 -0.00002 2.92868 R18 2.89468 -0.00001 0.00001 -0.00003 -0.00002 2.89466 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89073 R20 2.83988 0.00001 -0.00001 0.00001 -0.00000 2.83988 R21 2.06882 0.00001 -0.00000 0.00001 0.00001 2.06883 R22 2.06448 -0.00000 0.00001 -0.00000 0.00000 2.06448 R23 2.05751 0.00000 -0.00000 0.00001 0.00000 2.05752 R24 2.63691 -0.00000 -0.00002 -0.00000 -0.00002 2.63689 R25 2.63786 -0.00001 0.00001 -0.00001 0.00000 2.63786 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06583 0.00000 0.00000 0.00000 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61882 0.00000 0.00001 0.00001 0.00002 2.61884 R30 2.63050 0.00001 -0.00001 0.00001 -0.00000 2.63050 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04912 R32 2.59528 0.00000 -0.00000 0.00000 0.00000 2.59528 R33 2.77362 -0.00000 -0.00001 -0.00000 -0.00001 2.77361 R34 2.62427 -0.00000 -0.00001 -0.00001 -0.00002 2.62426 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 0.00001 -0.00001 0.00000 2.62266 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65244 R41 2.65247 -0.00000 -0.00001 -0.00000 -0.00001 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61866 -0.00000 0.00001 -0.00001 -0.00000 2.61866 R44 2.05088 0.00000 -0.00000 0.00001 0.00000 2.05089 R45 2.61973 0.00000 0.00000 0.00000 0.00001 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04982 R47 2.65199 -0.00000 -0.00001 -0.00000 -0.00001 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00000 -0.00000 -0.00001 2.65022 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69956 0.00001 0.00000 0.00001 0.00001 2.69957 A1 1.56206 0.00000 -0.00001 0.00001 -0.00000 1.56206 A2 1.85976 0.00000 0.00002 0.00000 0.00002 1.85977 A3 2.09168 -0.00000 -0.00001 -0.00002 -0.00003 2.09165 A4 1.91268 0.00000 0.00001 0.00000 0.00001 1.91269 A5 2.26711 0.00000 0.00003 -0.00001 0.00002 2.26712 A6 1.95535 0.00000 0.00001 0.00000 0.00001 1.95536 A7 1.79111 -0.00000 0.00001 -0.00002 -0.00001 1.79110 A8 1.79066 0.00000 0.00001 -0.00002 -0.00001 1.79065 A9 1.87900 0.00000 0.00001 0.00002 0.00004 1.87903 A10 1.90091 0.00000 0.00001 0.00002 0.00002 1.90094 A11 1.93598 -0.00000 0.00000 0.00000 0.00000 1.93598 A12 1.92274 -0.00000 -0.00003 -0.00001 -0.00004 1.92270 A13 1.90961 -0.00000 -0.00001 -0.00001 -0.00002 1.90960 A14 1.91534 -0.00000 0.00001 -0.00001 -0.00000 1.91534 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94619 0.00000 -0.00002 0.00003 0.00001 1.94620 A17 1.85781 -0.00000 -0.00001 -0.00001 -0.00002 1.85778 A18 1.92592 -0.00000 0.00000 0.00000 0.00001 1.92592 A19 1.90681 0.00000 0.00001 -0.00001 0.00001 1.90682 A20 1.88361 -0.00000 0.00001 -0.00002 -0.00000 1.88360 A21 1.91743 -0.00000 0.00001 -0.00001 0.00000 1.91743 A22 1.90174 0.00000 -0.00001 0.00001 -0.00000 1.90174 A23 1.88252 0.00000 0.00001 -0.00001 -0.00000 1.88251 A24 1.89991 0.00000 -0.00001 0.00000 -0.00000 1.89991 A25 1.95500 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A26 1.90660 0.00000 -0.00002 0.00002 0.00000 1.90660 A27 2.14233 -0.00001 0.00003 -0.00004 -0.00002 2.14232 A28 2.10620 0.00001 -0.00002 0.00003 0.00001 2.10621 A29 2.03460 0.00001 -0.00001 0.00002 0.00000 2.03460 A30 1.92338 -0.00000 0.00000 -0.00002 -0.00002 1.92336 A31 1.92851 0.00000 0.00001 0.00001 0.00002 1.92852 A32 1.92268 0.00000 0.00001 0.00002 0.00002 1.92271 A33 1.89845 0.00000 -0.00001 -0.00000 -0.00001 1.89844 A34 1.89644 0.00000 -0.00000 -0.00000 -0.00001 1.89643 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00001 1.89370 A36 1.98367 -0.00000 -0.00001 0.00000 -0.00001 1.98367 A37 2.12104 0.00000 -0.00003 0.00001 -0.00002 2.12102 A38 2.17843 -0.00000 0.00004 -0.00001 0.00003 2.17845 A39 2.08190 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A40 2.04591 0.00001 -0.00001 0.00002 0.00001 2.04592 A41 2.15535 -0.00000 0.00001 -0.00001 0.00000 2.15535 A42 2.13215 -0.00000 0.00000 -0.00001 -0.00001 2.13215 A43 2.05813 0.00000 -0.00000 0.00001 0.00001 2.05813 A44 2.09289 0.00000 -0.00000 0.00000 -0.00000 2.09289 A45 2.00216 -0.00000 -0.00001 0.00000 -0.00001 2.00215 A46 2.07483 -0.00000 -0.00001 -0.00001 -0.00002 2.07481 A47 2.20612 0.00000 0.00002 0.00001 0.00003 2.20615 A48 2.04856 -0.00000 -0.00000 -0.00001 -0.00001 2.04855 A49 2.11128 -0.00000 -0.00000 -0.00001 -0.00002 2.11127 A50 2.12334 0.00000 0.00000 0.00002 0.00002 2.12336 A51 2.06628 -0.00000 0.00001 -0.00001 0.00000 2.06628 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09465 0.00000 -0.00001 0.00001 0.00000 2.09465 A54 1.92664 0.00000 -0.00001 0.00001 0.00000 1.92664 A55 2.14135 0.00000 -0.00002 0.00002 0.00000 2.14135 A56 2.21516 -0.00000 0.00003 -0.00003 -0.00000 2.21516 A57 1.92152 -0.00000 0.00002 -0.00001 0.00001 1.92153 A58 2.10889 0.00000 -0.00002 0.00001 -0.00001 2.10887 A59 2.25271 0.00000 0.00000 -0.00000 0.00000 2.25272 A60 2.06873 -0.00000 0.00001 -0.00001 0.00000 2.06874 A61 2.08503 -0.00000 -0.00000 -0.00001 -0.00001 2.08502 A62 2.12942 0.00000 -0.00001 0.00002 0.00001 2.12943 A63 2.12449 0.00000 0.00001 -0.00000 0.00001 2.12450 A64 2.08286 0.00000 0.00000 0.00001 0.00001 2.08286 A65 2.07584 -0.00000 -0.00001 -0.00001 -0.00002 2.07582 A66 2.00347 0.00000 -0.00001 0.00002 0.00001 2.00348 A67 2.12245 0.00000 0.00001 -0.00000 0.00001 2.12246 A68 2.15723 -0.00000 -0.00000 -0.00002 -0.00002 2.15721 A69 2.10806 0.00000 0.00000 0.00000 0.00001 2.10807 A70 2.09969 -0.00000 0.00001 0.00000 0.00001 2.09970 A71 2.07537 -0.00000 -0.00001 -0.00000 -0.00002 2.07535 A72 2.10858 0.00000 0.00001 0.00000 0.00001 2.10860 A73 2.07375 0.00000 -0.00001 0.00001 0.00000 2.07375 A74 2.10084 -0.00000 -0.00000 -0.00001 -0.00001 2.10083 A75 2.08931 0.00000 0.00000 0.00001 0.00001 2.08932 A76 2.10126 -0.00000 -0.00000 -0.00001 -0.00001 2.10125 A77 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A78 2.08870 0.00000 -0.00000 0.00001 0.00000 2.08871 A79 2.10234 -0.00000 0.00001 -0.00001 -0.00000 2.10233 A80 2.09215 -0.00000 -0.00001 0.00000 -0.00000 2.09214 A81 2.09586 -0.00000 -0.00001 -0.00001 -0.00002 2.09584 A82 2.09321 0.00000 -0.00000 0.00001 0.00001 2.09322 A83 2.09412 0.00000 0.00001 -0.00000 0.00001 2.09412 A84 3.14167 -0.00000 -0.00003 -0.00001 -0.00004 3.14163 A85 3.14100 0.00002 -0.00024 0.00057 0.00033 3.14133 D1 0.00514 0.00000 0.00001 0.00003 0.00004 0.00518 D2 -3.12644 -0.00000 0.00002 -0.00003 -0.00001 -3.12645 D3 -0.00438 0.00000 -0.00001 -0.00002 -0.00002 -0.00440 D4 3.12609 -0.00000 0.00005 -0.00003 0.00002 3.12611 D5 -2.85329 0.00000 0.00014 0.00002 0.00016 -2.85313 D6 -0.76868 0.00000 0.00012 0.00002 0.00014 -0.76854 D7 1.34110 -0.00000 0.00015 0.00001 0.00016 1.34125 D8 3.00650 -0.00000 0.00013 -0.00005 0.00008 3.00658 D9 0.01303 0.00000 -0.00004 0.00012 0.00008 0.01312 D10 -1.01152 0.00000 -0.00011 0.00002 -0.00009 -1.01162 D11 1.06846 -0.00000 -0.00012 0.00002 -0.00010 1.06837 D12 3.13625 0.00000 -0.00014 0.00005 -0.00009 3.13616 D13 1.94783 -0.00000 0.00010 -0.00019 -0.00010 1.94773 D14 -2.25537 -0.00000 0.00009 -0.00019 -0.00010 -2.25547 D15 -0.18758 -0.00000 0.00007 -0.00017 -0.00010 -0.18768 D16 -0.02027 -0.00000 0.00005 -0.00014 -0.00009 -0.02035 D17 3.12987 0.00000 -0.00004 -0.00001 -0.00006 3.12982 D18 -2.99422 0.00000 -0.00014 0.00006 -0.00008 -2.99430 D19 0.15592 0.00000 -0.00023 0.00018 -0.00005 0.15587 D20 -0.00434 -0.00000 -0.00001 -0.00004 -0.00004 -0.00438 D21 3.12687 -0.00000 -0.00002 0.00003 0.00000 3.12687 D22 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 D23 -3.12774 0.00000 -0.00003 0.00003 0.00000 -3.12774 D24 -0.00195 -0.00000 0.00001 -0.00007 -0.00006 -0.00201 D25 3.13257 -0.00000 0.00002 -0.00005 -0.00002 3.13255 D26 0.01760 0.00000 -0.00004 0.00009 0.00005 0.01765 D27 -3.13299 -0.00000 0.00006 -0.00004 0.00002 -3.13297 D28 -0.00967 -0.00000 0.00002 -0.00001 0.00001 -0.00966 D29 3.13915 -0.00000 0.00001 -0.00003 -0.00003 3.13912 D30 -0.93669 -0.00000 0.00004 -0.00007 -0.00004 -0.93673 D31 1.22109 0.00000 0.00002 -0.00004 -0.00002 1.22107 D32 -3.01196 0.00000 0.00002 -0.00006 -0.00003 -3.01199 D33 -3.00735 -0.00000 0.00003 -0.00009 -0.00006 -3.00741 D34 -0.84957 -0.00000 0.00002 -0.00007 -0.00005 -0.84961 D35 1.20057 -0.00000 0.00002 -0.00008 -0.00006 1.20051 D36 1.16877 -0.00000 0.00004 -0.00006 -0.00002 1.16875 D37 -2.95663 0.00000 0.00003 -0.00004 -0.00001 -2.95664 D38 -0.90650 0.00000 0.00003 -0.00005 -0.00002 -0.90652 D39 1.23629 -0.00000 -0.00003 -0.00003 -0.00005 1.23624 D40 -0.84481 -0.00000 -0.00002 -0.00004 -0.00005 -0.84487 D41 -2.95507 -0.00000 0.00000 -0.00006 -0.00006 -2.95513 D42 -2.98972 0.00000 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-0.00000 0.00001 -0.00004 -0.00003 -3.12175 D61 1.06287 0.00000 0.00001 -0.00003 -0.00002 1.06286 D62 -1.02936 -0.00000 0.00001 -0.00004 -0.00003 -1.02939 D63 1.87842 0.00000 0.00017 0.00020 0.00037 1.87879 D64 -1.25201 0.00000 0.00019 0.00013 0.00032 -1.25169 D65 -2.23843 0.00000 0.00015 0.00023 0.00038 -2.23805 D66 0.91432 0.00000 0.00017 0.00016 0.00033 0.91465 D67 -0.15606 0.00000 0.00018 0.00021 0.00039 -0.15567 D68 2.99669 0.00000 0.00020 0.00014 0.00034 2.99703 D69 -0.00737 -0.00000 0.00003 -0.00001 0.00002 -0.00736 D70 3.12618 0.00000 0.00002 0.00000 0.00002 3.12621 D71 -3.13802 -0.00000 0.00002 -0.00003 -0.00000 -3.13803 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12839 -0.00000 -0.00003 0.00000 -0.00002 -3.12842 D74 0.01978 -0.00000 -0.00003 -0.00001 -0.00004 0.01974 D75 0.00249 0.00000 -0.00002 0.00001 -0.00000 0.00249 D76 -3.13252 -0.00000 -0.00002 0.00000 -0.00001 -3.13253 D77 3.13664 0.00000 -0.00001 0.00001 0.00001 3.13664 D78 -0.00260 0.00000 -0.00001 0.00001 0.00001 -0.00259 D79 0.00292 0.00000 0.00000 -0.00000 0.00000 0.00293 D80 -3.13631 -0.00000 0.00001 -0.00000 0.00000 -3.13630 D81 0.00083 -0.00000 0.00001 -0.00001 0.00000 0.00083 D82 -3.14084 -0.00000 0.00001 -0.00001 -0.00000 -3.14084 D83 3.13571 0.00000 0.00001 0.00000 0.00002 3.13573 D84 -0.00595 0.00000 0.00001 0.00000 0.00001 -0.00594 D85 0.00303 -0.00000 0.00000 -0.00000 0.00000 0.00303 D86 -3.12626 -0.00000 -0.00006 0.00001 -0.00004 -3.12631 D87 3.13047 -0.00000 0.00003 -0.00000 0.00003 3.13050 D88 0.00118 0.00000 -0.00003 0.00001 -0.00002 0.00116 D89 -2.96608 -0.00000 -0.00046 -0.00006 -0.00052 -2.96660 D90 0.17752 -0.00000 -0.00044 -0.00005 -0.00050 0.17702 D91 0.19019 -0.00000 -0.00049 -0.00006 -0.00055 0.18964 D92 -2.94940 -0.00000 -0.00048 -0.00005 -0.00053 -2.94993 D93 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D94 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D95 -0.00160 -0.00000 -0.00000 -0.00000 -0.00001 -0.00161 D96 3.13993 0.00000 -0.00001 0.00001 -0.00000 3.13993 D97 3.13902 0.00000 -0.00001 0.00001 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00001 -0.00000 -0.00252 D99 -0.00250 0.00000 -0.00000 0.00001 0.00001 -0.00249 D100 3.13915 0.00000 0.00001 -0.00000 0.00000 3.13915 D101 -3.13168 0.00000 -0.00002 0.00000 -0.00001 -3.13169 D102 0.02260 -0.00000 -0.00005 0.00000 -0.00005 0.02255 D103 0.00792 -0.00000 -0.00003 -0.00000 -0.00003 0.00789 D104 -3.12099 -0.00000 -0.00006 -0.00001 -0.00007 -3.12106 D105 3.13341 -0.00000 0.00001 -0.00001 0.00001 3.13342 D106 -0.00456 -0.00000 0.00001 -0.00000 0.00001 -0.00455 D107 -0.00623 0.00000 0.00003 0.00000 0.00003 -0.00620 D108 3.13898 0.00000 0.00003 0.00000 0.00003 3.13901 D109 -0.00431 0.00000 0.00001 0.00001 0.00002 -0.00429 D110 -3.13959 -0.00000 -0.00000 -0.00001 -0.00001 -3.13959 D111 3.12478 0.00000 0.00004 0.00002 0.00006 3.12483 D112 -0.01050 -0.00000 0.00003 -0.00000 0.00003 -0.01047 D113 0.00096 -0.00000 -0.00000 -0.00001 -0.00001 0.00095 D114 -3.13837 0.00000 -0.00001 0.00001 -0.00001 -3.13838 D115 3.13888 -0.00000 -0.00000 -0.00001 -0.00001 3.13886 D116 -0.00046 0.00000 -0.00001 0.00001 -0.00001 -0.00046 D117 -0.00109 -0.00000 0.00002 -0.00002 -0.00000 -0.00109 D118 -3.13989 -0.00000 0.00001 -0.00003 -0.00002 -3.13992 D119 3.13422 0.00000 0.00003 0.00000 0.00003 3.13425 D120 -0.00459 -0.00000 0.00002 -0.00001 0.00001 -0.00458 D121 0.00275 0.00000 -0.00002 0.00002 -0.00000 0.00275 D122 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14157 D123 -3.14109 0.00000 -0.00001 0.00000 -0.00001 -3.14109 D124 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001793 0.000006 NO RMS Displacement 0.000316 0.000004 NO Predicted change in Energy=-1.128926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761812 -1.631919 2.627352 2 9 0 -3.562708 -1.018569 1.751289 3 9 0 -6.953546 -0.906912 -1.481133 4 8 0 -0.769959 0.275799 -1.203393 5 7 0 -2.139311 1.986215 0.763971 6 7 0 1.556446 -1.068370 0.257576 7 7 0 -1.855698 2.696719 -0.349342 8 7 0 -3.726561 3.486580 0.631711 9 7 0 8.614023 0.927086 -1.746036 10 6 0 -1.497931 -0.216055 -0.101658 11 6 0 -0.873015 -1.582373 0.305275 12 6 0 -1.382275 0.793842 1.068205 13 6 0 -2.971792 -0.418784 -0.466354 14 6 0 -0.802200 -2.536146 -0.888591 15 6 0 0.489391 -1.405566 0.914367 16 6 0 -3.934376 -0.803811 0.467601 17 6 0 -3.417796 -0.208280 -1.772224 18 6 0 2.656007 -0.963839 1.077928 19 6 0 -5.274489 -0.974510 0.158603 20 6 0 -4.752299 -0.368385 -2.134340 21 6 0 -3.261259 2.459163 1.325402 22 6 0 2.411877 -1.232654 2.402417 23 6 0 -5.660318 -0.749110 -1.156240 24 6 0 3.943196 -0.572044 0.491522 25 6 0 -2.836344 3.584925 -0.383249 26 6 0 5.139828 -0.646021 1.221405 27 6 0 3.982996 -0.108398 -0.832712 28 6 0 6.342804 -0.259969 0.652126 29 6 0 5.180574 0.278806 -1.413851 30 6 0 6.368121 0.205978 -0.671388 31 6 0 7.605912 0.603261 -1.263673 32 1 0 -1.530918 -2.008740 1.069412 33 1 0 -0.331827 1.063988 1.198911 34 1 0 -1.765970 0.383600 2.000913 35 1 0 -0.133783 -2.135202 -1.651959 36 1 0 -1.793954 -2.674860 -1.327055 37 1 0 -0.424331 -3.511124 -0.570040 38 1 0 -0.985616 1.225417 -1.277919 39 1 0 -2.686411 0.083272 -2.517797 40 1 0 -5.988709 -1.270230 0.918331 41 1 0 -5.088711 -0.203027 -3.152111 42 1 0 -3.687372 2.036280 2.224100 43 1 0 3.095128 -1.207851 3.240002 44 1 0 -2.900713 4.328399 -1.165635 45 1 0 5.137498 -1.019174 2.240517 46 1 0 3.057453 -0.054302 -1.395788 47 1 0 7.264529 -0.321539 1.221640 48 1 0 5.204193 0.639252 -2.437312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454791 0.000000 3 F 8.771090 4.686022 0.000000 4 O 4.545362 4.266730 6.301801 0.000000 5 N 4.997959 3.468369 6.048763 2.944685 0.000000 6 N 2.562199 5.332860 8.687297 3.058329 4.821363 7 N 5.869342 4.596728 6.344695 2.787308 1.350822 8 N 7.094160 4.645070 5.846394 4.734788 2.188139 9 N 9.345172 12.817552 15.677465 9.422194 11.093065 10 C 3.815574 2.888035 5.669565 1.409143 2.451668 11 C 2.840273 3.105364 6.373411 2.395725 3.814279 12 C 3.593377 2.916458 6.358518 2.409036 1.444789 13 C 4.998251 2.372101 4.137923 2.423581 2.826791 14 C 3.952924 4.110038 6.390976 2.829695 4.997056 15 C 1.749218 4.155684 7.834818 2.982928 4.293818 16 C 5.234928 1.353556 3.594938 3.737822 3.330816 17 C 6.233148 3.618386 3.615847 2.751171 3.589237 18 C 2.536734 6.255305 9.944624 4.298648 5.638835 19 C 6.554681 2.338543 2.347879 4.869199 4.354504 20 C 7.394298 4.115334 2.358427 4.140129 4.557637 21 C 5.883632 3.516657 5.730626 4.167548 1.340765 22 C 1.712519 6.013773 10.143925 5.039977 5.810244 23 C 7.505909 3.595316 1.342720 4.996826 4.854555 24 C 3.975714 7.623975 11.078921 5.079902 6.604226 25 C 7.016117 5.126014 6.191389 3.986590 2.087545 26 C 4.702734 8.726609 12.394413 6.454066 7.753952 27 C 4.966808 8.027648 10.984809 4.782844 6.664792 28 C 6.077108 9.995140 13.481924 7.370305 8.775200 29 C 6.285511 9.388625 12.192101 5.954254 7.825527 30 C 6.759456 10.295156 13.392573 7.158218 8.809421 31 C 8.183997 11.681541 14.639184 8.382486 10.049541 32 H 2.797460 2.360840 6.092963 3.311166 4.052542 33 H 3.241050 3.883396 7.410415 2.565982 2.075252 34 H 3.293087 2.292741 6.379734 3.357266 2.058587 35 H 4.400896 4.958477 6.931598 2.533546 5.181210 36 H 4.822551 3.917652 5.456259 3.125740 5.120281 37 H 3.893797 4.631502 7.088206 3.855047 5.911132 38 H 5.144804 4.566507 6.340687 0.976646 2.465592 39 H 6.426871 4.495225 4.501508 2.331848 3.832821 40 H 6.972884 2.577331 2.611577 5.841855 5.044415 41 H 8.347007 5.199723 2.601006 4.762184 5.369119 42 H 5.780444 3.093735 5.749697 4.833042 2.128608 43 H 2.449395 6.824872 11.106553 6.073209 6.613028 44 H 7.957777 6.126725 6.628233 4.578766 3.128728 45 H 4.435282 8.713950 12.651348 6.959563 8.010274 46 H 4.893311 7.393270 10.047603 3.846435 5.986203 47 H 6.780741 10.862571 14.484520 8.413715 9.693678 48 H 7.109415 9.856536 12.292905 6.111067 8.123397 6 7 8 9 10 6 N 0.000000 7 N 5.117321 0.000000 8 N 6.985535 2.255321 0.000000 9 N 7.603006 10.709688 12.825548 0.000000 10 C 3.191349 2.945097 4.383392 10.308364 0.000000 11 C 2.483697 4.439011 5.826111 10.025424 1.556579 12 C 3.572258 2.419610 3.596811 10.385743 1.549789 13 C 4.631520 3.311453 4.126415 11.733715 1.531786 14 C 3.005208 5.365028 6.865598 10.069480 2.546787 15 C 1.297568 4.891334 6.464305 8.861640 2.529168 16 C 5.501202 4.152350 4.298555 12.859180 2.570170 17 C 5.440857 3.592181 4.418850 12.085297 2.544942 18 C 1.375842 5.982664 7.793749 6.859178 4.382444 19 C 6.832297 5.042228 4.745655 14.146890 3.860749 20 C 6.783178 4.579452 4.854270 13.434567 3.840040 21 C 6.065808 2.199273 1.324121 12.361364 3.507509 22 C 2.314971 6.420619 7.942732 7.767931 4.752943 23 C 7.360875 5.196148 4.987711 14.384516 4.326864 24 C 2.449010 6.709623 8.678551 5.391723 5.484930 25 C 6.431206 1.323528 1.353625 11.833520 4.039566 26 C 3.734698 7.910660 9.799948 4.832225 6.781977 27 C 2.828148 6.495589 8.631667 4.832473 5.530515 28 C 4.870155 8.772707 10.743797 3.509802 7.877008 29 C 4.212227 7.515891 9.685618 3.509869 6.824161 30 C 5.063512 8.598762 10.694064 2.592092 7.897941 31 C 6.457909 9.733480 11.846136 1.163540 9.214202 32 H 3.327941 4.925413 5.933883 10.930034 2.141544 33 H 2.999773 2.717551 4.208905 9.419113 2.165593 34 H 4.023168 3.298828 3.917539 11.048948 2.202779 35 H 2.764295 5.292378 7.051783 9.268795 2.819124 36 H 4.039437 5.460183 6.747969 11.021595 2.763141 37 H 3.251995 6.374546 7.830504 10.137678 3.497067 38 H 3.752503 1.945257 4.033897 9.615674 1.929741 39 H 5.199116 3.496053 4.752244 11.358144 2.709208 40 H 7.576722 5.867322 5.275103 15.005560 4.724272 41 H 7.518836 5.168792 5.457652 13.820966 4.711595 42 H 6.403412 3.227044 2.154207 12.973688 3.908428 43 H 3.358848 7.255325 8.681953 7.738005 5.765982 44 H 7.142612 2.102562 2.149683 12.020604 4.873592 45 H 4.093703 8.331868 10.072815 5.636200 7.082351 46 H 2.452544 5.727322 7.916530 5.653429 4.738403 47 H 5.836899 9.734291 11.647053 3.491030 8.862447 48 H 4.846076 7.644269 9.863293 3.491082 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547117 0.000000 13 C 2.520757 2.520297 0.000000 14 C 1.529710 3.905682 3.060823 0.000000 15 C 1.502798 2.892091 3.854856 2.489392 0.000000 16 C 3.162980 3.070251 1.395380 3.827632 4.486805 17 C 3.560905 3.635331 1.395897 3.611247 4.890539 18 C 3.665184 4.404232 5.861230 4.277680 2.217229 19 C 4.445671 4.370787 2.449860 4.851463 5.829177 20 C 4.740710 4.792090 2.440271 4.674864 6.151883 21 C 4.803997 2.523892 3.402464 5.991815 5.401153 22 C 3.912904 4.503598 6.154358 4.781224 2.437241 23 C 5.074310 5.062658 2.795215 5.183285 6.522060 24 C 4.924565 5.528005 6.982699 5.318006 3.578034 25 C 5.570430 3.465715 4.006862 6.469978 6.135904 26 C 6.153887 6.680905 8.288459 6.582731 4.722049 27 C 5.200813 5.763129 6.971344 5.366114 4.115849 28 C 7.344188 7.807720 9.382853 7.655447 5.970228 29 C 6.562417 7.035400 8.236836 6.632755 5.501356 30 C 7.522374 7.964948 9.363031 7.679838 6.298505 31 C 8.895548 9.287705 10.656834 8.982923 7.708704 32 H 1.094775 2.806521 2.638684 2.154754 2.114121 33 H 2.845118 1.092476 3.455595 4.188064 2.618027 34 H 2.745470 1.088790 2.860985 4.219360 3.077068 35 H 2.163989 4.187758 3.522222 1.090994 2.739843 36 H 2.169369 4.235404 2.686631 1.093193 3.442201 37 H 2.165081 4.704703 4.007852 1.093089 2.733446 38 H 3.225347 2.418242 2.703134 3.786103 3.728785 39 H 3.746000 3.881377 2.131178 3.614680 4.907352 40 H 5.161744 5.049960 3.426967 5.636257 6.479515 41 H 5.623896 5.704602 3.426541 5.379697 7.006965 42 H 4.969622 2.862380 3.711864 6.238600 5.568397 43 H 4.949651 5.363824 7.153127 5.830849 3.498219 44 H 6.419685 4.448459 4.798937 7.183487 6.978364 45 H 6.339449 6.867952 8.570193 6.882770 4.849007 46 H 4.547218 5.147989 6.111342 4.616678 3.709134 47 H 8.285472 8.719796 10.375021 8.627264 6.868190 48 H 7.027791 7.462848 8.476488 6.968388 6.135503 16 17 18 19 20 16 C 0.000000 17 C 2.374517 0.000000 18 C 6.620518 6.751690 0.000000 19 C 1.385829 2.786129 7.983611 0.000000 20 C 2.762008 1.391999 8.096680 2.428509 0.000000 21 C 3.440335 4.090849 6.840485 4.147846 4.710418 22 C 6.648484 7.243069 1.373364 8.011340 8.523763 23 C 2.370385 2.387643 8.613877 1.388697 1.387851 24 C 7.881017 7.709803 1.467730 9.232472 9.085607 25 C 4.603327 4.081145 7.279575 5.198712 4.729257 26 C 9.106827 9.076693 2.508178 10.473560 10.449511 27 C 8.053521 7.460857 2.478553 9.350609 8.835565 28 C 10.293214 10.057309 3.777461 11.649706 11.440169 29 C 9.369858 8.619608 3.758533 10.646679 9.979976 30 C 10.414337 9.856349 4.267126 11.731701 11.230933 31 C 11.753953 11.065231 5.695652 13.054385 12.426887 32 H 2.755111 3.857053 4.315349 3.989176 4.830329 33 H 4.123330 4.468726 3.613015 5.446800 5.718639 34 H 2.909119 4.161179 4.713955 4.189066 5.155963 35 H 4.550785 3.809492 4.075206 5.572450 4.968402 36 H 3.361997 2.986478 5.339822 4.148794 3.837100 37 H 4.552654 4.616802 4.323534 5.521718 5.572715 38 H 3.982436 2.866239 4.858423 5.029683 4.178704 39 H 3.355136 1.084345 6.524348 3.870422 2.149169 40 H 2.154296 3.869938 8.651617 1.083857 3.414796 41 H 3.846524 2.167042 8.857354 3.404486 1.084608 42 H 3.348494 4.591441 7.110055 3.981215 5.090430 43 H 7.567257 8.278872 2.219669 8.921881 9.548317 44 H 5.484113 4.606168 7.994904 5.958965 5.140675 45 H 9.245999 9.484339 2.740888 10.618184 10.833788 46 H 7.274590 6.488009 2.666025 8.525502 7.850881 47 H 11.234618 11.094508 4.655285 12.600929 12.476737 48 H 9.697133 8.689035 4.628182 10.915392 10.011935 21 22 23 24 25 21 C 0.000000 22 C 6.853755 0.000000 23 C 4.712435 8.835054 0.000000 24 C 7.860518 2.536309 9.745458 0.000000 25 C 2.089828 7.649367 5.230316 8.000486 0.000000 26 C 8.957190 3.029958 11.059248 1.403613 9.170340 27 C 7.983048 3.768080 9.669989 1.403619 7.768272 28 C 10.004250 4.411556 12.148432 2.425140 10.005597 29 C 9.139038 4.951171 10.892563 2.426004 8.732900 30 C 10.089052 5.212466 12.076035 2.799632 9.809305 31 C 11.324446 6.617310 13.335415 4.228184 10.895236 32 H 4.798100 4.233774 4.857174 5.688935 5.924816 33 H 3.247166 3.775037 6.101383 4.631719 3.889853 34 H 2.645783 4.497542 5.139707 5.982147 4.132603 35 H 6.305075 4.871646 5.719229 4.864127 6.452388 36 H 5.962106 5.803269 4.322784 6.375261 6.415782 37 H 6.876423 4.697978 5.948774 5.370326 7.497107 38 H 3.671234 5.579421 5.076062 5.536693 3.129362 39 H 4.554721 7.206435 3.375029 7.310071 4.103700 40 H 4.638218 8.530755 2.164082 9.965559 5.933300 41 H 5.520413 9.389980 2.146728 9.746157 5.204646 42 H 1.080768 6.922323 4.803916 8.248075 3.149733 43 H 7.583953 1.081201 9.807916 2.945778 8.442808 44 H 3.135172 8.478202 5.778979 8.579020 1.081215 45 H 9.136486 2.738758 11.322708 2.164547 9.574133 46 H 7.324514 4.028851 8.748696 2.148147 7.000432 47 H 10.887392 5.076672 13.148719 3.409850 10.948231 48 H 9.441079 5.892710 11.027524 3.411073 8.806043 26 27 28 29 30 26 C 0.000000 27 C 2.417993 0.000000 28 C 1.385737 2.792205 0.000000 29 C 2.793123 1.386305 2.430909 0.000000 30 C 2.411901 2.411156 1.403366 1.402434 0.000000 31 C 3.717242 3.717217 2.451712 2.451548 1.428553 32 H 6.810210 6.134544 8.076375 7.512895 8.386309 33 H 5.732682 4.911179 6.826606 6.150578 7.008816 34 H 7.025510 6.428227 8.245340 7.741193 8.563654 35 H 6.187475 4.661220 7.125412 5.841791 6.979785 36 H 7.660821 6.340683 8.715257 7.574677 8.680357 37 H 6.509835 5.574234 7.606433 6.818398 7.743676 38 H 6.875315 5.163756 7.722512 6.239908 7.448797 39 H 8.704224 6.881660 9.575644 7.946470 9.241690 40 H 11.150150 10.190727 12.375691 11.514837 12.545822 41 H 11.133144 9.363997 12.048029 10.426501 11.729461 42 H 9.280064 8.531019 10.409049 9.744940 10.622936 43 H 2.927659 4.310929 4.259459 5.312022 5.292482 44 H 9.751569 8.196429 10.478549 9.042566 10.156274 45 H 1.085283 3.406922 2.133575 3.878274 3.390371 46 H 3.396485 1.084717 3.876826 2.149170 3.398973 47 H 2.149336 3.877402 1.085225 3.413077 2.159948 48 H 3.878438 2.150591 3.413160 1.085335 2.158922 31 32 33 34 35 31 C 0.000000 32 H 9.785065 0.000000 33 H 8.323718 3.300947 0.000000 34 H 9.926627 2.578029 1.778454 0.000000 35 H 8.219053 3.061673 4.289697 4.727776 0.000000 36 H 9.955279 2.501192 4.743133 4.519993 1.775658 37 H 9.049536 2.483847 4.906058 4.855787 1.774297 38 H 8.614036 4.033248 2.566746 3.473952 3.487017 39 H 10.381480 4.310423 4.507748 4.621271 3.491019 40 H 13.895497 4.521076 6.125979 4.662475 6.452498 41 H 12.859617 5.808592 6.569982 6.159415 5.525854 42 H 11.906147 4.727132 3.640885 2.544199 6.712159 43 H 6.626491 5.172348 4.590351 5.262920 5.934402 44 H 11.147888 6.857922 4.779815 5.184217 7.047733 45 H 4.583089 6.842405 5.944579 7.048620 6.647051 46 H 4.597643 5.563290 4.412512 5.915635 3.818345 47 H 2.673682 8.957105 7.721712 9.091447 8.141374 48 H 2.673384 8.041809 6.637020 8.267186 6.066989 36 37 38 39 40 36 H 0.000000 37 H 1.774339 0.000000 38 H 3.983465 4.821925 0.000000 39 H 3.133949 4.672307 2.394682 0.000000 40 H 4.960919 6.180547 6.006889 4.954202 0.000000 41 H 4.505131 6.274316 4.731642 2.501073 4.303186 42 H 6.196012 7.016291 4.496790 5.225107 4.234878 43 H 6.849325 5.675216 6.556285 8.261080 9.376041 44 H 7.092010 8.242895 3.648109 4.460422 6.724826 45 H 7.969561 6.711407 7.410135 9.223366 11.207305 46 H 5.514364 4.975370 4.242403 5.854042 9.416299 47 H 9.700005 8.514819 8.758182 10.638067 13.290611 48 H 7.822408 7.238274 6.324675 7.910576 11.840081 41 42 43 44 45 41 H 0.000000 42 H 5.990149 0.000000 43 H 10.432832 7.586748 0.000000 44 H 5.409921 4.166887 9.274147 0.000000 45 H 11.589731 9.338864 2.281632 10.237735 0.000000 46 H 8.334673 7.935161 4.777305 7.400052 4.298869 47 H 13.105201 11.247594 4.716274 11.430361 2.459485 48 H 10.352016 10.136092 6.331812 8.995358 4.963558 46 47 48 46 H 0.000000 47 H 4.962039 0.000000 48 H 2.484810 4.307672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865658 0.0628010 0.0601867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1499221037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0956649714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000023 -0.000024 -0.000008 Rot= 1.000000 -0.000018 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266094 A.U. after 6 cycles NFock= 6 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 -0.000003651 0.000002528 -0.000013568 2 9 -0.000002081 -0.000001204 -0.000003802 3 9 -0.000009370 -0.000000350 0.000001218 4 8 0.000003760 0.000003040 -0.000009198 5 7 0.000002950 0.000001720 0.000012032 6 7 0.000008093 0.000004757 0.000002043 7 7 0.000006264 0.000007034 0.000001031 8 7 0.000004256 -0.000001480 -0.000002651 9 7 -0.000007628 0.000000972 0.000000075 10 6 -0.000009112 -0.000014374 0.000017746 11 6 -0.000000734 0.000012917 -0.000014213 12 6 0.000000981 -0.000003599 -0.000000918 13 6 0.000003386 0.000005976 -0.000017594 14 6 -0.000001397 -0.000004212 0.000000600 15 6 0.000002854 -0.000009208 0.000020061 16 6 -0.000001238 -0.000003745 0.000017564 17 6 0.000005629 0.000001391 0.000006571 18 6 -0.000010413 0.000000984 -0.000008144 19 6 -0.000002309 -0.000000098 0.000000387 20 6 -0.000012289 -0.000001109 0.000003555 21 6 0.000005393 -0.000010595 0.000002153 22 6 0.000005583 -0.000007724 0.000002288 23 6 0.000017389 0.000004326 -0.000000088 24 6 0.000001998 0.000000304 -0.000003600 25 6 -0.000011018 0.000000706 0.000003689 26 6 0.000005927 0.000002398 -0.000005219 27 6 -0.000002052 -0.000000374 -0.000005340 28 6 -0.000008138 -0.000003025 -0.000000410 29 6 0.000001522 -0.000000830 0.000003523 30 6 -0.000000021 0.000003329 -0.000004936 31 6 0.000007507 0.000000081 -0.000008453 32 1 0.000000323 -0.000001414 0.000002430 33 1 -0.000001134 -0.000000169 -0.000001269 34 1 -0.000001289 -0.000002886 0.000000650 35 1 0.000000139 0.000003000 -0.000000810 36 1 -0.000000658 0.000000601 -0.000000654 37 1 -0.000000201 0.000001110 -0.000003059 38 1 -0.000002455 0.000001522 0.000001531 39 1 0.000000071 0.000001429 0.000002201 40 1 0.000001498 -0.000000853 0.000003113 41 1 -0.000000811 0.000002330 0.000002310 42 1 -0.000000198 0.000004126 0.000005604 43 1 0.000002424 -0.000002110 -0.000002745 44 1 -0.000000861 0.000001553 0.000004041 45 1 0.000001278 -0.000001611 -0.000001737 46 1 0.000000146 0.000001222 -0.000001966 47 1 0.000001924 -0.000000699 -0.000002293 48 1 -0.000002239 0.000002312 -0.000003750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020061 RMS 0.000005738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011392 RMS 0.000002444 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= -1.15D-08 DEPred=-1.13D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.50D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00296 0.00372 0.00631 0.00668 Eigenvalues --- 0.01012 0.01025 0.01332 0.01516 0.01729 Eigenvalues --- 0.01767 0.01815 0.01887 0.02013 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02262 Eigenvalues --- 0.02423 0.02502 0.02569 0.02598 0.02744 Eigenvalues --- 0.03973 0.04253 0.04942 0.05193 0.05579 Eigenvalues --- 0.05640 0.05683 0.05909 0.06519 0.06684 Eigenvalues --- 0.07000 0.07869 0.08579 0.09217 0.12740 Eigenvalues --- 0.14732 0.15914 0.15959 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16013 0.16071 0.16213 0.16393 0.16919 Eigenvalues --- 0.17368 0.19112 0.20397 0.22008 0.22379 Eigenvalues --- 0.22725 0.23318 0.23533 0.24026 0.24106 Eigenvalues --- 0.24576 0.24689 0.24882 0.24905 0.25004 Eigenvalues --- 0.25151 0.25387 0.25846 0.25916 0.27309 Eigenvalues --- 0.27482 0.29064 0.29353 0.30143 0.31621 Eigenvalues --- 0.32428 0.33130 0.33689 0.34247 0.34452 Eigenvalues --- 0.34469 0.34557 0.34624 0.34824 0.35318 Eigenvalues --- 0.35343 0.35359 0.35421 0.35460 0.35501 Eigenvalues --- 0.35571 0.35886 0.35904 0.36136 0.36237 Eigenvalues --- 0.36825 0.41111 0.41549 0.41667 0.42327 Eigenvalues --- 0.42856 0.43129 0.44881 0.45367 0.46198 Eigenvalues --- 0.46524 0.47083 0.47375 0.47544 0.47874 Eigenvalues --- 0.48063 0.49078 0.49343 0.51793 0.52317 Eigenvalues --- 0.53270 0.54501 0.55285 0.56375 0.60987 Eigenvalues --- 0.62985 0.65131 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.27908597D-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: 1.83265 -0.83265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032242 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 3.30554 -0.00001 0.00001 -0.00003 -0.00002 3.30552 R2 3.23619 0.00000 -0.00001 0.00001 -0.00000 3.23619 R3 2.55785 -0.00001 0.00000 -0.00001 -0.00001 2.55784 R4 2.53737 0.00001 0.00001 0.00001 0.00002 2.53740 R5 2.66289 0.00001 0.00001 0.00001 0.00002 2.66292 R6 1.84559 0.00000 0.00000 -0.00000 0.00000 1.84559 R7 2.55268 0.00001 -0.00000 0.00001 0.00001 2.55269 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00001 -0.00000 -0.00002 2.53366 R10 2.45205 0.00000 -0.00001 0.00001 -0.00000 2.45204 R11 2.59996 -0.00001 0.00001 -0.00002 -0.00001 2.59996 R12 2.50110 0.00000 -0.00000 0.00001 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00001 0.00001 2.50224 R14 2.55798 -0.00001 0.00000 -0.00001 -0.00001 2.55797 R15 2.19877 -0.00001 -0.00000 -0.00000 -0.00001 2.19877 R16 2.94151 -0.00001 0.00000 -0.00002 -0.00002 2.94149 R17 2.92868 -0.00000 -0.00002 -0.00000 -0.00002 2.92866 R18 2.89466 -0.00000 -0.00002 -0.00001 -0.00002 2.89463 R19 2.89073 0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83988 0.00000 -0.00000 0.00001 0.00001 2.83988 R21 2.06883 0.00000 0.00001 0.00000 0.00001 2.06883 R22 2.06448 -0.00000 0.00000 -0.00001 -0.00000 2.06448 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63689 0.00001 -0.00002 0.00002 0.00000 2.63689 R25 2.63786 -0.00001 0.00000 -0.00001 -0.00001 2.63785 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06583 0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61884 -0.00000 0.00001 -0.00000 0.00001 2.61885 R30 2.63050 0.00000 -0.00000 0.00001 0.00001 2.63050 R31 2.04912 0.00000 -0.00000 0.00000 0.00000 2.04912 R32 2.59528 0.00000 0.00000 0.00001 0.00001 2.59529 R33 2.77361 0.00000 -0.00001 0.00001 -0.00000 2.77361 R34 2.62426 0.00000 -0.00001 0.00000 -0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62266 -0.00001 0.00000 -0.00001 -0.00001 2.62265 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65244 0.00000 -0.00000 0.00000 0.00000 2.65244 R41 2.65246 0.00000 -0.00001 0.00000 -0.00001 2.65245 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61866 -0.00001 -0.00000 -0.00001 -0.00001 2.61866 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00001 -0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 0.00000 2.04982 R47 2.65198 0.00000 -0.00001 0.00000 -0.00000 2.65197 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65022 -0.00000 -0.00001 -0.00000 -0.00001 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00001 -0.00000 0.00001 2.69958 A1 1.56206 0.00000 -0.00000 0.00000 0.00000 1.56206 A2 1.85977 -0.00000 0.00002 -0.00002 0.00000 1.85977 A3 2.09165 0.00000 -0.00002 0.00001 -0.00001 2.09164 A4 1.91269 -0.00000 0.00001 -0.00001 -0.00000 1.91269 A5 2.26712 -0.00000 0.00001 -0.00001 0.00000 2.26713 A6 1.95536 0.00000 0.00001 -0.00000 0.00001 1.95536 A7 1.79110 -0.00000 -0.00001 0.00001 0.00000 1.79110 A8 1.79065 0.00000 -0.00001 0.00001 0.00000 1.79065 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90094 0.00000 0.00002 -0.00001 0.00001 1.90095 A11 1.93598 -0.00000 0.00000 -0.00004 -0.00004 1.93594 A12 1.92270 -0.00000 -0.00003 0.00002 -0.00001 1.92269 A13 1.90960 0.00000 -0.00001 0.00003 0.00002 1.90961 A14 1.91534 0.00000 -0.00000 0.00001 0.00001 1.91535 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94620 0.00000 0.00001 0.00002 0.00003 1.94623 A17 1.85778 -0.00000 -0.00002 0.00001 -0.00001 1.85777 A18 1.92592 -0.00000 0.00000 -0.00001 -0.00000 1.92592 A19 1.90682 0.00000 0.00001 -0.00000 0.00000 1.90683 A20 1.88360 -0.00000 -0.00000 -0.00002 -0.00002 1.88358 A21 1.91743 0.00000 0.00000 -0.00001 -0.00001 1.91742 A22 1.90174 -0.00000 -0.00000 -0.00001 -0.00001 1.90173 A23 1.88251 0.00000 -0.00000 0.00001 0.00001 1.88252 A24 1.89991 0.00000 -0.00000 0.00000 -0.00000 1.89991 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90660 0.00000 0.00000 0.00001 0.00002 1.90662 A27 2.14232 -0.00000 -0.00001 0.00000 -0.00001 2.14231 A28 2.10621 -0.00000 0.00001 -0.00001 -0.00000 2.10621 A29 2.03460 0.00000 0.00000 0.00001 0.00001 2.03461 A30 1.92336 -0.00000 -0.00001 -0.00001 -0.00002 1.92334 A31 1.92852 0.00000 0.00001 -0.00000 0.00001 1.92853 A32 1.92271 0.00000 0.00002 0.00000 0.00002 1.92273 A33 1.89844 0.00000 -0.00001 0.00000 -0.00000 1.89843 A34 1.89643 0.00000 -0.00001 0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 -0.00000 0.00000 -0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00001 0.00000 1.98367 A37 2.12102 0.00001 -0.00002 0.00001 -0.00000 2.12101 A38 2.17845 -0.00001 0.00002 -0.00002 0.00000 2.17846 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08190 A40 2.04592 0.00000 0.00001 -0.00000 0.00000 2.04592 A41 2.15535 -0.00000 0.00000 -0.00001 -0.00001 2.15534 A42 2.13215 -0.00000 -0.00001 -0.00000 -0.00001 2.13214 A43 2.05813 -0.00000 0.00001 -0.00000 0.00000 2.05813 A44 2.09289 0.00000 -0.00000 0.00000 0.00000 2.09289 A45 2.00215 0.00000 -0.00001 0.00000 -0.00001 2.00214 A46 2.07481 -0.00000 -0.00001 -0.00000 -0.00002 2.07479 A47 2.20615 0.00000 0.00002 0.00000 0.00003 2.20617 A48 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04855 A49 2.11127 -0.00000 -0.00001 -0.00000 -0.00002 2.11125 A50 2.12336 0.00000 0.00002 0.00000 0.00002 2.12339 A51 2.06628 -0.00000 0.00000 -0.00001 -0.00001 2.06627 A52 2.12226 0.00000 -0.00000 -0.00000 -0.00000 2.12225 A53 2.09465 0.00000 0.00000 0.00001 0.00001 2.09466 A54 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14135 0.00001 0.00000 0.00002 0.00002 2.14137 A56 2.21516 -0.00000 -0.00000 -0.00002 -0.00002 2.21514 A57 1.92153 -0.00000 0.00001 -0.00001 -0.00000 1.92153 A58 2.10887 0.00000 -0.00001 0.00001 -0.00001 2.10887 A59 2.25272 0.00000 0.00000 0.00000 0.00001 2.25272 A60 2.06874 -0.00000 0.00000 -0.00001 -0.00000 2.06873 A61 2.08502 -0.00000 -0.00001 -0.00000 -0.00001 2.08501 A62 2.12943 0.00000 0.00000 0.00001 0.00002 2.12944 A63 2.12450 -0.00000 0.00001 0.00000 0.00001 2.12451 A64 2.08286 0.00000 0.00000 -0.00000 0.00000 2.08287 A65 2.07582 -0.00000 -0.00001 -0.00000 -0.00001 2.07581 A66 2.00348 -0.00000 0.00001 -0.00001 -0.00000 2.00348 A67 2.12246 0.00000 0.00001 0.00000 0.00001 2.12248 A68 2.15721 0.00000 -0.00002 0.00001 -0.00001 2.15720 A69 2.10807 0.00000 0.00001 0.00000 0.00001 2.10807 A70 2.09970 -0.00000 0.00001 0.00000 0.00001 2.09971 A71 2.07535 -0.00000 -0.00001 -0.00000 -0.00002 2.07534 A72 2.10860 -0.00000 0.00001 -0.00000 0.00001 2.10860 A73 2.07375 0.00000 0.00000 0.00001 0.00001 2.07376 A74 2.10083 -0.00000 -0.00001 -0.00000 -0.00001 2.10082 A75 2.08932 0.00000 0.00001 -0.00000 0.00001 2.08933 A76 2.10125 -0.00000 -0.00001 -0.00000 -0.00001 2.10124 A77 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08871 0.00000 0.00000 0.00001 0.00001 2.08871 A79 2.10233 -0.00000 -0.00000 -0.00001 -0.00001 2.10232 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.09584 -0.00000 -0.00001 -0.00000 -0.00002 2.09583 A82 2.09322 0.00000 0.00001 0.00001 0.00001 2.09323 A83 2.09412 -0.00000 0.00001 -0.00000 0.00000 2.09412 A84 3.14163 0.00000 -0.00004 0.00001 -0.00002 3.14161 A85 3.14133 -0.00000 0.00028 -0.00035 -0.00008 3.14125 D1 0.00518 -0.00000 0.00003 -0.00012 -0.00008 0.00510 D2 -3.12645 -0.00000 -0.00001 -0.00007 -0.00008 -3.12653 D3 -0.00440 0.00000 -0.00002 0.00012 0.00010 -0.00430 D4 3.12611 0.00000 0.00002 0.00004 0.00006 3.12617 D5 -2.85313 -0.00000 0.00013 -0.00003 0.00010 -2.85303 D6 -0.76854 -0.00000 0.00012 -0.00002 0.00010 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3.13255 0.00000 -0.00002 0.00002 0.00000 3.13255 D26 0.01765 -0.00000 0.00004 -0.00004 0.00000 0.01766 D27 -3.13297 -0.00000 0.00002 -0.00001 0.00001 -3.13296 D28 -0.00966 -0.00000 0.00000 -0.00005 -0.00005 -0.00971 D29 3.13912 0.00000 -0.00002 0.00004 0.00002 3.13915 D30 -0.93673 0.00000 -0.00003 0.00010 0.00007 -0.93666 D31 1.22107 0.00000 -0.00002 0.00010 0.00009 1.22115 D32 -3.01199 0.00000 -0.00003 0.00010 0.00007 -3.01192 D33 -3.00741 0.00000 -0.00005 0.00010 0.00005 -3.00736 D34 -0.84961 0.00000 -0.00004 0.00011 0.00007 -0.84954 D35 1.20051 0.00000 -0.00005 0.00010 0.00005 1.20056 D36 1.16875 -0.00000 -0.00002 0.00006 0.00004 1.16879 D37 -2.95664 -0.00000 -0.00001 0.00007 0.00006 -2.95658 D38 -0.90652 -0.00000 -0.00002 0.00006 0.00004 -0.90647 D39 1.23624 -0.00000 -0.00004 -0.00001 -0.00006 1.23618 D40 -0.84487 -0.00000 -0.00004 0.00000 -0.00004 -0.84491 D41 -2.95513 -0.00000 -0.00005 -0.00001 -0.00006 -2.95519 D42 -2.98974 -0.00000 -0.00002 -0.00002 -0.00003 -2.98977 D43 1.21234 -0.00000 -0.00002 0.00000 -0.00002 1.21233 D44 -0.89792 -0.00000 -0.00002 -0.00002 -0.00004 -0.89795 D45 -0.88616 0.00000 -0.00006 0.00004 -0.00002 -0.88618 D46 -2.96727 0.00000 -0.00006 0.00006 0.00000 -2.96727 D47 1.20566 0.00000 -0.00006 0.00004 -0.00002 1.20564 D48 -3.05720 0.00000 -0.00003 0.00003 -0.00000 -3.05721 D49 0.07303 -0.00000 -0.00001 0.00000 -0.00001 0.07302 D50 1.15556 0.00000 -0.00006 0.00004 -0.00001 1.15554 D51 -1.99739 0.00000 -0.00004 0.00002 -0.00002 -1.99741 D52 -0.95594 -0.00000 -0.00000 -0.00001 -0.00001 -0.95595 D53 2.17429 -0.00000 0.00002 -0.00003 -0.00002 2.17427 D54 1.11580 0.00000 -0.00001 -0.00003 -0.00003 1.11576 D55 -0.98278 0.00000 0.00001 -0.00003 -0.00002 -0.98280 D56 -3.07503 0.00000 -0.00001 -0.00003 -0.00004 -3.07507 D57 -1.05351 -0.00000 -0.00002 -0.00005 -0.00007 -1.05358 D58 3.13110 -0.00000 -0.00001 -0.00005 -0.00006 3.13104 D59 1.03884 -0.00000 -0.00003 -0.00005 -0.00008 1.03877 D60 -3.12175 0.00000 -0.00003 -0.00002 -0.00005 -3.12180 D61 1.06286 0.00000 -0.00001 -0.00002 -0.00003 1.06282 D62 -1.02939 0.00000 -0.00003 -0.00002 -0.00005 -1.02945 D63 1.87879 0.00000 0.00031 0.00001 0.00031 1.87910 D64 -1.25169 0.00000 0.00026 0.00006 0.00032 -1.25137 D65 -2.23805 0.00000 0.00032 0.00002 0.00033 -2.23772 D66 0.91465 0.00000 0.00027 0.00007 0.00034 0.91499 D67 -0.15567 0.00000 0.00033 -0.00000 0.00032 -0.15535 D68 2.99703 0.00000 0.00028 0.00005 0.00033 2.99736 D69 -0.00736 -0.00000 0.00002 -0.00002 -0.00001 -0.00736 D70 3.12621 -0.00000 0.00002 -0.00002 0.00000 3.12621 D71 -3.13803 -0.00000 -0.00000 0.00000 -0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 0.00001 0.00001 -0.00446 D73 -3.12842 0.00000 -0.00002 0.00002 0.00000 -3.12842 D74 0.01974 0.00000 -0.00003 0.00003 -0.00000 0.01974 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 -0.00001 0.00000 -0.00001 -3.13254 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D78 -0.00259 0.00000 0.00001 0.00000 0.00001 -0.00258 D79 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00292 D80 -3.13630 -0.00000 0.00000 -0.00001 -0.00001 -3.13631 D81 0.00083 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00001 -0.00001 0.00000 3.13573 D84 -0.00594 -0.00000 0.00001 -0.00001 0.00000 -0.00594 D85 0.00303 -0.00000 0.00000 -0.00011 -0.00011 0.00292 D86 -3.12631 -0.00000 -0.00004 -0.00002 -0.00006 -3.12637 D87 3.13050 -0.00000 0.00003 -0.00007 -0.00004 3.13046 D88 0.00116 0.00000 -0.00001 0.00002 0.00001 0.00117 D89 -2.96660 -0.00000 -0.00043 -0.00007 -0.00050 -2.96710 D90 0.17702 -0.00000 -0.00042 -0.00009 -0.00050 0.17652 D91 0.18964 -0.00000 -0.00046 -0.00011 -0.00057 0.18907 D92 -2.94993 -0.00000 -0.00044 -0.00013 -0.00057 -2.95050 D93 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 -0.00001 0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D98 -0.00252 0.00000 -0.00000 0.00001 0.00000 -0.00252 D99 -0.00249 0.00000 0.00001 -0.00000 0.00001 -0.00249 D100 3.13915 0.00000 0.00000 0.00000 0.00001 3.13916 D101 -3.13169 -0.00000 -0.00001 -0.00001 -0.00002 -3.13171 D102 0.02255 -0.00000 -0.00004 -0.00001 -0.00005 0.02250 D103 0.00789 -0.00000 -0.00003 0.00001 -0.00002 0.00787 D104 -3.12106 -0.00000 -0.00006 0.00001 -0.00005 -3.12111 D105 3.13342 0.00000 0.00001 0.00001 0.00002 3.13344 D106 -0.00455 0.00000 0.00001 0.00001 0.00002 -0.00453 D107 -0.00620 -0.00000 0.00002 -0.00001 0.00002 -0.00619 D108 3.13901 0.00000 0.00003 -0.00001 0.00002 3.13903 D109 -0.00429 0.00000 0.00002 -0.00001 0.00001 -0.00428 D110 -3.13959 -0.00000 -0.00001 -0.00000 -0.00001 -3.13960 D111 3.12483 0.00000 0.00005 -0.00000 0.00004 3.12488 D112 -0.01047 0.00000 0.00002 -0.00000 0.00002 -0.01045 D113 0.00095 0.00000 -0.00001 0.00001 -0.00000 0.00095 D114 -3.13838 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D115 3.13886 0.00000 -0.00001 0.00001 -0.00000 3.13886 D116 -0.00046 0.00000 -0.00001 0.00000 -0.00001 -0.00047 D117 -0.00109 -0.00000 -0.00000 0.00001 0.00000 -0.00109 D118 -3.13992 0.00000 -0.00002 0.00002 -0.00000 -3.13992 D119 3.13425 0.00000 0.00002 0.00000 0.00002 3.13427 D120 -0.00458 0.00000 0.00001 0.00001 0.00002 -0.00456 D121 0.00275 -0.00000 -0.00000 -0.00001 -0.00001 0.00274 D122 3.14157 -0.00000 0.00001 -0.00002 -0.00000 3.14157 D123 -3.14109 -0.00000 -0.00001 -0.00000 -0.00001 -3.14110 D124 -0.00227 -0.00000 0.00001 -0.00001 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001939 0.000006 NO RMS Displacement 0.000322 0.000004 NO Predicted change in Energy=-6.278395D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761831 -1.632643 2.627232 2 9 0 -3.562628 -1.018477 1.751360 3 9 0 -6.953638 -0.906580 -1.480880 4 8 0 -0.769988 0.275616 -1.203532 5 7 0 -2.139026 1.986193 0.763859 6 7 0 1.556366 -1.068376 0.257606 7 7 0 -1.855354 2.696631 -0.349488 8 7 0 -3.726215 3.486609 0.631465 9 7 0 8.613769 0.927810 -1.745862 10 6 0 -1.497907 -0.216161 -0.101711 11 6 0 -0.873073 -1.582502 0.305233 12 6 0 -1.382097 0.793754 1.068110 13 6 0 -2.971791 -0.418769 -0.466326 14 6 0 -0.802335 -2.536298 -0.888614 15 6 0 0.489349 -1.405812 0.914332 16 6 0 -3.934350 -0.803700 0.467697 17 6 0 -3.417841 -0.208242 -1.772171 18 6 0 2.655959 -0.964071 1.077937 19 6 0 -5.274498 -0.974294 0.158769 20 6 0 -4.752381 -0.368240 -2.134211 21 6 0 -3.260953 2.459225 1.325241 22 6 0 2.411899 -1.233374 2.402343 23 6 0 -5.660368 -0.748878 -1.156052 24 6 0 3.943101 -0.572066 0.491570 25 6 0 -2.835997 3.584839 -0.383499 26 6 0 5.139704 -0.645665 1.221539 27 6 0 3.982898 -0.108594 -0.832721 28 6 0 6.342633 -0.259443 0.652284 29 6 0 5.180435 0.278784 -1.413835 30 6 0 6.367950 0.206317 -0.671294 31 6 0 7.605698 0.603779 -1.263562 32 1 0 -1.531004 -2.008809 1.069388 33 1 0 -0.331619 1.063808 1.198752 34 1 0 -1.765800 0.383577 2.000845 35 1 0 -0.133926 -2.135373 -1.652001 36 1 0 -1.794105 -2.674983 -1.327058 37 1 0 -0.424485 -3.511290 -0.570079 38 1 0 -0.985516 1.225267 -1.278013 39 1 0 -2.686472 0.083244 -2.517785 40 1 0 -5.988688 -1.269947 0.918551 41 1 0 -5.088833 -0.202862 -3.151964 42 1 0 -3.687106 2.036441 2.223968 43 1 0 3.095190 -1.208877 3.239905 44 1 0 -2.900336 4.328270 -1.165929 45 1 0 5.137397 -1.018629 2.240722 46 1 0 3.057387 -0.054764 -1.395877 47 1 0 7.264326 -0.320720 1.221883 48 1 0 5.204034 0.639090 -2.437347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454806 0.000000 3 F 8.771101 4.686027 0.000000 4 O 4.545622 4.266721 6.301749 0.000000 5 N 4.998310 3.468406 6.048758 2.944651 0.000000 6 N 2.562189 5.332719 8.687271 3.058293 4.821059 7 N 5.869679 4.596779 6.344737 2.787244 1.350827 8 N 7.094532 4.645075 5.846227 4.734657 2.188138 9 N 9.345202 12.817302 15.677351 9.422015 11.092406 10 C 3.815753 2.888020 5.669549 1.409156 2.451654 11 C 2.840265 3.105336 6.373409 2.395747 3.814257 12 C 3.593701 2.916458 6.358503 2.409046 1.444791 13 C 4.998352 2.372102 4.137920 2.423547 2.826781 14 C 3.952769 4.110045 6.391032 2.829679 4.997033 15 C 1.749207 4.155618 7.834815 2.983031 4.293797 16 C 5.234965 1.353551 3.594945 3.737796 3.330826 17 C 6.233244 3.618386 3.615852 2.751108 3.589201 18 C 2.536735 6.255181 9.944607 4.298725 5.638669 19 C 6.554693 2.338546 2.347881 4.869164 4.354515 20 C 7.394362 4.115335 2.358428 4.140069 4.557607 21 C 5.883992 3.516674 5.730522 4.167464 1.340757 22 C 1.712518 6.013729 10.143939 5.040217 5.810436 23 C 7.505926 3.595309 1.342732 4.996765 4.854536 24 C 3.975720 7.623800 11.078871 5.079876 6.603870 25 C 7.016480 5.126025 6.191289 3.986453 2.087550 26 C 4.702752 8.726413 12.394356 6.454005 7.753455 27 C 4.966817 8.027473 10.984749 4.782786 6.664470 28 C 6.077125 9.994914 13.481839 7.370191 8.774615 29 C 6.285526 9.388423 12.192018 5.954138 7.825094 30 C 6.759483 10.294938 13.392486 7.158089 8.808874 31 C 8.184031 11.681309 14.639080 8.382327 10.048937 32 H 2.797405 2.360792 6.092924 3.311179 4.052539 33 H 3.241456 3.883389 7.410398 2.566006 2.075247 34 H 3.293391 2.292725 6.379700 3.357281 2.058595 35 H 4.400790 4.958460 6.931644 2.533489 5.181130 36 H 4.822415 3.917696 5.456343 3.125718 5.120299 37 H 3.893515 4.631538 7.088294 3.855035 5.911122 38 H 5.145076 4.566508 6.340695 0.976646 2.465529 39 H 6.426995 4.495225 4.501514 2.331776 3.832767 40 H 6.972850 2.577319 2.611596 5.841818 5.044430 41 H 8.347074 5.199723 2.601007 4.762116 5.369077 42 H 5.780816 3.093764 5.749566 4.832995 2.128613 43 H 2.449390 6.824849 11.106581 6.073504 6.613342 44 H 7.958142 6.126738 6.628131 4.578625 3.128738 45 H 4.435310 8.713777 12.651324 6.959536 8.009770 46 H 4.893331 7.393135 10.047558 3.846419 5.986040 47 H 6.780752 10.862327 14.484428 8.413588 9.693022 48 H 7.109423 9.856326 12.292799 6.110920 8.122988 6 7 8 9 10 6 N 0.000000 7 N 5.116998 0.000000 8 N 6.985222 2.255318 0.000000 9 N 7.602998 10.708927 12.824755 0.000000 10 C 3.191232 2.945084 4.383310 10.308147 0.000000 11 C 2.483701 4.438977 5.826039 10.025409 1.556570 12 C 3.571975 2.419607 3.596807 10.385265 1.549781 13 C 4.631444 3.311465 4.126291 11.733528 1.531773 14 C 3.005343 5.364984 6.865503 10.069654 2.546777 15 C 1.297566 4.891310 6.464270 8.861637 2.529190 16 C 5.501105 4.152389 4.298475 12.858976 2.570152 17 C 5.440823 3.592170 4.418653 12.085153 2.544926 18 C 1.375837 5.982494 7.793590 6.859194 4.382413 19 C 6.832227 5.042278 4.745554 14.146716 3.860733 20 C 6.783160 4.579458 4.854054 13.434453 3.840024 21 C 6.065507 2.199270 1.324127 12.360660 3.507451 22 C 2.314964 6.420823 7.942965 7.767979 4.753061 23 C 7.360826 5.196173 4.987536 14.384371 4.326836 24 C 2.448993 6.709235 8.678181 5.391741 5.484817 25 C 6.430884 1.323530 1.353621 11.832707 4.039491 26 C 3.734724 7.910114 9.799408 4.832227 6.781839 27 C 2.828083 6.495228 8.631324 4.832486 5.530386 28 C 4.870164 8.772053 10.743140 3.509805 7.876830 29 C 4.212176 7.515393 9.685133 3.509880 6.823994 30 C 5.063500 8.598136 10.693441 2.592094 7.897760 31 C 6.457900 9.732782 11.845425 1.163536 9.214001 32 H 3.327951 4.925401 5.933830 10.930040 2.141531 33 H 2.999408 2.717523 4.208927 9.418556 2.165584 34 H 4.022914 3.298834 3.917555 11.048505 2.202770 35 H 2.764447 5.292270 7.051627 9.268984 2.819081 36 H 4.039555 5.460186 6.747895 11.021768 2.763153 37 H 3.252178 6.374507 7.830436 10.137954 3.497068 38 H 3.752344 1.945171 4.033759 9.615281 1.929753 39 H 5.199106 3.496007 4.752025 11.358019 2.709197 40 H 7.576629 5.867377 5.275038 15.005364 4.724247 41 H 7.518839 5.168783 5.457404 13.820884 4.711578 42 H 6.403160 3.227048 2.154201 12.973054 3.908400 43 H 3.358843 7.255661 8.682345 7.738088 5.766145 44 H 7.142299 2.102572 2.149674 12.019736 4.873522 45 H 4.093776 8.331321 10.072264 5.636190 7.082245 46 H 2.452443 5.727139 7.916356 5.653434 4.738314 47 H 5.836920 9.733560 11.646302 3.491037 8.862255 48 H 4.845998 7.643794 9.862826 3.491103 7.148613 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.520753 2.520285 0.000000 14 C 1.529706 3.905655 3.060850 0.000000 15 C 1.502802 2.892067 3.854862 2.489389 0.000000 16 C 3.162965 3.070237 1.395381 3.827662 4.486774 17 C 3.560905 3.635306 1.395892 3.611287 4.890563 18 C 3.665187 4.404082 5.861201 4.277735 2.217228 19 C 4.445662 4.370777 2.449860 4.851507 5.829152 20 C 4.740712 4.792067 2.440265 4.674918 6.151902 21 C 4.803951 2.523888 3.402378 5.991762 5.401123 22 C 3.912902 4.503757 6.154426 4.781141 2.437234 23 C 5.074296 5.062630 2.795200 5.183328 6.522045 24 C 4.924554 5.527711 6.982607 5.318108 3.578025 25 C 5.570353 3.465710 4.006766 6.469872 6.135869 26 C 6.153923 6.680520 8.288349 6.582937 4.722076 27 C 5.200750 5.762860 6.971238 5.366128 4.115805 28 C 7.344205 7.807278 9.382706 7.655651 5.970240 29 C 6.562358 7.035060 8.236695 6.632803 5.501319 30 C 7.522360 7.964536 9.362879 7.679984 6.298501 31 C 8.895532 9.287262 10.656663 8.983077 7.708702 32 H 1.094780 2.806516 2.638657 2.154757 2.114113 33 H 2.845085 1.092474 3.455580 4.188011 2.617997 34 H 2.745456 1.088792 2.860963 4.219350 3.077032 35 H 2.163971 4.187687 3.522220 1.090995 2.739853 36 H 2.169375 4.235413 2.686691 1.093195 3.442207 37 H 2.165093 4.704688 4.007895 1.093089 2.733424 38 H 3.225350 2.418217 2.703143 3.786101 3.728831 39 H 3.746006 3.881349 2.131176 3.614716 4.907398 40 H 5.161721 5.049942 3.426960 5.636289 6.479463 41 H 5.623900 5.704574 3.426534 5.379753 7.006994 42 H 4.969615 2.862402 3.711793 6.238591 5.568396 43 H 4.949647 5.364077 7.153228 5.830730 3.498211 44 H 6.419606 4.448459 4.798847 7.183370 6.978334 45 H 6.339544 6.867572 8.570115 6.883057 4.849079 46 H 4.547117 5.147837 6.111264 4.616576 3.709072 47 H 8.285506 8.719308 10.374862 8.627514 6.868211 48 H 7.027692 7.462524 8.476326 6.968366 6.135440 16 17 18 19 20 16 C 0.000000 17 C 2.374523 0.000000 18 C 6.620445 6.751699 0.000000 19 C 1.385834 2.786134 7.983554 0.000000 20 C 2.762014 1.392002 8.096692 2.428511 0.000000 21 C 3.440280 4.090717 6.840319 4.147780 4.710279 22 C 6.648485 7.243158 1.373368 8.011333 8.523831 23 C 2.370380 2.387639 8.613845 1.388691 1.387847 24 C 7.880892 7.709757 1.467729 9.232371 9.085575 25 C 4.603280 4.080982 7.279420 5.198657 4.729096 26 C 9.106685 9.076630 2.508185 10.473447 10.449467 27 C 8.053389 7.460793 2.478553 9.350502 8.835519 28 C 10.293040 10.057209 3.777465 11.649563 11.440093 29 C 9.369698 8.619509 3.758536 10.646545 9.979900 30 C 10.414165 9.856241 4.267141 11.731558 11.230851 31 C 11.753764 11.065101 5.695672 13.054225 12.426784 32 H 2.755067 3.857026 4.315346 3.989134 4.830298 33 H 4.123312 4.468699 3.612826 5.446787 5.718614 34 H 2.909086 4.161147 4.713796 4.189036 5.155927 35 H 4.550791 3.809510 4.075288 5.572475 4.968442 36 H 3.362067 2.986546 5.339878 4.148874 3.837181 37 H 4.552711 4.616853 4.323589 5.521793 5.572787 38 H 3.982441 2.866243 4.858399 5.029691 4.178710 39 H 3.355141 1.084345 6.524390 3.870428 2.149174 40 H 2.154288 3.869943 8.651525 1.083856 3.414804 41 H 3.846528 2.167042 8.857387 3.404487 1.084606 42 H 3.348435 4.591322 7.109918 3.981129 5.090287 43 H 7.567281 8.278995 2.219675 8.921889 9.548412 44 H 5.484071 4.606005 7.994762 5.958915 5.140510 45 H 9.245886 9.484309 2.740908 10.618100 10.833778 46 H 7.274490 6.487968 2.666035 8.525419 7.850852 47 H 11.234430 11.094400 4.655284 12.600774 12.476654 48 H 9.696958 8.688910 4.628178 10.915240 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.853954 0.000000 23 C 4.712318 8.835067 0.000000 24 C 7.860161 2.536328 9.745385 0.000000 25 C 2.089829 7.649608 5.230202 8.000110 0.000000 26 C 8.956681 3.029954 11.059166 1.403613 9.169794 27 C 7.982724 3.768130 9.669907 1.403616 7.767920 28 C 10.003644 4.411566 12.148319 2.425143 10.004929 29 C 9.138593 4.951225 10.892454 2.426007 8.732397 30 C 10.088485 5.212513 12.075919 2.799647 9.808663 31 C 11.323810 6.617366 13.335282 4.228205 10.894504 32 H 4.798074 4.233740 4.857124 5.688930 5.924760 33 H 3.247182 3.775257 6.101353 4.631351 3.889862 34 H 2.645797 4.497655 5.139661 5.981865 4.132614 35 H 6.304967 4.871605 5.719257 4.864255 6.452217 36 H 5.962083 5.803201 4.322859 6.375359 6.415701 37 H 6.876398 4.697794 5.948845 5.370470 7.497016 38 H 3.671131 5.579638 5.076059 5.536523 3.129219 39 H 4.554577 7.206562 3.375026 7.310054 4.103499 40 H 4.638174 8.530700 2.164090 9.965429 5.933274 41 H 5.520255 9.390062 2.146730 9.746152 5.204454 42 H 1.080769 6.922526 4.803780 8.247761 3.149731 43 H 7.584291 1.081201 9.807948 2.945815 8.443207 44 H 3.135172 8.478460 5.778867 8.578649 1.081215 45 H 9.135965 2.738717 11.322657 2.164554 9.573581 46 H 7.324346 4.028927 8.748632 2.148150 7.000257 47 H 10.886702 5.076659 13.148598 3.409849 10.947473 48 H 9.440655 5.892770 11.027393 3.411071 8.805557 26 27 28 29 30 26 C 0.000000 27 C 2.417980 0.000000 28 C 1.385733 2.792193 0.000000 29 C 2.793110 1.386308 2.430893 0.000000 30 C 2.411903 2.411162 1.403364 1.402431 0.000000 31 C 3.717251 3.717227 2.451724 2.451552 1.428558 32 H 6.810261 6.134489 8.076411 7.512848 8.386312 33 H 5.732206 4.910852 6.826072 6.150171 7.008322 34 H 7.025144 6.427975 8.244925 7.740879 8.563273 35 H 6.187700 4.661255 7.125634 5.841858 6.979949 36 H 7.661018 6.340701 8.715454 7.574727 8.680499 37 H 6.510139 5.574258 7.606745 6.818483 7.743902 38 H 6.875061 5.163584 7.722187 6.239649 7.448478 39 H 8.704188 6.881624 9.575568 7.946393 9.241604 40 H 11.150006 10.190595 12.375520 11.514681 12.545655 41 H 11.133129 9.363978 12.047984 10.426453 11.729409 42 H 9.279608 8.530737 10.408503 9.744549 10.622431 43 H 2.927635 4.311024 4.259471 5.312126 5.292561 44 H 9.751014 8.196078 10.477857 9.042048 10.155604 45 H 1.085284 3.406917 2.133564 3.878263 3.390367 46 H 3.396480 1.084718 3.876816 2.149165 3.398972 47 H 2.149328 3.877392 1.085227 3.413067 2.159949 48 H 3.878425 2.150588 3.413149 1.085336 2.158921 31 32 33 34 35 31 C 0.000000 32 H 9.785070 0.000000 33 H 8.323197 3.300944 0.000000 34 H 9.926218 2.578032 1.778467 0.000000 35 H 8.219222 3.061667 4.289596 4.727728 0.000000 36 H 9.955431 2.501192 4.743115 4.520014 1.775659 37 H 9.049782 2.483885 4.906008 4.855797 1.774297 38 H 8.613675 4.033249 2.566713 3.473931 3.486972 39 H 10.381368 4.310406 4.507715 4.621240 3.491036 40 H 13.895315 4.521019 6.125957 4.662433 6.452514 41 H 12.859543 5.808562 6.569952 6.159375 5.525902 42 H 11.905578 4.727142 3.640931 2.544240 6.712097 43 H 6.626584 5.172302 4.590688 5.263117 5.934335 44 H 11.147112 6.857863 4.779826 5.184230 7.047551 45 H 4.583091 6.842518 5.944104 7.048251 6.647349 46 H 4.597643 5.563196 4.412331 5.915488 3.818247 47 H 2.673700 8.957161 7.721129 9.090985 8.141641 48 H 2.673389 8.041722 6.636645 8.266888 6.066979 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983488 4.821919 0.000000 39 H 3.134002 4.672346 2.394683 0.000000 40 H 4.960988 6.180614 6.006889 4.954206 0.000000 41 H 4.505208 6.274390 4.731644 2.501075 4.303196 42 H 6.196027 7.016318 4.496717 5.224985 4.234807 43 H 6.849221 5.674962 6.556584 8.261246 9.375993 44 H 7.091916 8.242790 3.647975 4.460213 6.724806 45 H 7.969836 6.711817 7.409900 9.223364 11.207187 46 H 5.514278 4.975234 4.242338 5.854028 9.416194 47 H 9.700250 8.515203 8.757822 10.637984 13.290426 48 H 7.822390 7.238272 6.324412 7.910469 11.839911 41 42 43 44 45 41 H 0.000000 42 H 5.989988 0.000000 43 H 10.432942 7.587078 0.000000 44 H 5.409714 4.166880 9.274573 0.000000 45 H 11.589750 9.338393 2.281484 10.237175 0.000000 46 H 8.334667 7.935024 4.777435 7.399887 4.298875 47 H 13.105151 11.246966 4.716241 11.429572 2.459459 48 H 10.351940 10.135720 6.331935 8.994852 4.963548 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.484791 4.307669 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865571 0.0628045 0.0601874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1617578239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1075006533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000008 -0.000010 0.000010 Rot= 1.000000 -0.000018 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3484 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2448 949. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266094 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 -0.000001494 -0.000004508 -0.000011257 2 9 -0.000001740 -0.000001217 -0.000001548 3 9 -0.000001667 0.000000618 0.000003594 4 8 0.000008436 -0.000000973 -0.000002355 5 7 0.000010391 0.000004030 0.000011052 6 7 0.000007233 0.000002542 -0.000001521 7 7 -0.000000619 0.000001893 -0.000003906 8 7 0.000002157 -0.000005693 -0.000000453 9 7 -0.000001380 0.000000463 -0.000004671 10 6 -0.000002026 -0.000008518 0.000006887 11 6 -0.000002698 0.000008811 -0.000007551 12 6 0.000001515 0.000000766 0.000001822 13 6 -0.000000672 0.000002032 -0.000010653 14 6 -0.000000063 -0.000004567 -0.000003744 15 6 -0.000002429 -0.000002463 0.000016609 16 6 -0.000006986 -0.000004560 0.000010305 17 6 0.000000193 0.000001639 0.000002934 18 6 -0.000009319 -0.000005221 -0.000007439 19 6 0.000005697 0.000000191 0.000006866 20 6 -0.000006658 -0.000000313 0.000004755 21 6 -0.000004581 -0.000005857 0.000001813 22 6 0.000005487 0.000001961 0.000002435 23 6 0.000003266 0.000003076 -0.000005786 24 6 0.000004142 -0.000000879 -0.000001120 25 6 -0.000004488 0.000006105 0.000009472 26 6 0.000004719 0.000000790 -0.000001966 27 6 -0.000001869 0.000002443 -0.000010007 28 6 -0.000002941 -0.000003115 0.000002170 29 6 -0.000000861 -0.000000390 0.000001495 30 6 0.000001462 0.000001791 -0.000008828 31 6 -0.000002148 0.000001747 0.000000456 32 1 0.000001887 -0.000001352 -0.000000323 33 1 -0.000000156 -0.000001336 0.000000288 34 1 0.000000231 -0.000001715 -0.000000217 35 1 -0.000000144 0.000001924 -0.000001122 36 1 0.000000268 0.000001330 0.000000363 37 1 -0.000000711 0.000001701 -0.000001867 38 1 -0.000003415 0.000002314 0.000001301 39 1 -0.000000371 0.000001008 0.000002746 40 1 -0.000000497 -0.000000936 0.000001926 41 1 -0.000001816 0.000002114 0.000001784 42 1 0.000001343 0.000002727 0.000004793 43 1 0.000002137 -0.000001729 -0.000002470 44 1 0.000000341 0.000000305 0.000003498 45 1 0.000000805 -0.000000999 -0.000003411 46 1 0.000000571 0.000000746 -0.000000465 47 1 0.000001409 -0.000000739 -0.000003204 48 1 -0.000001943 0.000002013 -0.000003482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016609 RMS 0.000004248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009713 RMS 0.000001999 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= -7.03D-09 DEPred=-6.28D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00283 0.00371 0.00622 0.00676 Eigenvalues --- 0.01013 0.01021 0.01334 0.01517 0.01591 Eigenvalues --- 0.01807 0.01813 0.01868 0.02048 0.02059 Eigenvalues --- 0.02089 0.02122 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02184 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02244 0.02251 0.02262 Eigenvalues --- 0.02423 0.02499 0.02532 0.02730 0.02876 Eigenvalues --- 0.03998 0.04624 0.04931 0.05164 0.05587 Eigenvalues --- 0.05649 0.05684 0.05906 0.06613 0.06634 Eigenvalues --- 0.07216 0.07852 0.08624 0.09204 0.12730 Eigenvalues --- 0.14773 0.15736 0.15945 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16026 0.16097 0.16183 0.16432 0.16928 Eigenvalues --- 0.17498 0.19116 0.20395 0.22019 0.22332 Eigenvalues --- 0.22727 0.22983 0.23533 0.23901 0.24174 Eigenvalues --- 0.24518 0.24771 0.24810 0.25000 0.25033 Eigenvalues --- 0.25143 0.25212 0.25770 0.25974 0.27199 Eigenvalues --- 0.27518 0.28705 0.29419 0.30203 0.31776 Eigenvalues --- 0.32697 0.33037 0.34224 0.34312 0.34452 Eigenvalues --- 0.34499 0.34573 0.34686 0.34864 0.35333 Eigenvalues --- 0.35343 0.35365 0.35418 0.35469 0.35526 Eigenvalues --- 0.35609 0.35887 0.35907 0.36141 0.36225 Eigenvalues --- 0.37358 0.41280 0.41573 0.41686 0.42348 Eigenvalues --- 0.42835 0.43030 0.44841 0.45339 0.46207 Eigenvalues --- 0.46513 0.46898 0.47379 0.47536 0.47896 Eigenvalues --- 0.48366 0.49112 0.49232 0.52013 0.52601 Eigenvalues --- 0.53298 0.54361 0.56164 0.57756 0.61448 Eigenvalues --- 0.63519 0.66638 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.20183922D-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: 1.68634 -0.68634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024270 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 3.30552 -0.00001 -0.00001 -0.00002 -0.00003 3.30549 R2 3.23619 0.00000 -0.00000 0.00001 0.00000 3.23619 R3 2.55784 -0.00000 -0.00001 -0.00001 -0.00001 2.55783 R4 2.53740 0.00000 0.00002 0.00000 0.00002 2.53741 R5 2.66292 0.00001 0.00002 0.00001 0.00002 2.66294 R6 1.84559 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55269 0.00001 0.00001 0.00001 0.00002 2.55271 R8 2.73026 0.00000 0.00000 0.00001 0.00001 2.73027 R9 2.53366 0.00000 -0.00001 0.00000 -0.00001 2.53366 R10 2.45204 0.00000 -0.00000 0.00001 0.00000 2.45205 R11 2.59996 -0.00001 -0.00001 -0.00001 -0.00001 2.59994 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50224 -0.00000 0.00001 -0.00000 0.00001 2.50224 R14 2.55797 -0.00000 -0.00001 -0.00001 -0.00001 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19876 R16 2.94149 -0.00000 -0.00001 -0.00001 -0.00003 2.94146 R17 2.92866 0.00001 -0.00001 0.00002 0.00001 2.92867 R18 2.89463 0.00001 -0.00002 0.00002 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00000 0.00000 2.89073 R20 2.83988 0.00000 0.00001 0.00000 0.00001 2.83989 R21 2.06883 -0.00000 0.00001 -0.00000 0.00000 2.06884 R22 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63689 0.00001 0.00000 0.00001 0.00002 2.63690 R25 2.63785 -0.00000 -0.00001 -0.00000 -0.00001 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61885 -0.00000 0.00001 -0.00001 0.00000 2.61885 R30 2.63050 0.00000 0.00000 0.00000 0.00001 2.63051 R31 2.04912 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59529 0.00000 0.00000 0.00000 0.00001 2.59530 R33 2.77361 0.00000 -0.00000 0.00001 0.00001 2.77361 R34 2.62425 0.00000 -0.00001 0.00001 -0.00000 2.62424 R35 2.04819 0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62265 -0.00000 -0.00000 -0.00001 -0.00001 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65244 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61866 -0.00000 -0.00001 -0.00000 -0.00001 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R47 2.65197 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00001 -0.00001 0.00000 2.69958 A1 1.56206 0.00000 0.00000 0.00000 0.00001 1.56207 A2 1.85977 -0.00000 0.00000 -0.00002 -0.00002 1.85976 A3 2.09164 0.00001 -0.00001 0.00001 0.00000 2.09164 A4 1.91269 -0.00000 -0.00000 -0.00001 -0.00001 1.91268 A5 2.26713 -0.00000 0.00000 -0.00002 -0.00002 2.26711 A6 1.95536 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00001 0.00001 1.79111 A8 1.79065 0.00000 0.00000 0.00001 0.00001 1.79066 A9 1.87905 -0.00000 0.00001 -0.00002 -0.00001 1.87904 A10 1.90095 -0.00000 0.00001 -0.00001 -0.00000 1.90094 A11 1.93594 0.00000 -0.00003 0.00002 -0.00001 1.93593 A12 1.92269 -0.00000 -0.00001 -0.00000 -0.00001 1.92268 A13 1.90961 0.00000 0.00001 0.00001 0.00002 1.90963 A14 1.91535 0.00000 0.00000 0.00001 0.00001 1.91536 A15 1.94104 0.00000 0.00000 0.00001 0.00001 1.94105 A16 1.94623 0.00000 0.00002 -0.00000 0.00002 1.94625 A17 1.85777 -0.00000 -0.00001 0.00001 0.00000 1.85777 A18 1.92592 -0.00000 -0.00000 -0.00001 -0.00001 1.92591 A19 1.90683 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88358 -0.00000 -0.00001 -0.00000 -0.00002 1.88357 A21 1.91742 0.00001 -0.00001 0.00003 0.00002 1.91744 A22 1.90173 -0.00000 -0.00001 0.00001 0.00000 1.90173 A23 1.88252 -0.00000 0.00000 -0.00001 -0.00001 1.88251 A24 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90662 0.00000 0.00001 -0.00000 0.00001 1.90663 A27 2.14231 0.00000 -0.00001 -0.00000 -0.00001 2.14230 A28 2.10621 0.00000 -0.00000 0.00000 0.00000 2.10622 A29 2.03461 -0.00000 0.00001 -0.00000 0.00000 2.03462 A30 1.92334 -0.00000 -0.00002 0.00000 -0.00001 1.92333 A31 1.92853 -0.00000 0.00001 -0.00001 0.00000 1.92853 A32 1.92273 -0.00000 0.00001 -0.00001 0.00001 1.92273 A33 1.89843 0.00000 -0.00000 0.00000 0.00000 1.89843 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89643 A35 1.89370 0.00000 -0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12101 0.00001 -0.00000 0.00002 0.00001 2.12103 A38 2.17846 -0.00001 0.00000 -0.00002 -0.00002 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00001 2.08190 A40 2.04592 -0.00000 0.00000 -0.00000 -0.00000 2.04592 A41 2.15534 -0.00000 -0.00001 -0.00000 -0.00001 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05813 -0.00000 0.00000 -0.00001 -0.00000 2.05813 A44 2.09289 0.00000 0.00000 0.00000 0.00001 2.09289 A45 2.00214 0.00000 -0.00001 0.00000 -0.00000 2.00214 A46 2.07479 0.00000 -0.00001 0.00000 -0.00001 2.07478 A47 2.20617 -0.00000 0.00002 -0.00001 0.00001 2.20618 A48 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11125 0.00000 -0.00001 0.00001 -0.00001 2.11124 A50 2.12339 -0.00000 0.00002 -0.00001 0.00001 2.12339 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00001 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00001 -0.00000 0.00001 2.09467 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A55 2.14137 0.00000 0.00001 0.00001 0.00002 2.14139 A56 2.21514 -0.00000 -0.00002 -0.00001 -0.00002 2.21511 A57 1.92153 -0.00000 -0.00000 -0.00001 -0.00001 1.92152 A58 2.10887 0.00000 -0.00000 0.00000 0.00000 2.10887 A59 2.25272 0.00000 0.00000 0.00000 0.00001 2.25273 A60 2.06873 -0.00000 -0.00000 -0.00001 -0.00001 2.06872 A61 2.08501 0.00000 -0.00001 0.00000 -0.00000 2.08501 A62 2.12944 0.00000 0.00001 0.00000 0.00001 2.12945 A63 2.12451 -0.00000 0.00001 -0.00000 0.00001 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 0.00000 2.08287 A65 2.07581 0.00000 -0.00001 0.00000 -0.00001 2.07580 A66 2.00348 -0.00000 -0.00000 -0.00001 -0.00001 2.00347 A67 2.12248 -0.00000 0.00001 -0.00000 0.00001 2.12248 A68 2.15720 0.00000 -0.00001 0.00001 0.00000 2.15721 A69 2.10807 -0.00000 0.00001 0.00000 0.00001 2.10808 A70 2.09971 -0.00000 0.00001 -0.00000 0.00000 2.09971 A71 2.07534 0.00000 -0.00001 0.00000 -0.00001 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00001 -0.00000 0.00000 2.07377 A74 2.10082 0.00000 -0.00001 0.00001 -0.00000 2.10081 A75 2.08933 -0.00000 0.00001 -0.00000 0.00000 2.08933 A76 2.10124 0.00000 -0.00001 0.00000 -0.00000 2.10124 A77 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08871 0.00000 0.00001 0.00000 0.00001 2.08872 A79 2.10232 -0.00000 -0.00001 -0.00000 -0.00001 2.10231 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09583 0.00000 -0.00001 0.00000 -0.00001 2.09582 A82 2.09323 -0.00000 0.00001 0.00000 0.00001 2.09324 A83 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09413 A84 3.14161 0.00000 -0.00002 0.00002 0.00001 3.14161 A85 3.14125 0.00000 -0.00005 0.00010 0.00005 3.14130 D1 0.00510 0.00000 -0.00006 0.00014 0.00008 0.00518 D2 -3.12653 0.00000 -0.00005 0.00009 0.00003 -3.12649 D3 -0.00430 -0.00000 0.00007 -0.00015 -0.00008 -0.00437 D4 3.12617 -0.00000 0.00004 -0.00004 -0.00000 3.12616 D5 -2.85303 -0.00000 0.00007 -0.00006 0.00001 -2.85302 D6 -0.76843 -0.00000 0.00007 -0.00008 -0.00001 -0.76844 D7 1.34135 -0.00000 0.00006 -0.00006 0.00000 1.34135 D8 3.00646 -0.00000 -0.00008 -0.00000 -0.00008 3.00638 D9 0.01306 0.00000 -0.00004 0.00008 0.00003 0.01309 D10 -1.01164 0.00000 -0.00001 0.00003 0.00001 -1.01163 D11 1.06833 0.00000 -0.00002 0.00005 0.00002 1.06836 D12 3.13615 0.00000 -0.00001 0.00004 0.00003 3.13618 D13 1.94764 -0.00000 -0.00007 -0.00007 -0.00013 1.94751 D14 -2.25557 -0.00000 -0.00007 -0.00005 -0.00012 -2.25570 D15 -0.18776 -0.00000 -0.00006 -0.00005 -0.00011 -0.18787 D16 -0.02032 0.00000 0.00003 -0.00002 0.00000 -0.02031 D17 3.12985 0.00000 0.00002 0.00000 0.00002 3.12987 D18 -2.99420 0.00000 0.00007 0.00006 0.00014 -2.99406 D19 0.15597 0.00000 0.00007 0.00009 0.00016 0.15612 D20 -0.00434 -0.00000 0.00003 -0.00008 -0.00006 -0.00440 D21 3.12690 -0.00000 0.00002 -0.00003 -0.00001 3.12689 D22 0.00092 -0.00000 0.00003 -0.00004 -0.00001 0.00092 D23 -3.12775 -0.00000 -0.00001 0.00001 -0.00000 -3.12775 D24 -0.00194 -0.00000 0.00005 -0.00011 -0.00006 -0.00201 D25 3.13255 0.00000 0.00000 -0.00000 -0.00000 3.13255 D26 0.01766 -0.00000 0.00000 -0.00004 -0.00004 0.01762 D27 -3.13296 -0.00000 0.00001 -0.00007 -0.00006 -3.13302 D28 -0.00971 0.00000 -0.00003 0.00010 0.00007 -0.00964 D29 3.13915 -0.00000 0.00002 -0.00001 0.00000 3.13915 D30 -0.93666 -0.00000 0.00005 -0.00005 -0.00000 -0.93666 D31 1.22115 -0.00000 0.00006 -0.00005 0.00000 1.22116 D32 -3.01192 -0.00000 0.00005 -0.00005 -0.00000 -3.01193 D33 -3.00736 0.00000 0.00004 -0.00002 0.00001 -3.00735 D34 -0.84954 0.00000 0.00005 -0.00003 0.00002 -0.84952 D35 1.20056 0.00000 0.00004 -0.00003 0.00001 1.20057 D36 1.16879 0.00000 0.00003 -0.00004 -0.00001 1.16878 D37 -2.95658 -0.00000 0.00004 -0.00004 -0.00000 -2.95658 D38 -0.90647 -0.00000 0.00003 -0.00004 -0.00001 -0.90648 D39 1.23618 0.00000 -0.00004 0.00003 -0.00001 1.23617 D40 -0.84491 0.00000 -0.00003 0.00000 -0.00002 -0.84493 D41 -2.95519 0.00000 -0.00004 0.00002 -0.00002 -2.95521 D42 -2.98977 -0.00000 -0.00002 -0.00001 -0.00003 -2.98980 D43 1.21233 -0.00000 -0.00001 -0.00003 -0.00004 1.21229 D44 -0.89795 -0.00000 -0.00002 -0.00002 -0.00004 -0.89800 D45 -0.88618 0.00000 -0.00001 0.00000 -0.00001 -0.88619 D46 -2.96727 -0.00000 0.00000 -0.00002 -0.00002 -2.96729 D47 1.20564 0.00000 -0.00001 -0.00001 -0.00002 1.20562 D48 -3.05721 -0.00000 -0.00000 -0.00001 -0.00002 -3.05722 D49 0.07302 -0.00000 -0.00000 -0.00002 -0.00003 0.07299 D50 1.15554 0.00000 -0.00001 -0.00000 -0.00001 1.15553 D51 -1.99741 0.00000 -0.00001 -0.00001 -0.00002 -1.99744 D52 -0.95595 -0.00000 -0.00001 -0.00001 -0.00002 -0.95597 D53 2.17427 -0.00000 -0.00001 -0.00002 -0.00003 2.17424 D54 1.11576 -0.00000 -0.00002 0.00000 -0.00002 1.11574 D55 -0.98280 -0.00000 -0.00001 0.00000 -0.00001 -0.98281 D56 -3.07507 -0.00000 -0.00003 0.00000 -0.00002 -3.07509 D57 -1.05358 -0.00000 -0.00005 0.00000 -0.00004 -1.05363 D58 3.13104 -0.00000 -0.00004 0.00000 -0.00004 3.13100 D59 1.03877 -0.00000 -0.00005 0.00001 -0.00005 1.03872 D60 -3.12180 0.00000 -0.00003 0.00002 -0.00002 -3.12182 D61 1.06282 0.00000 -0.00002 0.00001 -0.00001 1.06281 D62 -1.02945 0.00000 -0.00004 0.00002 -0.00002 -1.02946 D63 1.87910 -0.00000 0.00021 -0.00001 0.00020 1.87931 D64 -1.25137 -0.00000 0.00022 -0.00007 0.00015 -1.25122 D65 -2.23772 0.00000 0.00023 -0.00001 0.00022 -2.23750 D66 0.91499 0.00000 0.00023 -0.00006 0.00017 0.91516 D67 -0.15535 -0.00000 0.00022 -0.00002 0.00020 -0.15515 D68 2.99736 -0.00000 0.00023 -0.00008 0.00015 2.99751 D69 -0.00736 -0.00000 -0.00001 -0.00001 -0.00001 -0.00738 D70 3.12621 -0.00000 0.00000 -0.00002 -0.00002 3.12619 D71 -3.13803 -0.00000 -0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 0.00001 -0.00001 -0.00000 -0.00446 D73 -3.12842 0.00000 0.00000 0.00001 0.00001 -3.12840 D74 0.01974 0.00000 -0.00000 0.00002 0.00002 0.01976 D75 0.00249 0.00000 -0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 -0.00001 0.00001 0.00001 -3.13254 D77 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D78 -0.00258 -0.00000 0.00000 -0.00001 -0.00000 -0.00258 D79 0.00292 0.00000 -0.00000 0.00001 0.00000 0.00292 D80 -3.13631 0.00000 -0.00000 0.00001 0.00000 -3.13631 D81 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 0.00000 -0.00001 -0.00000 3.13573 D84 -0.00594 -0.00000 0.00000 -0.00001 -0.00001 -0.00595 D85 0.00292 0.00000 -0.00008 0.00014 0.00006 0.00298 D86 -3.12637 0.00000 -0.00004 0.00002 -0.00002 -3.12638 D87 3.13046 0.00000 -0.00003 0.00009 0.00006 3.13052 D88 0.00117 -0.00000 0.00001 -0.00003 -0.00002 0.00115 D89 -2.96710 -0.00000 -0.00035 -0.00012 -0.00046 -2.96757 D90 0.17652 -0.00000 -0.00034 -0.00011 -0.00046 0.17606 D91 0.18907 -0.00000 -0.00039 -0.00007 -0.00046 0.18861 D92 -2.95050 -0.00000 -0.00039 -0.00006 -0.00045 -2.95095 D93 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00001 0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 0.00000 0.00000 3.13993 D97 3.13903 -0.00000 0.00000 -0.00001 -0.00001 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00001 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13171 0.00000 -0.00001 -0.00000 -0.00001 -3.13172 D102 0.02250 -0.00000 -0.00004 -0.00000 -0.00004 0.02246 D103 0.00787 -0.00000 -0.00002 -0.00001 -0.00002 0.00784 D104 -3.12111 -0.00000 -0.00004 -0.00001 -0.00005 -3.12116 D105 3.13344 -0.00000 0.00001 -0.00000 0.00001 3.13345 D106 -0.00453 -0.00000 0.00001 -0.00000 0.00001 -0.00452 D107 -0.00619 0.00000 0.00001 0.00000 0.00002 -0.00617 D108 3.13903 0.00000 0.00001 0.00000 0.00002 3.13905 D109 -0.00428 0.00000 0.00001 0.00001 0.00001 -0.00426 D110 -3.13960 -0.00000 -0.00001 0.00000 -0.00001 -3.13961 D111 3.12488 0.00000 0.00003 0.00001 0.00004 3.12492 D112 -0.01045 0.00000 0.00001 0.00000 0.00002 -0.01043 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 -0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13992 -0.00000 -0.00000 -0.00001 -0.00001 -3.13993 D119 3.13427 0.00000 0.00002 0.00000 0.00002 3.13429 D120 -0.00456 -0.00000 0.00001 -0.00000 0.00001 -0.00455 D121 0.00274 0.00000 -0.00001 -0.00000 -0.00001 0.00274 D122 3.14157 0.00000 -0.00000 0.00001 0.00000 3.14157 D123 -3.14110 -0.00000 -0.00000 -0.00000 -0.00001 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00001 0.00001 -0.00227 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001602 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-3.679413D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761873 -1.633121 2.627164 2 9 0 -3.562653 -1.018505 1.751346 3 9 0 -6.953661 -0.906321 -1.480880 4 8 0 -0.769941 0.275535 -1.203531 5 7 0 -2.138864 1.986184 0.763908 6 7 0 1.556323 -1.068407 0.257630 7 7 0 -1.855159 2.696628 -0.349437 8 7 0 -3.726080 3.486562 0.631416 9 7 0 8.613601 0.928098 -1.745907 10 6 0 -1.497889 -0.216221 -0.101702 11 6 0 -0.873104 -1.582573 0.305227 12 6 0 -1.382016 0.793680 1.068129 13 6 0 -2.971782 -0.418756 -0.466329 14 6 0 -0.802396 -2.536371 -0.888620 15 6 0 0.489329 -1.405960 0.914336 16 6 0 -3.934360 -0.803669 0.467694 17 6 0 -3.417823 -0.208167 -1.772163 18 6 0 2.655933 -0.964199 1.077940 19 6 0 -5.274518 -0.974181 0.158760 20 6 0 -4.752377 -0.368084 -2.134204 21 6 0 -3.260826 2.459196 1.325230 22 6 0 2.411912 -1.233695 2.402317 23 6 0 -5.660372 -0.748701 -1.156054 24 6 0 3.943046 -0.572084 0.491576 25 6 0 -2.835797 3.584843 -0.383480 26 6 0 5.139609 -0.645241 1.221659 27 6 0 3.982861 -0.108946 -0.832830 28 6 0 6.342506 -0.258940 0.652399 29 6 0 5.180371 0.278515 -1.413947 30 6 0 6.367844 0.206475 -0.671301 31 6 0 7.605558 0.604031 -1.263579 32 1 0 -1.531047 -2.008864 1.069384 33 1 0 -0.331521 1.063655 1.198783 34 1 0 -1.765763 0.383502 2.000848 35 1 0 -0.133988 -2.135443 -1.652008 36 1 0 -1.794174 -2.675036 -1.327055 37 1 0 -0.424556 -3.511370 -0.570099 38 1 0 -0.985434 1.225198 -1.277992 39 1 0 -2.686436 0.083299 -2.517767 40 1 0 -5.988718 -1.269819 0.918537 41 1 0 -5.088822 -0.202654 -3.151950 42 1 0 -3.687021 2.036441 2.223951 43 1 0 3.095221 -1.209321 3.239868 44 1 0 -2.900111 4.328277 -1.165911 45 1 0 5.137297 -1.017899 2.240954 46 1 0 3.057387 -0.055439 -1.396078 47 1 0 7.264162 -0.319873 1.222097 48 1 0 5.203973 0.638557 -2.437553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454923 0.000000 3 F 8.771188 4.686022 0.000000 4 O 4.545729 4.266740 6.301753 0.000000 5 N 4.998537 3.468481 6.048796 2.944671 0.000000 6 N 2.562176 5.332691 8.687262 3.058215 4.820918 7 N 5.869901 4.596850 6.344772 2.787268 1.350835 8 N 7.094779 4.645060 5.846067 4.734604 2.188136 9 N 9.345226 12.817223 15.677213 9.421830 11.092080 10 C 3.815868 2.888026 5.669552 1.409169 2.451676 11 C 2.840264 3.105334 6.373434 2.395738 3.814258 12 C 3.593914 2.916500 6.358512 2.409056 1.444796 13 C 4.998457 2.372111 4.137921 2.423553 2.826831 14 C 3.952662 4.110031 6.391079 2.829671 4.997049 15 C 1.749189 4.155630 7.834845 2.983044 4.293794 16 C 5.235066 1.353545 3.594949 3.737809 3.330890 17 C 6.233332 3.618388 3.615857 2.751106 3.589229 18 C 2.536734 6.255177 9.944607 4.298682 5.638569 19 C 6.554787 2.338541 2.347882 4.869172 4.354570 20 C 7.394451 4.115336 2.358429 4.140071 4.557640 21 C 5.884233 3.516686 5.730445 4.167435 1.340754 22 C 1.712520 6.013775 10.143981 5.040249 5.810471 23 C 7.506009 3.595301 1.342741 4.996761 4.854572 24 C 3.975726 7.623767 11.078833 5.079774 6.603676 25 C 7.016720 5.126072 6.191256 3.986447 2.087564 26 C 4.702757 8.726354 12.394316 6.453849 7.753071 27 C 4.966833 8.027455 10.984684 4.782716 6.664433 28 C 6.077132 9.994838 13.481767 7.370010 8.774204 29 C 6.285543 9.388386 12.191925 5.954032 7.824985 30 C 6.759504 10.294880 13.392395 7.157934 8.808591 31 C 8.184054 11.681238 14.638963 8.382154 10.048622 32 H 2.797382 2.360785 6.092963 3.311179 4.052551 33 H 3.241665 3.883417 7.410408 2.566020 2.075251 34 H 3.293629 2.292747 6.379683 3.357285 2.058595 35 H 4.400706 4.958438 6.931664 2.533453 5.181119 36 H 4.822325 3.917674 5.456402 3.125729 5.120343 37 H 3.893318 4.631537 7.088372 3.855020 5.911136 38 H 5.145223 4.566524 6.340684 0.976648 2.465534 39 H 6.427072 4.495225 4.501521 2.331764 3.832779 40 H 6.972939 2.577309 2.611599 5.841825 5.044486 41 H 8.347158 5.199723 2.601009 4.762114 5.369097 42 H 5.781084 3.093787 5.749484 4.832989 2.128624 43 H 2.449392 6.824909 11.106633 6.073555 6.613416 44 H 7.958381 6.126779 6.628083 4.578619 3.128753 45 H 4.435312 8.713716 12.651315 6.959376 8.009289 46 H 4.893357 7.393152 10.047501 3.846435 5.986217 47 H 6.780752 10.862233 14.484354 8.413382 9.692510 48 H 7.109440 9.856290 12.292678 6.110830 8.122974 6 7 8 9 10 6 N 0.000000 7 N 5.116857 0.000000 8 N 6.985072 2.255308 0.000000 9 N 7.602984 10.708537 12.824396 0.000000 10 C 3.191168 2.945115 4.383252 10.308012 0.000000 11 C 2.483697 4.438983 5.825976 10.025378 1.556556 12 C 3.571850 2.419622 3.596800 10.385049 1.549784 13 C 4.631404 3.311514 4.126199 11.733391 1.531775 14 C 3.005389 5.365007 6.865432 10.069682 2.546772 15 C 1.297568 4.891316 6.464247 8.861633 2.529199 16 C 5.501074 4.152452 4.298403 12.858864 2.570155 17 C 5.440790 3.592200 4.418511 12.084989 2.544926 18 C 1.375830 5.982392 7.793507 6.859207 4.382381 19 C 6.832206 5.042332 4.745449 14.146599 3.860734 20 C 6.783142 4.579489 4.853889 13.434293 3.840028 21 C 6.065367 2.199269 1.324130 12.360347 3.507412 22 C 2.314959 6.420863 7.943038 7.768016 4.753095 23 C 7.360802 5.196207 4.987383 14.384224 4.326830 24 C 2.448982 6.709021 8.677999 5.391750 5.484742 25 C 6.430744 1.323532 1.353616 11.832296 4.039490 26 C 3.734750 7.909691 9.799011 4.832233 6.781720 27 C 2.828030 6.495182 8.631307 4.832487 5.530341 28 C 4.870177 8.771588 10.742701 3.509816 7.876692 29 C 4.212136 7.515260 9.685037 3.509876 6.823921 30 C 5.063494 8.597804 10.693144 2.592093 7.897650 31 C 6.457891 9.732408 11.845083 1.163535 9.213876 32 H 3.327951 4.925419 5.933775 10.930028 2.141521 33 H 2.999235 2.717546 4.208968 9.418322 2.165585 34 H 4.022823 3.298845 3.917546 11.048347 2.202757 35 H 2.764496 5.292261 7.051531 9.269004 2.819058 36 H 4.039594 5.460241 6.747827 11.021788 2.763159 37 H 3.252244 6.374524 7.830374 10.138033 3.497063 38 H 3.752238 1.945184 4.033701 9.615025 1.929755 39 H 5.199064 3.496021 4.751885 11.357830 2.709192 40 H 7.576609 5.867432 5.274953 15.005260 4.724246 41 H 7.518824 5.168800 5.457219 13.820708 4.711581 42 H 6.403059 3.227056 2.154192 12.972799 3.908382 43 H 3.358840 7.255743 8.682481 7.738155 5.766194 44 H 7.142161 2.102578 2.149672 12.019284 4.873523 45 H 4.093837 8.330803 10.071754 5.636192 7.082120 46 H 2.452355 5.727341 7.916560 5.653428 4.738333 47 H 5.836945 9.732986 11.645740 3.491056 8.862095 48 H 4.845935 7.643770 9.862836 3.491099 7.148552 11 12 13 14 15 11 C 0.000000 12 C 2.547074 0.000000 13 C 2.520758 2.520302 0.000000 14 C 1.529707 3.905645 3.060859 0.000000 15 C 1.502807 2.892058 3.854880 2.489384 0.000000 16 C 3.162969 3.070262 1.395390 3.827668 4.486788 17 C 3.560917 3.635308 1.395887 3.611320 4.890584 18 C 3.665184 4.404006 5.861182 4.277747 2.217227 19 C 4.445676 4.370795 2.449862 4.851527 5.829172 20 C 4.740735 4.792073 2.440264 4.674965 6.151932 21 C 4.803906 2.523880 3.402329 5.991719 5.401104 22 C 3.912906 4.503798 6.154464 4.781110 2.437230 23 C 5.074309 5.062633 2.795192 5.183359 6.522064 24 C 4.924543 5.527569 6.982546 5.318138 3.578022 25 C 5.570338 3.465724 4.006764 6.469864 6.135870 26 C 6.153955 6.680244 8.288261 6.583090 4.722102 27 C 5.200687 5.762836 6.971181 5.366022 4.115775 28 C 7.344219 7.806989 9.382593 7.655785 5.970255 29 C 6.562299 7.034985 8.236611 6.632726 5.501294 30 C 7.522342 7.964343 9.362775 7.680024 6.298502 31 C 8.895510 9.287051 10.656539 8.983118 7.708702 32 H 1.094782 2.806504 2.638670 2.154757 2.114107 33 H 2.845044 1.092473 3.455593 4.187978 2.617958 34 H 2.745436 1.088793 2.860955 4.219331 3.077031 35 H 2.163961 4.187659 3.522205 1.090996 2.739853 36 H 2.169376 4.235419 2.686710 1.093195 3.442205 37 H 2.165098 4.704676 4.007916 1.093089 2.733402 38 H 3.225333 2.418216 2.703139 3.786094 3.728836 39 H 3.746011 3.881340 2.131168 3.614747 4.907413 40 H 5.161731 5.049961 3.426961 5.636302 6.479478 41 H 5.623925 5.704574 3.426531 5.379809 7.007025 42 H 4.969597 2.862416 3.711761 6.238572 5.568403 43 H 4.949650 5.364150 7.153280 5.830685 3.498205 44 H 6.419591 4.448474 4.798840 7.183362 6.978338 45 H 6.339623 6.867225 8.570037 6.883309 4.849136 46 H 4.547014 5.147972 6.111245 4.616326 3.709022 47 H 8.285540 8.718951 10.374735 8.627708 6.868236 48 H 7.027598 7.462515 8.476238 6.968201 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374529 0.000000 18 C 6.620433 6.751680 0.000000 19 C 1.385834 2.786136 7.983548 0.000000 20 C 2.762021 1.392007 8.096683 2.428512 0.000000 21 C 3.440248 4.090638 6.840236 4.147732 4.710194 22 C 6.648523 7.243189 1.373372 8.011373 8.523869 23 C 2.370378 2.387634 8.613832 1.388690 1.387841 24 C 7.880846 7.709691 1.467732 9.232331 9.085523 25 C 4.603300 4.080946 7.279329 5.198661 4.729053 26 C 9.106617 9.076543 2.508194 10.473394 10.449403 27 C 8.053347 7.460717 2.478555 9.350451 8.835446 28 C 10.292950 10.057091 3.777472 11.649484 11.439995 29 C 9.369633 8.619403 3.758540 10.646471 9.979796 30 C 10.414082 9.856120 4.267154 11.731476 11.230740 31 C 11.753664 11.064955 5.695686 13.054123 12.426646 32 H 2.755075 3.857048 4.315344 3.989158 4.830332 33 H 4.123329 4.468703 3.612711 5.446801 5.718623 34 H 2.909081 4.161127 4.713752 4.189027 5.155909 35 H 4.550779 3.809514 4.075302 5.572473 4.968459 36 H 3.362073 2.986603 5.339889 4.148897 3.837250 37 H 4.552733 4.616899 4.323601 5.521838 5.572855 38 H 3.982447 2.866226 4.858336 5.029687 4.178696 39 H 3.355145 1.084345 6.524360 3.870429 2.149180 40 H 2.154284 3.869945 8.651520 1.083856 3.414805 41 H 3.846534 2.167045 8.857378 3.404488 1.084606 42 H 3.348409 4.591260 7.109870 3.981081 5.090211 43 H 7.567332 8.279039 2.219683 8.921941 9.548461 44 H 5.484086 4.605962 7.994673 5.958910 5.140455 45 H 9.245827 9.484242 2.740922 10.618066 10.833740 46 H 7.274477 6.487920 2.666040 8.525388 7.850795 47 H 11.234326 11.094272 4.655289 12.600686 12.476550 48 H 9.696886 8.688788 4.628177 10.915151 10.011705 21 22 23 24 25 21 C 0.000000 22 C 6.854014 0.000000 23 C 4.712239 8.835100 0.000000 24 C 7.859988 2.536343 9.745333 0.000000 25 C 2.089837 7.649668 5.230172 7.999905 0.000000 26 C 8.956314 3.029945 11.059105 1.403615 9.169361 27 C 7.982705 3.768172 9.669834 1.403615 7.767888 28 C 10.003246 4.411568 12.148227 2.425145 10.004447 29 C 9.138504 4.951264 10.892354 2.426007 8.732274 30 C 10.088219 5.212544 12.075815 2.799657 9.808324 31 C 11.323509 6.617400 13.335154 4.228215 10.894113 32 H 4.798036 4.233736 4.857150 5.688927 5.924757 33 H 3.247206 3.775279 6.101356 4.631167 3.889902 34 H 2.645785 4.497718 5.139639 5.981768 4.132623 35 H 6.304901 4.871582 5.719261 4.864284 6.452179 36 H 5.962049 5.803175 4.322904 6.375384 6.415715 37 H 6.876362 4.697724 5.948903 5.370522 7.497010 38 H 3.671093 5.579676 5.076040 5.536381 3.129204 39 H 4.554496 7.206584 3.375023 7.309974 4.103450 40 H 4.638140 8.530737 2.164094 9.965393 5.933287 41 H 5.520160 9.390098 2.146728 9.746097 5.204391 42 H 1.080770 6.922614 4.803704 8.247633 3.149734 43 H 7.584404 1.081201 9.807992 2.945842 8.443318 44 H 3.135182 8.478524 5.778826 8.578439 1.081216 45 H 9.135492 2.738673 11.322623 2.164557 9.573042 46 H 7.324529 4.028986 8.748574 2.148151 7.000473 47 H 10.886194 5.076645 13.148501 3.409851 10.946865 48 H 9.440661 5.892816 11.027271 3.411068 8.805550 26 27 28 29 30 26 C 0.000000 27 C 2.417975 0.000000 28 C 1.385729 2.792190 0.000000 29 C 2.793100 1.386309 2.430885 0.000000 30 C 2.411903 2.411167 1.403365 1.402429 0.000000 31 C 3.717256 3.717232 2.451732 2.451551 1.428558 32 H 6.810309 6.134434 8.076443 7.512800 8.386309 33 H 5.731851 4.910838 6.825718 6.150102 7.008100 34 H 7.024928 6.427979 8.244699 7.740841 8.563135 35 H 6.187851 4.661136 7.125765 5.841770 6.979985 36 H 7.661159 6.340600 8.715579 7.574648 8.680533 37 H 6.510379 5.574123 7.606966 6.818395 7.743986 38 H 6.874806 5.163532 7.721902 6.239539 7.448260 39 H 8.704083 6.881533 9.575430 7.946268 9.241461 40 H 11.149961 10.190549 12.375450 11.514615 12.545582 41 H 11.133065 9.363895 12.047883 10.426337 11.729288 42 H 9.279300 8.530749 10.408168 9.744498 10.622220 43 H 2.927606 4.311102 4.259469 5.312203 5.292616 44 H 9.750563 8.196047 10.477346 9.041918 10.155239 45 H 1.085284 3.406915 2.133555 3.878253 3.390364 46 H 3.396478 1.084718 3.876812 2.149163 3.398974 47 H 2.149323 3.877390 1.085228 3.413061 2.159950 48 H 3.878416 2.150584 3.413145 1.085337 2.158921 31 32 33 34 35 31 C 0.000000 32 H 9.785064 0.000000 33 H 8.322962 3.300906 0.000000 34 H 9.926065 2.578009 1.778473 0.000000 35 H 8.219256 3.061662 4.289552 4.727698 0.000000 36 H 9.955464 2.501188 4.743103 4.520000 1.775661 37 H 9.049871 2.483898 4.905961 4.855783 1.774298 38 H 8.613431 4.033240 2.566732 3.473925 3.486941 39 H 10.381199 4.310420 4.507712 4.621216 3.491038 40 H 13.895224 4.521037 6.125970 4.662425 6.452509 41 H 12.859392 5.808599 6.569957 6.159353 5.525928 42 H 11.905335 4.727128 3.640970 2.544251 6.712058 43 H 6.626644 5.172293 4.590752 5.263214 5.934302 44 H 11.146687 6.857859 4.779873 5.184241 7.047510 45 H 4.583090 6.842616 5.943649 7.047966 6.647594 46 H 4.597642 5.563101 4.412524 5.915619 3.817957 47 H 2.673712 8.957216 7.720693 9.090695 8.141831 48 H 2.673390 8.041638 6.636666 8.266902 6.066794 36 37 38 39 40 36 H 0.000000 37 H 1.774342 0.000000 38 H 3.983502 4.821906 0.000000 39 H 3.134061 4.672383 2.394657 0.000000 40 H 4.961000 6.180654 6.006887 4.954207 0.000000 41 H 4.505288 6.274467 4.731624 2.501083 4.303199 42 H 6.196010 7.016310 4.496698 5.224923 4.234769 43 H 6.849181 5.674866 6.556652 8.261282 9.376042 44 H 7.091929 8.242780 3.647965 4.460157 6.724811 45 H 7.970074 6.712200 7.409609 9.223279 11.207161 46 H 5.514045 4.974900 4.242450 5.853968 9.416165 47 H 9.700434 8.515516 8.757484 10.637835 13.290349 48 H 7.822222 7.238068 6.324357 7.910329 11.839829 41 42 43 44 45 41 H 0.000000 42 H 5.989901 0.000000 43 H 10.432990 7.587217 0.000000 44 H 5.409634 4.166882 9.274690 0.000000 45 H 11.589718 9.337980 2.281348 10.236614 0.000000 46 H 8.334596 7.935214 4.777538 7.400117 4.298878 47 H 13.105047 11.246526 4.716205 11.428925 2.459444 48 H 10.351793 10.135752 6.332030 8.994848 4.963539 46 47 48 46 H 0.000000 47 H 4.962028 0.000000 48 H 2.484780 4.307668 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865481 0.0628063 0.0601882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1638674992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1096105073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000005 -0.000018 -0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1353 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 6 cycles NFock= 6 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 -0.000001508 0.000003151 -0.000004015 2 9 0.000000554 -0.000001163 0.000000952 3 9 0.000004094 0.000001192 0.000004699 4 8 0.000002277 0.000000235 0.000003150 5 7 0.000010664 0.000000980 0.000002171 6 7 0.000003346 0.000002845 -0.000002869 7 7 0.000004738 0.000001875 0.000000138 8 7 0.000002695 0.000000484 0.000010081 9 7 0.000001667 0.000003073 -0.000005454 10 6 0.000002893 -0.000000779 -0.000000819 11 6 -0.000001925 0.000001189 -0.000001460 12 6 -0.000001093 0.000001857 0.000002386 13 6 -0.000000659 0.000000831 -0.000000703 14 6 -0.000000193 -0.000002785 -0.000005663 15 6 -0.000002342 -0.000005100 0.000006683 16 6 -0.000006675 -0.000002359 0.000002642 17 6 -0.000002778 0.000001391 0.000000252 18 6 -0.000006154 -0.000000988 -0.000003487 19 6 0.000008689 -0.000000014 0.000008715 20 6 -0.000000535 0.000001111 0.000003794 21 6 -0.000011553 -0.000000678 -0.000001448 22 6 0.000005778 -0.000003675 -0.000001147 23 6 -0.000007701 0.000001518 -0.000005940 24 6 0.000003682 -0.000000155 0.000000442 25 6 -0.000005665 -0.000005925 0.000006081 26 6 0.000002448 -0.000001098 -0.000000648 27 6 -0.000000145 0.000002997 -0.000010224 28 6 0.000000904 -0.000001918 0.000001887 29 6 -0.000002687 0.000000387 -0.000001521 30 6 0.000000945 0.000002838 -0.000007435 31 6 -0.000005880 -0.000002815 0.000001425 32 1 0.000001693 -0.000001186 -0.000001736 33 1 0.000000448 -0.000001652 0.000000538 34 1 0.000001394 -0.000000845 0.000000554 35 1 -0.000000547 0.000000967 -0.000001303 36 1 0.000000453 0.000001233 0.000000126 37 1 -0.000000783 0.000001556 -0.000001211 38 1 -0.000001854 0.000001106 0.000000623 39 1 -0.000000702 0.000001335 0.000002007 40 1 -0.000001201 -0.000000879 0.000001298 41 1 -0.000002106 0.000001981 0.000001551 42 1 0.000002130 0.000000264 0.000003524 43 1 0.000001974 -0.000003073 -0.000002239 44 1 0.000000858 -0.000000199 0.000004091 45 1 0.000000747 -0.000000952 -0.000004011 46 1 0.000000282 0.000000696 -0.000000016 47 1 0.000000766 -0.000000722 -0.000003673 48 1 -0.000001432 0.000001871 -0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011553 RMS 0.000003369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007135 RMS 0.000001529 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= -3.47D-09 DEPred=-3.68D-09 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.10D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00286 0.00375 0.00615 0.00686 Eigenvalues --- 0.01006 0.01025 0.01340 0.01352 0.01518 Eigenvalues --- 0.01810 0.01850 0.01856 0.02048 0.02060 Eigenvalues --- 0.02121 0.02127 0.02130 0.02165 0.02167 Eigenvalues --- 0.02179 0.02186 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02231 0.02244 0.02251 0.02262 Eigenvalues --- 0.02426 0.02479 0.02511 0.02750 0.03586 Eigenvalues --- 0.04035 0.04902 0.05042 0.05165 0.05600 Eigenvalues --- 0.05656 0.05690 0.05922 0.06641 0.06694 Eigenvalues --- 0.07251 0.07871 0.08567 0.09187 0.12771 Eigenvalues --- 0.14905 0.15675 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16051 0.16138 0.16288 0.16492 0.17034 Eigenvalues --- 0.17525 0.19212 0.20387 0.21956 0.22215 Eigenvalues --- 0.22716 0.22741 0.23495 0.23866 0.24259 Eigenvalues --- 0.24527 0.24788 0.24922 0.24994 0.25067 Eigenvalues --- 0.25146 0.25201 0.25814 0.26009 0.27319 Eigenvalues --- 0.27492 0.28650 0.29443 0.30600 0.31787 Eigenvalues --- 0.32530 0.33116 0.34177 0.34250 0.34452 Eigenvalues --- 0.34462 0.34577 0.34722 0.34863 0.35340 Eigenvalues --- 0.35343 0.35390 0.35419 0.35475 0.35521 Eigenvalues --- 0.35599 0.35887 0.35912 0.36109 0.36205 Eigenvalues --- 0.37315 0.41330 0.41559 0.42230 0.42587 Eigenvalues --- 0.42951 0.43226 0.44827 0.45307 0.46179 Eigenvalues --- 0.46530 0.46806 0.47390 0.47530 0.48031 Eigenvalues --- 0.48381 0.49130 0.49325 0.51913 0.52044 Eigenvalues --- 0.53104 0.53470 0.56036 0.57610 0.61143 Eigenvalues --- 0.63931 0.67603 1.27104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.82354605D-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: 1.33875 -0.33875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010882 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 3.30549 -0.00000 -0.00001 -0.00001 -0.00002 3.30547 R2 3.23619 0.00000 0.00000 0.00000 0.00001 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00001 2.55782 R4 2.53741 -0.00001 0.00001 -0.00000 0.00000 2.53741 R5 2.66294 -0.00000 0.00001 0.00000 0.00001 2.66295 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00001 0.00000 0.00001 2.55271 R8 2.73027 -0.00000 0.00000 -0.00000 -0.00000 2.73027 R9 2.53366 0.00001 -0.00000 0.00001 0.00001 2.53366 R10 2.45205 0.00000 0.00000 0.00000 0.00001 2.45205 R11 2.59994 -0.00000 -0.00000 -0.00000 -0.00001 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50224 -0.00001 0.00000 -0.00001 -0.00000 2.50224 R14 2.55796 0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94146 -0.00000 -0.00001 -0.00001 -0.00002 2.94145 R17 2.92867 0.00000 0.00000 0.00000 0.00001 2.92867 R18 2.89464 0.00000 0.00000 0.00001 0.00001 2.89464 R19 2.89073 0.00000 0.00000 0.00001 0.00001 2.89073 R20 2.83989 0.00000 0.00000 0.00000 0.00001 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63690 0.00000 0.00001 0.00001 0.00001 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61885 -0.00000 0.00000 -0.00001 -0.00001 2.61884 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63052 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77361 0.00000 0.00000 0.00001 0.00001 2.77362 R34 2.62424 0.00001 -0.00000 0.00001 0.00001 2.62425 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00001 2.62263 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 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65245 0.00001 -0.00000 0.00001 0.00000 2.65245 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R47 2.65198 0.00000 0.00000 0.00000 0.00001 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56207 0.00000 0.00000 0.00000 0.00001 1.56207 A2 1.85976 -0.00000 -0.00001 -0.00000 -0.00001 1.85975 A3 2.09164 0.00000 0.00000 -0.00000 0.00000 2.09165 A4 1.91268 0.00000 -0.00000 0.00000 0.00000 1.91268 A5 2.26711 -0.00000 -0.00001 -0.00001 -0.00002 2.26709 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79111 -0.00000 0.00000 -0.00001 -0.00001 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90094 -0.00000 -0.00000 -0.00001 -0.00001 1.90094 A11 1.93593 0.00000 -0.00000 0.00001 0.00001 1.93594 A12 1.92268 0.00000 -0.00000 -0.00000 -0.00001 1.92267 A13 1.90963 -0.00000 0.00001 0.00000 0.00001 1.90964 A14 1.91536 -0.00000 0.00000 -0.00000 0.00000 1.91536 A15 1.94105 0.00000 0.00000 0.00001 0.00001 1.94106 A16 1.94625 -0.00000 0.00001 -0.00001 0.00000 1.94625 A17 1.85777 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92591 -0.00000 -0.00000 0.00000 -0.00000 1.92591 A19 1.90682 -0.00000 -0.00000 -0.00000 -0.00001 1.90682 A20 1.88357 0.00000 -0.00001 -0.00000 -0.00001 1.88356 A21 1.91744 -0.00000 0.00001 -0.00000 0.00000 1.91744 A22 1.90173 0.00000 0.00000 0.00001 0.00001 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00001 -0.00001 1.88251 A24 1.89991 -0.00000 -0.00000 -0.00000 -0.00000 1.89991 A25 1.95497 0.00000 -0.00001 -0.00000 -0.00001 1.95496 A26 1.90663 -0.00000 0.00000 0.00000 0.00001 1.90664 A27 2.14230 -0.00000 -0.00000 -0.00001 -0.00001 2.14229 A28 2.10622 0.00000 0.00000 0.00001 0.00001 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92333 0.00000 -0.00000 0.00000 -0.00000 1.92332 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00001 -0.00000 1.92273 A33 1.89843 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89643 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12103 0.00000 0.00000 0.00001 0.00002 2.12104 A38 2.17844 -0.00000 -0.00001 -0.00001 -0.00002 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04592 -0.00000 -0.00000 0.00000 0.00000 2.04592 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00001 2.05812 A44 2.09289 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 -0.00000 0.00000 0.00000 2.00214 A46 2.07478 0.00000 -0.00000 0.00000 0.00000 2.07478 A47 2.20618 -0.00000 0.00000 -0.00001 -0.00000 2.20618 A48 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11124 0.00000 -0.00000 0.00001 0.00000 2.11125 A50 2.12339 -0.00000 0.00000 -0.00001 -0.00001 2.12339 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06626 A52 2.12225 0.00000 -0.00000 0.00000 0.00000 2.12225 A53 2.09467 -0.00000 0.00000 -0.00000 0.00000 2.09467 A54 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A55 2.14139 0.00000 0.00001 0.00000 0.00001 2.14140 A56 2.21511 -0.00000 -0.00001 -0.00000 -0.00001 2.21510 A57 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92151 A58 2.10887 0.00000 0.00000 0.00000 0.00000 2.10887 A59 2.25273 0.00000 0.00000 0.00000 0.00001 2.25274 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00001 2.06872 A61 2.08501 0.00000 -0.00000 0.00000 0.00000 2.08501 A62 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12946 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07580 A66 2.00347 0.00000 -0.00000 0.00001 0.00001 2.00348 A67 2.12248 -0.00000 0.00000 -0.00001 -0.00001 2.12247 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10081 0.00000 -0.00000 0.00001 0.00000 2.10082 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10124 0.00000 -0.00000 0.00000 0.00000 2.10124 A77 2.09260 0.00000 -0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 0.00000 2.08873 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 -0.00000 0.00000 -0.00000 2.09582 A82 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A83 2.09413 -0.00000 0.00000 -0.00000 -0.00000 2.09413 A84 3.14161 0.00000 0.00000 0.00001 0.00002 3.14163 A85 3.14130 -0.00000 0.00002 -0.00003 -0.00001 3.14128 D1 0.00518 -0.00000 0.00003 -0.00010 -0.00007 0.00511 D2 -3.12649 -0.00000 0.00001 -0.00005 -0.00004 -3.12654 D3 -0.00437 0.00000 -0.00003 0.00009 0.00007 -0.00431 D4 3.12616 0.00000 -0.00000 0.00005 0.00005 3.12621 D5 -2.85302 -0.00000 0.00000 -0.00005 -0.00004 -2.85306 D6 -0.76844 -0.00000 -0.00000 -0.00006 -0.00006 -0.76850 D7 1.34135 -0.00000 0.00000 -0.00006 -0.00005 1.34129 D8 3.00638 -0.00000 -0.00003 -0.00006 -0.00009 3.00629 D9 0.01309 -0.00000 0.00001 0.00001 0.00002 0.01311 D10 -1.01163 0.00000 0.00000 0.00003 0.00003 -1.01160 D11 1.06836 0.00000 0.00001 0.00003 0.00004 1.06839 D12 3.13618 0.00000 0.00001 0.00003 0.00005 3.13622 D13 1.94751 -0.00000 -0.00004 -0.00006 -0.00010 1.94741 D14 -2.25570 -0.00000 -0.00004 -0.00005 -0.00009 -2.25579 D15 -0.18787 -0.00000 -0.00004 -0.00005 -0.00008 -0.18796 D16 -0.02031 -0.00000 0.00000 -0.00006 -0.00006 -0.02037 D17 3.12987 0.00000 0.00001 0.00002 0.00003 3.12990 D18 -2.99406 -0.00000 0.00005 0.00001 0.00006 -2.99400 D19 0.15612 0.00000 0.00005 0.00009 0.00015 0.15627 D20 -0.00440 0.00000 -0.00002 0.00007 0.00005 -0.00435 D21 3.12689 0.00000 -0.00000 0.00003 0.00002 3.12692 D22 0.00092 -0.00000 -0.00000 0.00000 -0.00000 0.00092 D23 -3.12775 -0.00000 -0.00000 -0.00003 -0.00003 -3.12778 D24 -0.00201 0.00000 -0.00002 0.00005 0.00003 -0.00198 D25 3.13255 -0.00000 -0.00000 -0.00002 -0.00002 3.13253 D26 0.01762 0.00000 -0.00001 0.00009 0.00007 0.01769 D27 -3.13302 -0.00000 -0.00002 0.00000 -0.00002 -3.13304 D28 -0.00964 -0.00000 0.00002 -0.00009 -0.00007 -0.00971 D29 3.13915 -0.00000 0.00000 -0.00001 -0.00001 3.13914 D30 -0.93666 -0.00000 -0.00000 -0.00000 -0.00000 -0.93667 D31 1.22116 -0.00000 0.00000 0.00000 0.00000 1.22116 D32 -3.01193 -0.00000 -0.00000 -0.00000 -0.00000 -3.01193 D33 -3.00735 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00001 0.00001 0.00002 -0.84951 D35 1.20057 0.00000 0.00000 0.00001 0.00001 1.20058 D36 1.16878 0.00000 -0.00000 0.00001 0.00001 1.16879 D37 -2.95658 0.00000 -0.00000 0.00002 0.00002 -2.95656 D38 -0.90648 0.00000 -0.00000 0.00001 0.00001 -0.90647 D39 1.23617 0.00000 -0.00000 0.00004 0.00003 1.23620 D40 -0.84493 0.00000 -0.00001 0.00002 0.00002 -0.84491 D41 -2.95521 0.00000 -0.00001 0.00003 0.00002 -2.95519 D42 -2.98980 0.00000 -0.00001 0.00003 0.00002 -2.98978 D43 1.21229 -0.00000 -0.00001 0.00002 0.00000 1.21229 D44 -0.89800 -0.00000 -0.00001 0.00002 0.00000 -0.89799 D45 -0.88619 0.00000 -0.00000 0.00002 0.00002 -0.88617 D46 -2.96729 -0.00000 -0.00001 0.00001 0.00001 -2.96728 D47 1.20562 -0.00000 -0.00001 0.00001 0.00001 1.20563 D48 -3.05722 0.00000 -0.00001 -0.00000 -0.00001 -3.05723 D49 0.07299 0.00000 -0.00001 -0.00001 -0.00002 0.07298 D50 1.15553 -0.00000 -0.00000 -0.00001 -0.00001 1.15552 D51 -1.99744 -0.00000 -0.00001 -0.00001 -0.00002 -1.99746 D52 -0.95597 -0.00000 -0.00001 -0.00000 -0.00001 -0.95598 D53 2.17424 -0.00000 -0.00001 -0.00001 -0.00002 2.17423 D54 1.11574 -0.00000 -0.00001 0.00002 0.00001 1.11575 D55 -0.98281 -0.00000 -0.00000 0.00001 0.00001 -0.98281 D56 -3.07509 -0.00000 -0.00001 0.00002 0.00001 -3.07508 D57 -1.05363 0.00000 -0.00001 0.00001 -0.00000 -1.05363 D58 3.13100 0.00000 -0.00001 0.00001 -0.00000 3.13100 D59 1.03872 0.00000 -0.00002 0.00001 -0.00000 1.03872 D60 -3.12182 0.00000 -0.00001 0.00002 0.00001 -3.12180 D61 1.06281 0.00000 -0.00000 0.00001 0.00001 1.06282 D62 -1.02946 0.00000 -0.00001 0.00002 0.00001 -1.02945 D63 1.87931 -0.00000 0.00007 -0.00010 -0.00003 1.87928 D64 -1.25122 -0.00000 0.00005 -0.00005 0.00000 -1.25122 D65 -2.23750 -0.00000 0.00007 -0.00009 -0.00001 -2.23751 D66 0.91516 0.00000 0.00006 -0.00004 0.00002 0.91518 D67 -0.15515 -0.00000 0.00007 -0.00009 -0.00002 -0.15517 D68 2.99751 -0.00000 0.00005 -0.00004 0.00001 2.99752 D69 -0.00738 -0.00000 -0.00000 -0.00000 -0.00001 -0.00738 D70 3.12619 -0.00000 -0.00001 -0.00001 -0.00001 3.12618 D71 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00001 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00001 -3.12839 D74 0.01976 0.00000 0.00001 0.00001 0.00001 0.01977 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13254 0.00000 0.00000 0.00000 0.00001 -3.13253 D77 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13664 D78 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00293 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14085 0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00298 -0.00000 0.00002 -0.00007 -0.00005 0.00293 D86 -3.12638 -0.00000 -0.00001 -0.00003 -0.00003 -3.12641 D87 3.13052 -0.00000 0.00002 -0.00004 -0.00002 3.13050 D88 0.00115 -0.00000 -0.00001 0.00001 0.00000 0.00115 D89 -2.96757 -0.00000 -0.00016 -0.00003 -0.00019 -2.96775 D90 0.17606 -0.00000 -0.00015 -0.00003 -0.00018 0.17588 D91 0.18861 -0.00000 -0.00016 -0.00006 -0.00022 0.18839 D92 -2.95095 -0.00000 -0.00015 -0.00006 -0.00021 -2.95116 D93 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00160 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 -0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13172 -0.00000 -0.00000 0.00000 -0.00000 -3.13173 D102 0.02246 -0.00000 -0.00001 -0.00000 -0.00002 0.02244 D103 0.00784 0.00000 -0.00001 -0.00000 -0.00001 0.00783 D104 -3.12116 -0.00000 -0.00002 -0.00001 -0.00002 -3.12118 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D107 -0.00617 0.00000 0.00001 0.00000 0.00001 -0.00616 D108 3.13905 0.00000 0.00001 0.00000 0.00001 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00001 -0.00426 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12492 0.00000 0.00001 0.00000 0.00002 3.12493 D112 -0.01043 0.00000 0.00001 0.00000 0.00001 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13429 0.00000 0.00001 0.00000 0.00001 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00274 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.893544D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761866 -1.633088 2.627151 2 9 0 -3.562624 -1.018543 1.751321 3 9 0 -6.953671 -0.906232 -1.480856 4 8 0 -0.769913 0.275578 -1.203527 5 7 0 -2.138868 1.986184 0.763960 6 7 0 1.556325 -1.068360 0.257632 7 7 0 -1.855211 2.696640 -0.349393 8 7 0 -3.726182 3.486456 0.631467 9 7 0 8.613626 0.928033 -1.745924 10 6 0 -1.497878 -0.216199 -0.101712 11 6 0 -0.873094 -1.582547 0.305196 12 6 0 -1.382001 0.793681 1.068141 13 6 0 -2.971777 -0.418725 -0.466344 14 6 0 -0.802362 -2.536340 -0.888659 15 6 0 0.489331 -1.405939 0.914332 16 6 0 -3.934347 -0.803667 0.467683 17 6 0 -3.417831 -0.208094 -1.772164 18 6 0 2.655938 -0.964189 1.077935 19 6 0 -5.274506 -0.974157 0.158758 20 6 0 -4.752392 -0.367992 -2.134196 21 6 0 -3.260885 2.459098 1.325260 22 6 0 2.411927 -1.233737 2.402306 23 6 0 -5.660374 -0.748631 -1.156047 24 6 0 3.943060 -0.572088 0.491572 25 6 0 -2.835923 3.584774 -0.383443 26 6 0 5.139592 -0.645074 1.221723 27 6 0 3.982910 -0.109132 -0.832900 28 6 0 6.342495 -0.258797 0.652463 29 6 0 5.180428 0.278304 -1.414014 30 6 0 6.367871 0.206428 -0.671305 31 6 0 7.605588 0.603964 -1.263583 32 1 0 -1.531040 -2.008855 1.069341 33 1 0 -0.331506 1.063655 1.198794 34 1 0 -1.765745 0.383473 2.000847 35 1 0 -0.133940 -2.135404 -1.652030 36 1 0 -1.794131 -2.675004 -1.327111 37 1 0 -0.424526 -3.511339 -0.570133 38 1 0 -0.985444 1.225233 -1.277995 39 1 0 -2.686448 0.083388 -2.517764 40 1 0 -5.988704 -1.269815 0.918530 41 1 0 -5.088849 -0.202529 -3.151933 42 1 0 -3.687050 2.036339 2.223993 43 1 0 3.095245 -1.209426 3.239851 44 1 0 -2.900278 4.328205 -1.165873 45 1 0 5.137250 -1.017570 2.241077 46 1 0 3.057459 -0.055749 -1.396193 47 1 0 7.264128 -0.319595 1.222215 48 1 0 5.204057 0.638203 -2.437671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454881 0.000000 3 F 8.771178 4.686019 0.000000 4 O 4.545707 4.266745 6.301782 0.000000 5 N 4.998487 3.468479 6.048768 2.944692 0.000000 6 N 2.562168 5.332657 8.687270 3.058192 4.820898 7 N 5.869877 4.596830 6.344698 2.787284 1.350838 8 N 7.094721 4.644980 5.845879 4.734603 2.188135 9 N 9.345227 12.817213 15.677230 9.421820 11.092129 10 C 3.815851 2.888021 5.669555 1.409175 2.451682 11 C 2.840268 3.105310 6.373445 2.395730 3.814248 12 C 3.593868 2.916506 6.358506 2.409057 1.444796 13 C 4.998448 2.372113 4.137920 2.423571 2.826831 14 C 3.952669 4.110018 6.391131 2.829679 4.997061 15 C 1.749177 4.155595 7.834853 2.983040 4.293779 16 C 5.235042 1.353542 3.594947 3.737827 3.330884 17 C 6.233334 3.618389 3.615858 2.751137 3.589223 18 C 2.536731 6.255151 9.944614 4.298668 5.638567 19 C 6.554765 2.338539 2.347881 4.869190 4.354550 20 C 7.394453 4.115338 2.358428 4.140105 4.557627 21 C 5.884168 3.516612 5.730306 4.167429 1.340756 22 C 1.712523 6.013764 10.143995 5.040255 5.810491 23 C 7.505999 3.595302 1.342742 4.996786 4.854549 24 C 3.975728 7.623751 11.078848 5.079765 6.603695 25 C 7.016684 5.125996 6.191066 3.986441 2.087560 26 C 4.702753 8.726313 12.394320 6.453812 7.753003 27 C 4.966841 8.027472 10.984718 4.782750 6.664568 28 C 6.077127 9.994803 13.481775 7.369980 8.774160 29 C 6.285549 9.388404 12.191963 5.954063 7.825121 30 C 6.759506 10.294873 13.392418 7.157933 8.808639 31 C 8.184054 11.681231 14.638987 8.382152 10.048676 32 H 2.797390 2.360751 6.092964 3.311175 4.052536 33 H 3.241618 3.883421 7.410401 2.566011 2.075258 34 H 3.293569 2.292747 6.379668 3.357281 2.058590 35 H 4.400703 4.958432 6.931731 2.533467 5.181142 36 H 4.822333 3.917674 5.456468 3.125737 5.120361 37 H 3.893325 4.631505 7.088422 3.855025 5.911136 38 H 5.145217 4.566525 6.340665 0.976649 2.465565 39 H 6.427076 4.495222 4.501525 2.331793 3.832778 40 H 6.972915 2.577312 2.611591 5.841844 5.044468 41 H 8.347166 5.199725 2.601011 4.762151 5.369084 42 H 5.781011 3.093737 5.749387 4.832997 2.128633 43 H 2.449397 6.824909 11.106652 6.073573 6.613463 44 H 7.958351 6.126699 6.627862 4.578609 3.128748 45 H 4.435301 8.713649 12.651306 6.959318 8.009139 46 H 4.893367 7.393194 10.047548 3.846515 5.986448 47 H 6.780746 10.862184 14.484355 8.413339 9.692417 48 H 7.109448 9.856326 12.292727 6.110886 8.123179 6 7 8 9 10 6 N 0.000000 7 N 5.116862 0.000000 8 N 6.985054 2.255312 0.000000 9 N 7.602981 10.708633 12.824523 0.000000 10 C 3.191154 2.945108 4.383211 10.308017 0.000000 11 C 2.483692 4.438973 5.825921 10.025366 1.556547 12 C 3.571818 2.419625 3.596791 10.385065 1.549787 13 C 4.631401 3.311480 4.126107 11.733398 1.531780 14 C 3.005388 5.365014 6.865390 10.069638 2.546779 15 C 1.297571 4.891322 6.464216 8.861634 2.529195 16 C 5.501060 4.152417 4.298292 12.858867 2.570157 17 C 5.440804 3.592149 4.418395 12.085008 2.544934 18 C 1.375826 5.982423 7.793524 6.859208 4.382379 19 C 6.832196 5.042276 4.745295 14.146602 3.860733 20 C 6.783161 4.579427 4.853738 13.434317 3.840038 21 C 6.065336 2.199275 1.324128 12.360435 3.507372 22 C 2.314958 6.420917 7.943077 7.768020 4.753111 23 C 7.360806 5.196139 4.987211 14.384236 4.326833 24 C 2.448983 6.709079 8.678054 5.391748 5.484747 25 C 6.430744 1.323533 1.353613 11.832447 4.039447 26 C 3.734762 7.909660 9.798974 4.832236 6.781698 27 C 2.828019 6.495366 8.631496 4.832479 5.530383 28 C 4.870185 8.771585 10.742701 3.509824 7.876677 29 C 4.212128 7.515449 9.685243 3.509866 6.823961 30 C 5.063495 8.597898 10.693255 2.592091 7.897662 31 C 6.457890 9.732510 11.845210 1.163535 9.213887 32 H 3.327947 4.925401 5.933702 10.930018 2.141514 33 H 2.999196 2.717572 4.208996 9.418341 2.165586 34 H 4.022782 3.298844 3.917526 11.048357 2.202752 35 H 2.764487 5.292286 7.051516 9.268947 2.819071 36 H 4.039589 5.460240 6.747773 11.021738 2.763167 37 H 3.252247 6.374526 7.830319 10.137983 3.497063 38 H 3.752241 1.945208 4.033710 9.615063 1.929756 39 H 5.199083 3.495979 4.751797 11.357853 2.709198 40 H 7.576597 5.867381 5.274801 15.005262 4.724247 41 H 7.518852 5.168736 5.457068 13.820740 4.711592 42 H 6.403024 3.227065 2.154184 12.972864 3.908364 43 H 3.358840 7.255827 8.682559 7.738166 5.766223 44 H 7.142170 2.102572 2.149672 12.019468 4.873476 45 H 4.093856 8.330690 10.071620 5.636199 7.082075 46 H 2.452329 5.727631 7.916843 5.653418 4.738409 47 H 5.836958 9.732932 11.645683 3.491070 8.862067 48 H 4.845922 7.644039 9.863130 3.491085 7.148611 11 12 13 14 15 11 C 0.000000 12 C 2.547063 0.000000 13 C 2.520759 2.520309 0.000000 14 C 1.529711 3.905648 3.060883 0.000000 15 C 1.502810 2.892035 3.854883 2.489389 0.000000 16 C 3.162962 3.070267 1.395395 3.827682 4.486775 17 C 3.560932 3.635311 1.395885 3.611369 4.890604 18 C 3.665181 4.403993 5.861186 4.277732 2.217226 19 C 4.445673 4.370791 2.449861 4.851553 5.829163 20 C 4.740753 4.792075 2.440265 4.675022 6.151953 21 C 4.803850 2.523871 3.402249 5.991676 5.401064 22 C 3.912914 4.503811 6.154483 4.781096 2.437231 23 C 5.074318 5.062629 2.795190 5.183405 6.522070 24 C 4.924541 5.527570 6.982556 5.318116 3.578027 25 C 5.570290 3.465715 4.006661 6.469826 6.135858 26 C 6.153964 6.680179 8.288252 6.583116 4.722111 27 C 5.200672 5.762924 6.971218 5.365936 4.115777 28 C 7.344224 7.806942 9.382588 7.655797 5.970262 29 C 6.562285 7.035068 8.236648 6.632646 5.501296 30 C 7.522337 7.964362 9.362790 7.679991 6.298508 31 C 8.895502 9.287072 10.656554 8.983079 7.708706 32 H 1.094783 2.806496 2.638667 2.154757 2.114104 33 H 2.845034 1.092472 3.455599 4.187974 2.617935 34 H 2.745413 1.088793 2.860956 4.219320 3.076992 35 H 2.163963 4.187664 3.522237 1.090996 2.739855 36 H 2.169378 4.235429 2.686738 1.093195 3.442208 37 H 2.165099 4.704667 4.007932 1.093088 2.733401 38 H 3.225329 2.418233 2.703127 3.786098 3.728851 39 H 3.746024 3.881341 2.131162 3.614794 4.907438 40 H 5.161729 5.049961 3.426963 5.636325 6.479466 41 H 5.623947 5.704575 3.426532 5.379875 7.007054 42 H 4.969554 2.862419 3.711721 6.238543 5.568361 43 H 4.949659 5.364186 7.153310 5.830663 3.498205 44 H 6.419542 4.448465 4.798729 7.183320 6.978331 45 H 6.339642 6.867099 8.570009 6.883378 4.849147 46 H 4.546986 5.148134 6.111305 4.616182 3.709019 47 H 8.285551 8.718869 10.374720 8.627746 6.868246 48 H 7.027575 7.462644 8.476290 6.968087 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620425 6.751696 0.000000 19 C 1.385831 2.786136 7.983540 0.000000 20 C 2.762025 1.392009 8.096702 2.428513 0.000000 21 C 3.440149 4.090547 6.840237 4.147606 4.710082 22 C 6.648528 7.243219 1.373374 8.011375 8.523898 23 C 2.370380 2.387631 8.613837 1.388694 1.387837 24 C 7.880846 7.709715 1.467736 9.232331 9.085549 25 C 4.603190 4.080809 7.279369 5.198511 4.728885 26 C 9.106597 9.076552 2.508197 10.473377 10.449418 27 C 8.053375 7.460762 2.478561 9.350476 8.835490 28 C 10.292934 10.057104 3.777473 11.649471 11.440013 29 C 9.369662 8.619449 3.758544 10.646497 9.979844 30 C 10.414090 9.856149 4.267157 11.731484 11.230773 31 C 11.753672 11.064984 5.695687 13.054131 12.426679 32 H 2.755060 3.857055 4.315343 3.989147 4.830341 33 H 4.123333 4.468706 3.612696 5.446796 5.718624 34 H 2.909077 4.161123 4.713729 4.189015 5.155903 35 H 4.550802 3.809580 4.075276 5.572510 4.968534 36 H 3.362099 2.986657 5.339874 4.148939 3.837316 37 H 4.552734 4.616945 4.323582 5.521854 5.572911 38 H 3.982444 2.866205 4.858357 5.029675 4.178678 39 H 3.355147 1.084344 6.524381 3.870428 2.149185 40 H 2.154284 3.869945 8.651511 1.083857 3.414804 41 H 3.846539 2.167048 8.857405 3.404490 1.084606 42 H 3.348345 4.591212 7.109860 3.980992 5.090145 43 H 7.567345 8.279077 2.219688 8.921951 9.548497 44 H 5.483969 4.605807 7.994725 5.958746 5.140258 45 H 9.245786 9.484237 2.740923 10.618031 10.833743 46 H 7.274528 6.487984 2.666044 8.525431 7.850854 47 H 11.234299 11.094277 4.655291 12.600664 12.476562 48 H 9.696932 8.688847 4.628181 10.915192 10.011764 21 22 23 24 25 21 C 0.000000 22 C 6.854039 0.000000 23 C 4.712108 8.835115 0.000000 24 C 7.860021 2.536346 9.745346 0.000000 25 C 2.089833 7.649731 5.229994 7.999985 0.000000 26 C 8.956261 3.029927 11.059105 1.403616 9.169352 27 C 7.982858 3.768193 9.669866 1.403617 7.768104 28 C 10.003225 4.411555 12.148231 2.425144 10.004474 29 C 9.138668 4.951279 10.892389 2.426006 8.732509 30 C 10.088297 5.212548 12.075835 2.799657 9.808461 31 C 11.323598 6.617402 13.335173 4.228213 10.894266 32 H 4.797964 4.233744 4.857151 5.688927 5.924693 33 H 3.247232 3.775298 6.101351 4.631169 3.889938 34 H 2.645766 4.497720 5.139628 5.981761 4.132607 35 H 6.304879 4.871559 5.719319 4.864249 6.452168 36 H 5.962000 5.803165 4.322963 6.375361 6.415657 37 H 6.876304 4.697694 5.948945 5.370495 7.496966 38 H 3.671102 5.579721 5.076021 5.536414 3.129206 39 H 4.554427 7.206617 3.375021 7.310001 4.103336 40 H 4.638019 8.530738 2.164094 9.965392 5.933143 41 H 5.520052 9.390133 2.146725 9.746131 5.204217 42 H 1.080770 6.922623 4.803618 8.247651 3.149728 43 H 7.584465 1.081201 9.808013 2.945849 8.443421 44 H 3.135178 8.478598 5.778624 8.578535 1.081216 45 H 9.135349 2.738633 11.322609 2.164558 9.572939 46 H 7.324768 4.029015 8.748621 2.148151 7.000787 47 H 10.886122 5.076626 13.148497 3.409851 10.946839 48 H 9.440898 5.892837 11.027318 3.411068 8.805874 26 27 28 29 30 26 C 0.000000 27 C 2.417979 0.000000 28 C 1.385727 2.792193 0.000000 29 C 2.793100 1.386308 2.430886 0.000000 30 C 2.411903 2.411168 1.403368 1.402428 0.000000 31 C 3.717254 3.717229 2.451733 2.451548 1.428556 32 H 6.810320 6.134420 8.076450 7.512786 8.386306 33 H 5.731771 4.910946 6.825661 6.150200 7.008121 34 H 7.024858 6.428049 8.244647 7.740908 8.563145 35 H 6.187866 4.661031 7.125767 5.841673 6.979939 36 H 7.661181 6.340517 8.715587 7.574567 8.680496 37 H 6.510425 5.574006 7.606993 6.818287 7.743945 38 H 6.874788 5.163640 7.721898 6.239644 7.448307 39 H 8.704098 6.881581 9.575449 7.946319 9.241495 40 H 11.149942 10.190572 12.375435 11.514640 12.545589 41 H 11.133091 9.363944 12.047913 10.426390 11.729330 42 H 9.279231 8.530880 10.408127 9.744637 10.622276 43 H 2.927574 4.311136 4.259448 5.312230 5.292623 44 H 9.750571 8.196286 10.477394 9.042183 10.155404 45 H 1.085284 3.406918 2.133552 3.878253 3.390363 46 H 3.396479 1.084716 3.876814 2.149164 3.398975 47 H 2.149323 3.877394 1.085229 3.413062 2.159952 48 H 3.878417 2.150582 3.413148 1.085338 2.158922 31 32 33 34 35 31 C 0.000000 32 H 9.785057 0.000000 33 H 8.322986 3.300902 0.000000 34 H 9.926078 2.577988 1.778476 0.000000 35 H 8.219205 3.061661 4.289546 4.727689 0.000000 36 H 9.955421 2.501191 4.743104 4.519999 1.775662 37 H 9.049825 2.483890 4.905947 4.855756 1.774299 38 H 8.613479 4.033236 2.566754 3.473937 3.486954 39 H 10.381232 4.310426 4.507712 4.621211 3.491107 40 H 13.895231 4.521027 6.125970 4.662419 6.452541 41 H 12.859434 5.808612 6.569958 6.159347 5.526015 42 H 11.905400 4.727070 3.640992 2.544242 6.712048 43 H 6.626651 5.172302 4.590799 5.263239 5.934271 44 H 11.146871 6.857793 4.779909 5.184225 7.047498 45 H 4.583089 6.842639 5.943496 7.047835 6.647652 46 H 4.597640 5.563075 4.412721 5.915750 3.817780 47 H 2.673714 8.957229 7.720595 9.090610 8.141858 48 H 2.673389 8.041616 6.636818 8.267011 6.066658 36 37 38 39 40 36 H 0.000000 37 H 1.774342 0.000000 38 H 3.983496 4.821909 0.000000 39 H 3.134105 4.672432 2.394629 0.000000 40 H 4.961037 6.180665 6.006879 4.954207 0.000000 41 H 4.505360 6.274537 4.731604 2.501090 4.303197 42 H 6.195985 7.016262 4.496720 5.224891 4.234678 43 H 6.849165 5.674819 6.556716 8.261323 9.376049 44 H 7.091862 8.242736 3.647958 4.460023 6.724652 45 H 7.970138 6.712312 7.409549 9.223281 11.207123 46 H 5.513909 4.974705 4.242635 5.854036 9.416207 47 H 9.700468 8.515582 8.757453 10.637847 13.290323 48 H 7.822105 7.237910 6.324506 7.910392 11.839869 41 42 43 44 45 41 H 0.000000 42 H 5.989838 0.000000 43 H 10.433031 7.587258 0.000000 44 H 5.409421 4.166875 9.274807 0.000000 45 H 11.589734 9.337822 2.281259 10.236526 0.000000 46 H 8.334656 7.935426 4.777584 7.400455 4.298879 47 H 13.105072 11.246434 4.716168 11.428918 2.459443 48 H 10.351856 10.135960 6.332067 8.995212 4.963540 46 47 48 46 H 0.000000 47 H 4.962030 0.000000 48 H 2.484780 4.307671 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865545 0.0628058 0.0601881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1675456461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1132881220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000002 0.000004 0.000003 Rot= 1.000000 -0.000002 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 5 cycles NFock= 5 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 0.000001530 -0.000003503 -0.000000576 2 9 0.000000770 -0.000001293 0.000002653 3 9 0.000004713 0.000001323 0.000004355 4 8 -0.000003477 0.000000475 0.000004311 5 7 0.000007694 -0.000004146 -0.000000339 6 7 0.000001504 -0.000001504 -0.000003671 7 7 0.000000344 -0.000000181 0.000002436 8 7 -0.000003713 -0.000004273 0.000004605 9 7 0.000001933 0.000002384 -0.000005022 10 6 0.000003764 0.000002569 -0.000003518 11 6 -0.000000921 -0.000002481 0.000001407 12 6 -0.000003232 0.000001088 0.000002004 13 6 0.000000846 0.000000303 0.000003017 14 6 0.000000147 0.000000125 -0.000003619 15 6 -0.000001460 0.000001230 0.000000158 16 6 -0.000003869 -0.000000440 -0.000001338 17 6 -0.000002632 0.000001019 0.000000052 18 6 -0.000001506 -0.000002479 -0.000002263 19 6 0.000006401 -0.000000288 0.000006791 20 6 0.000001974 0.000002086 0.000002564 21 6 -0.000004335 0.000005630 0.000003625 22 6 0.000001976 0.000000900 -0.000002020 23 6 -0.000009368 0.000000365 -0.000002520 24 6 0.000001806 0.000000006 -0.000000241 25 6 0.000001240 0.000000724 0.000006222 26 6 0.000000876 -0.000001532 -0.000000931 27 6 0.000000438 0.000001944 -0.000006442 28 6 0.000002259 -0.000000967 -0.000000530 29 6 -0.000002766 0.000001055 -0.000003162 30 6 0.000000319 0.000001433 -0.000004730 31 6 -0.000005260 -0.000001241 0.000000128 32 1 0.000001638 -0.000001201 -0.000002240 33 1 0.000000189 -0.000000957 0.000000369 34 1 0.000002199 -0.000000587 0.000001413 35 1 -0.000000599 0.000000786 -0.000001590 36 1 -0.000000033 0.000001292 -0.000000148 37 1 -0.000000570 0.000000994 -0.000001306 38 1 -0.000001081 -0.000000254 0.000001140 39 1 -0.000000889 0.000001672 0.000001193 40 1 -0.000000851 -0.000000775 0.000001322 41 1 -0.000001905 0.000001941 0.000001763 42 1 0.000002503 -0.000001541 0.000002985 43 1 0.000001238 -0.000002467 -0.000001891 44 1 0.000000012 0.000000138 0.000004059 45 1 0.000001085 -0.000000973 -0.000003984 46 1 -0.000000315 0.000000705 -0.000000523 47 1 0.000000471 -0.000000765 -0.000003820 48 1 -0.000001088 0.000001659 -0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009368 RMS 0.000002616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005643 RMS 0.000001072 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= -1.86D-09 DEPred=-1.89D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 5.33D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00287 0.00376 0.00602 0.00682 Eigenvalues --- 0.00853 0.01025 0.01260 0.01379 0.01519 Eigenvalues --- 0.01808 0.01851 0.01861 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02144 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02429 0.02482 0.02513 0.02751 0.03961 Eigenvalues --- 0.04487 0.04921 0.05201 0.05557 0.05627 Eigenvalues --- 0.05654 0.05699 0.05978 0.06656 0.06743 Eigenvalues --- 0.07541 0.07883 0.08537 0.09206 0.12771 Eigenvalues --- 0.14888 0.15771 0.15946 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16059 0.16126 0.16324 0.16593 0.17026 Eigenvalues --- 0.17489 0.19270 0.20419 0.22002 0.22315 Eigenvalues --- 0.22725 0.22831 0.23447 0.23932 0.24219 Eigenvalues --- 0.24501 0.24813 0.24833 0.24983 0.25008 Eigenvalues --- 0.25171 0.25299 0.25877 0.26145 0.27418 Eigenvalues --- 0.27889 0.28792 0.29501 0.30842 0.31813 Eigenvalues --- 0.32521 0.33133 0.34121 0.34249 0.34453 Eigenvalues --- 0.34461 0.34606 0.34695 0.34843 0.35341 Eigenvalues --- 0.35343 0.35410 0.35416 0.35485 0.35526 Eigenvalues --- 0.35571 0.35886 0.35922 0.36056 0.36194 Eigenvalues --- 0.36971 0.41249 0.41552 0.42281 0.42731 Eigenvalues --- 0.43022 0.44242 0.45056 0.45659 0.46167 Eigenvalues --- 0.46549 0.46846 0.47390 0.47492 0.48174 Eigenvalues --- 0.48259 0.49142 0.49362 0.49898 0.52061 Eigenvalues --- 0.52980 0.53750 0.55953 0.57223 0.60898 Eigenvalues --- 0.63580 0.65502 1.26907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.33825483D-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= 1.21575406D-03 Quartic linear search produced a step of -0.03415. Iteration 1 RMS(Cart)= 0.00010300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00001 -0.00001 3.30546 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R4 2.53741 -0.00001 -0.00000 -0.00001 -0.00001 2.53741 R5 2.66295 -0.00001 -0.00000 -0.00000 -0.00000 2.66295 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73027 -0.00000 0.00000 -0.00001 -0.00001 2.73026 R9 2.53366 0.00001 -0.00000 0.00001 0.00001 2.53367 R10 2.45205 0.00000 -0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50112 R13 2.50224 -0.00000 0.00000 -0.00001 -0.00001 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 -0.00000 0.00000 0.00000 2.19876 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92867 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89464 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89073 0.00000 -0.00000 0.00001 0.00001 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 -0.00000 0.00001 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61884 -0.00000 0.00000 -0.00001 -0.00001 2.61883 R30 2.63052 -0.00000 -0.00000 0.00000 0.00000 2.63052 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00001 0.00001 2.77362 R34 2.62425 0.00000 -0.00000 0.00001 0.00001 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65245 0.00000 -0.00000 0.00001 0.00001 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00001 0.00000 2.65199 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69958 -0.00000 0.00000 -0.00001 -0.00001 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26709 -0.00000 0.00000 -0.00001 -0.00001 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00001 -0.00001 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90094 -0.00000 0.00000 -0.00001 -0.00001 1.90093 A11 1.93594 -0.00000 -0.00000 -0.00001 -0.00001 1.93594 A12 1.92267 0.00000 0.00000 0.00001 0.00001 1.92268 A13 1.90964 -0.00000 -0.00000 0.00000 0.00000 1.90964 A14 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 -0.00000 0.00000 0.00000 1.94626 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92591 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00001 -0.00001 1.90681 A20 1.88356 0.00000 0.00000 -0.00000 -0.00000 1.88356 A21 1.91744 -0.00000 -0.00000 -0.00001 -0.00001 1.91744 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89991 0.00000 0.00000 -0.00000 -0.00000 1.89990 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95496 A26 1.90664 -0.00000 -0.00000 0.00000 0.00000 1.90664 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92332 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92273 -0.00000 0.00000 -0.00001 -0.00001 1.92272 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 -0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00000 0.00000 1.98367 A37 2.12104 0.00000 -0.00000 0.00001 0.00001 2.12105 A38 2.17842 -0.00000 0.00000 -0.00001 -0.00001 2.17841 A39 2.08190 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-0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000626 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-8.395752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761885 -1.632992 2.627153 2 9 0 -3.562627 -1.018508 1.751325 3 9 0 -6.953645 -0.906228 -1.480879 4 8 0 -0.769921 0.275677 -1.203498 5 7 0 -2.138954 1.986194 0.764014 6 7 0 1.556362 -1.068340 0.257623 7 7 0 -1.855366 2.696667 -0.349345 8 7 0 -3.726447 3.486279 0.631486 9 7 0 8.613715 0.927845 -1.745948 10 6 0 -1.497872 -0.216139 -0.101695 11 6 0 -0.873062 -1.582486 0.305183 12 6 0 -1.382020 0.793732 1.068172 13 6 0 -2.971766 -0.418683 -0.466337 14 6 0 -0.802303 -2.536253 -0.888695 15 6 0 0.489357 -1.405872 0.914334 16 6 0 -3.934341 -0.803637 0.467684 17 6 0 -3.417812 -0.208053 -1.772160 18 6 0 2.655971 -0.964163 1.077927 19 6 0 -5.274492 -0.974138 0.158747 20 6 0 -4.752369 -0.367963 -2.134204 21 6 0 -3.261028 2.458998 1.325305 22 6 0 2.411952 -1.233660 2.402308 23 6 0 -5.660355 -0.748612 -1.156064 24 6 0 3.943109 -0.572107 0.491562 25 6 0 -2.836180 3.584690 -0.383407 26 6 0 5.139628 -0.645071 1.221737 27 6 0 3.982982 -0.109220 -0.832937 28 6 0 6.342543 -0.258840 0.652476 29 6 0 5.180512 0.278171 -1.414052 30 6 0 6.367942 0.206317 -0.671318 31 6 0 7.605671 0.603808 -1.263595 32 1 0 -1.531004 -2.008830 1.069310 33 1 0 -0.331536 1.063756 1.198801 34 1 0 -1.765722 0.383498 2.000883 35 1 0 -0.133868 -2.135300 -1.652046 36 1 0 -1.794064 -2.674912 -1.327164 37 1 0 -0.424470 -3.511254 -0.570177 38 1 0 -0.985513 1.225317 -1.277972 39 1 0 -2.686423 0.083438 -2.517751 40 1 0 -5.988700 -1.269805 0.918506 41 1 0 -5.088819 -0.202501 -3.151944 42 1 0 -3.687145 2.036211 2.224047 43 1 0 3.095267 -1.209341 3.239855 44 1 0 -2.900609 4.328099 -1.165852 45 1 0 5.137263 -1.017512 2.241110 46 1 0 3.057538 -0.055856 -1.396243 47 1 0 7.264169 -0.319619 1.222243 48 1 0 5.204163 0.638016 -2.437728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454893 0.000000 3 F 8.771175 4.686016 0.000000 4 O 4.545694 4.266744 6.301768 0.000000 5 N 4.998466 3.468409 6.048710 2.944695 0.000000 6 N 2.562167 5.332699 8.687283 3.058243 4.820993 7 N 5.869880 4.596747 6.344578 2.787286 1.350838 8 N 7.094698 4.644780 5.845597 4.734573 2.188139 9 N 9.345220 12.817274 15.677269 9.421900 11.092335 10 C 3.815833 2.888026 5.669553 1.409172 2.451675 11 C 2.840273 3.105344 6.373447 2.395731 3.814247 12 C 3.593847 2.916498 6.358500 2.409052 1.444793 13 C 4.998437 2.372116 4.137916 2.423564 2.826796 14 C 3.952689 4.110067 6.391140 2.829682 4.997061 15 C 1.749173 4.155620 7.834855 2.983052 4.293801 16 C 5.235043 1.353542 3.594943 3.737823 3.330823 17 C 6.233319 3.618391 3.615855 2.751126 3.589202 18 C 2.536729 6.255188 9.944625 4.298702 5.638657 19 C 6.554766 2.338537 2.347880 4.869180 4.354481 20 C 7.394445 4.115341 2.358427 4.140094 4.557593 21 C 5.884133 3.516461 5.730168 4.167415 1.340761 22 C 1.712525 6.013789 10.144001 5.040263 5.810526 23 C 7.505999 3.595305 1.342738 4.996775 4.854496 24 C 3.975728 7.623801 11.078872 5.079824 6.603834 25 C 7.016676 5.125840 6.190824 3.986419 2.087556 26 C 4.702746 8.726349 12.394337 6.453861 7.753117 27 C 4.966847 8.027542 10.984755 4.782838 6.664766 28 C 6.077120 9.994847 13.481800 7.370041 8.774305 29 C 6.285551 9.388476 12.192007 5.954158 7.825338 30 C 6.759501 10.294931 13.392454 7.158011 8.808827 31 C 8.184046 11.681290 14.639027 8.382233 10.048877 32 H 2.797403 2.360800 6.092966 3.311175 4.052533 33 H 3.241637 3.883434 7.410388 2.565987 2.075257 34 H 3.293515 2.292764 6.379702 3.357276 2.058587 35 H 4.400708 4.958483 6.931758 2.533489 5.181161 36 H 4.822354 3.917727 5.456477 3.125722 5.120340 37 H 3.893356 4.631543 7.088418 3.855033 5.911130 38 H 5.145224 4.566499 6.340604 0.976649 2.465577 39 H 6.427052 4.495223 4.501525 2.331779 3.832778 40 H 6.972931 2.577318 2.611581 5.841838 5.044397 41 H 8.347156 5.199729 2.601013 4.762140 5.369061 42 H 5.780952 3.093586 5.749299 4.832985 2.128636 43 H 2.449399 6.824932 11.106657 6.073578 6.613494 44 H 7.958351 6.126532 6.627557 4.578577 3.128741 45 H 4.435288 8.713666 12.651310 6.959345 8.009207 46 H 4.893373 7.393272 10.047591 3.846623 5.986670 47 H 6.780739 10.862223 14.484378 8.413394 9.692547 48 H 7.109454 9.856411 12.292784 6.110997 8.123430 6 7 8 9 10 6 N 0.000000 7 N 5.116989 0.000000 8 N 6.985156 2.255319 0.000000 9 N 7.602978 10.708916 12.824873 0.000000 10 C 3.191191 2.945093 4.383150 10.308077 0.000000 11 C 2.483689 4.438972 5.825861 10.025360 1.556547 12 C 3.571889 2.419622 3.596782 10.385180 1.549790 13 C 4.631427 3.311412 4.125953 11.733452 1.531781 14 C 3.005348 5.365007 6.865309 10.069570 2.546785 15 C 1.297574 4.891363 6.464220 8.861632 2.529200 16 C 5.501092 4.152325 4.298073 12.858923 2.570161 17 C 5.440820 3.592080 4.418241 12.085056 2.544934 18 C 1.375824 5.982553 7.793651 6.859204 4.382403 19 C 6.832219 5.042162 4.745023 14.146649 3.860732 20 C 6.783174 4.579335 4.853528 13.434361 3.840038 21 C 6.065419 2.199279 1.324125 12.360685 3.507336 22 C 2.314959 6.420986 7.943147 7.768011 4.753115 23 C 7.360825 5.196026 4.986947 14.384281 4.326834 24 C 2.448986 6.709270 8.678258 5.391741 5.484791 25 C 6.430865 1.323533 1.353613 11.832811 4.039397 26 C 3.734765 7.909833 9.799170 4.832235 6.781730 27 C 2.828023 6.495626 8.631769 4.832472 5.530452 28 C 4.870188 8.771795 10.742948 3.509826 7.876719 29 C 4.212132 7.515737 9.685562 3.509859 6.824034 30 C 5.063495 8.598157 10.693556 2.592089 7.897719 31 C 6.457889 9.732786 11.845542 1.163536 9.213947 32 H 3.327940 4.925393 5.933623 10.930007 2.141516 33 H 2.999301 2.717575 4.209024 9.418467 2.165585 34 H 4.022813 3.298842 3.917517 11.048428 2.202758 35 H 2.764438 5.292305 7.051474 9.268866 2.819091 36 H 4.039552 5.460197 6.747644 11.021665 2.763163 37 H 3.252196 6.374521 7.830231 10.137890 3.497063 38 H 3.752338 1.945215 4.033696 9.615230 1.929751 39 H 5.199088 3.495942 4.751702 11.357896 2.709193 40 H 7.576630 5.867265 5.274515 15.005316 4.724252 41 H 7.518860 5.168652 5.456877 13.820779 4.711593 42 H 6.403079 3.227068 2.154180 12.973068 3.908334 43 H 3.358841 7.255896 8.682639 7.738156 5.766223 44 H 7.142298 2.102566 2.149673 12.019895 4.873418 45 H 4.093855 8.330813 10.071761 5.636201 7.082086 46 H 2.452331 5.727914 7.917124 5.653411 4.738492 47 H 5.836962 9.733128 11.645922 3.491074 8.862103 48 H 4.845928 7.644366 9.863492 3.491075 7.148699 11 12 13 14 15 11 C 0.000000 12 C 2.547077 0.000000 13 C 2.520761 2.520310 0.000000 14 C 1.529714 3.905663 3.060892 0.000000 15 C 1.502811 2.892054 3.854888 2.489389 0.000000 16 C 3.162979 3.070263 1.395398 3.827713 4.486790 17 C 3.560922 3.635313 1.395884 3.611359 4.890601 18 C 3.665178 4.404050 5.861205 4.277701 2.217225 19 C 4.445685 4.370784 2.449859 4.851579 5.829173 20 C 4.740748 4.792076 2.440266 4.675018 6.151953 21 C 4.803813 2.523866 3.402162 5.991633 5.401065 22 C 3.912918 4.503827 6.154489 4.781096 2.437231 23 C 5.074323 5.062628 2.795190 5.183418 6.522077 24 C 4.924541 5.527657 6.982593 5.318074 3.578031 25 C 5.570250 3.465704 4.006527 6.469769 6.135880 26 C 6.153963 6.680242 8.288279 6.583087 4.722112 27 C 5.200672 5.763053 6.971275 5.365868 4.115784 28 C 7.344223 7.807022 9.382625 7.655759 5.970263 29 C 6.562284 7.035202 8.236711 6.632575 5.501302 30 C 7.522334 7.964471 9.362841 7.679932 6.298509 31 C 8.895497 9.287185 10.656608 8.983015 7.708704 32 H 1.094782 2.806519 2.638669 2.154755 2.114103 33 H 2.845066 1.092472 3.455594 4.187998 2.617986 34 H 2.745420 1.088793 2.860981 4.219335 3.076981 35 H 2.163967 4.187683 3.522264 1.090996 2.739850 36 H 2.169377 4.235435 2.686740 1.093194 3.442206 37 H 2.165095 4.704678 4.007929 1.093087 2.733401 38 H 3.225334 2.418238 2.703089 3.786095 3.728887 39 H 3.746002 3.881343 2.131160 3.614763 4.907425 40 H 5.161752 5.049959 3.426965 5.636363 6.479487 41 H 5.623939 5.704579 3.426534 5.379862 7.007051 42 H 4.969514 2.862412 3.711663 6.238502 5.568344 43 H 4.949664 5.364197 7.153313 5.830666 3.498206 44 H 6.419493 4.448452 4.798575 7.183246 6.978356 45 H 6.339639 6.867127 8.570018 6.883364 4.849143 46 H 4.546984 5.148283 6.111373 4.616096 3.709024 47 H 8.285551 8.718937 10.374752 8.627716 6.868248 48 H 7.027578 7.462800 8.476368 6.968006 6.135405 16 17 18 19 20 16 C 0.000000 17 C 2.374536 0.000000 18 C 6.620451 6.751706 0.000000 19 C 1.385827 2.786135 7.983560 0.000000 20 C 2.762029 1.392009 8.096712 2.428515 0.000000 21 C 3.440008 4.090480 6.840329 4.147447 4.709990 22 C 6.648543 7.243217 1.373374 8.011388 8.523899 23 C 2.370382 2.387630 8.613853 1.388698 1.387837 24 C 7.880888 7.709742 1.467738 9.232364 9.085574 25 C 4.603013 4.080664 7.279511 5.198289 4.728692 26 C 9.106627 9.076573 2.508197 10.473401 10.449437 27 C 8.053436 7.460808 2.478566 9.350526 8.835530 28 C 10.292973 10.057135 3.777473 11.649503 11.440042 29 C 9.369727 8.619503 3.758545 10.646553 9.979891 30 C 10.414143 9.856193 4.267155 11.731528 11.230812 31 C 11.753728 11.065032 5.695682 13.054178 12.426723 32 H 2.755081 3.857045 4.315340 3.989162 4.830335 33 H 4.123335 4.468691 3.612791 5.446792 5.718610 34 H 2.909106 4.161151 4.713746 4.189046 5.155938 35 H 4.550843 3.809593 4.075232 5.572547 4.968552 36 H 3.362132 2.986632 5.339845 4.148969 3.837303 37 H 4.552751 4.616925 4.323544 5.521866 5.572896 38 H 3.982406 2.866156 4.858445 5.029623 4.178622 39 H 3.355149 1.084345 6.524381 3.870428 2.149187 40 H 2.154285 3.869944 8.651541 1.083857 3.414803 41 H 3.846543 2.167049 8.857410 3.404493 1.084607 42 H 3.348231 4.591179 7.109919 3.980871 5.090098 43 H 7.567359 8.279074 2.219690 8.921962 9.548498 44 H 5.483772 4.605624 7.994883 5.958489 5.140011 45 H 9.245798 9.484243 2.740921 10.618039 10.833748 46 H 7.274598 6.488038 2.666045 8.525489 7.850901 47 H 11.234334 11.094305 4.655293 12.600692 12.476588 48 H 9.697011 8.688916 4.628185 10.915261 10.011825 21 22 23 24 25 21 C 0.000000 22 C 6.854076 0.000000 23 C 4.711977 8.835124 0.000000 24 C 7.860172 2.536345 9.745375 0.000000 25 C 2.089827 7.649810 5.229768 8.000205 0.000000 26 C 8.956394 3.029918 11.059127 1.403616 9.169562 27 C 7.983071 3.768197 9.669911 1.403621 7.768398 28 C 10.003396 4.411545 12.148262 2.425142 10.004735 29 C 9.138911 4.951279 10.892440 2.426006 8.732848 30 C 10.088515 5.212540 12.075877 2.799652 9.808779 31 C 11.323837 6.617391 13.335219 4.228205 10.894615 32 H 4.797916 4.233753 4.857158 5.688925 5.924638 33 H 3.247249 3.775351 6.101343 4.631287 3.889952 34 H 2.645760 4.497699 5.139665 5.981804 4.132596 35 H 6.304865 4.871543 5.719349 4.864192 6.452148 36 H 5.961930 5.803166 4.322975 6.375320 6.415551 37 H 6.876251 4.697700 5.948945 5.370439 7.496909 38 H 3.671102 5.579767 5.075964 5.536541 3.129193 39 H 4.554397 7.206605 3.375021 7.310020 4.103244 40 H 4.637850 8.530763 2.164093 9.965435 5.932915 41 H 5.519978 9.390131 2.146725 9.746151 5.204037 42 H 1.080769 6.922631 4.803535 8.247763 3.149722 43 H 7.584504 1.081201 9.808022 2.945847 8.443508 44 H 3.135172 8.478693 5.778346 8.578782 1.081216 45 H 9.135432 2.738617 11.322617 2.164558 9.573094 46 H 7.324998 4.029019 8.748672 2.148152 7.001094 47 H 10.886281 5.076616 13.148524 3.409851 10.947090 48 H 9.441178 5.892840 11.027382 3.411069 8.806260 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385726 2.792198 0.000000 29 C 2.793104 1.386307 2.430892 0.000000 30 C 2.411903 2.411166 1.403370 1.402429 0.000000 31 C 3.717250 3.717224 2.451731 2.451545 1.428553 32 H 6.810316 6.134419 8.076444 7.512783 8.386299 33 H 5.731863 4.911099 6.825764 6.150351 7.008248 34 H 7.024876 6.428133 8.244681 7.740998 8.563208 35 H 6.187825 4.660943 7.125716 5.841585 6.979866 36 H 7.661152 6.340449 8.715547 7.574494 8.680436 37 H 6.510388 5.573913 7.606940 6.818188 7.743864 38 H 6.874900 5.163814 7.722031 6.239829 7.448469 39 H 8.704112 6.881618 9.575475 7.946366 9.241533 40 H 11.149975 10.190630 12.375475 11.514702 12.545640 41 H 11.133108 9.363977 12.047939 10.426432 11.729365 42 H 9.279322 8.531053 10.408254 9.744835 10.622449 43 H 2.927561 4.311141 4.259434 5.312230 5.292614 44 H 9.750816 8.196612 10.477700 9.042568 10.155771 45 H 1.085283 3.406923 2.133551 3.878257 3.390364 46 H 3.396482 1.084715 3.876817 2.149165 3.398974 47 H 2.149323 3.877399 1.085229 3.413067 2.159954 48 H 3.878423 2.150581 3.413155 1.085339 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785047 0.000000 33 H 8.323112 3.300951 0.000000 34 H 9.926146 2.578013 1.778476 0.000000 35 H 8.219128 3.061660 4.289564 4.727703 0.000000 36 H 9.955354 2.501191 4.743114 4.520019 1.775664 37 H 9.049737 2.483871 4.905980 4.855759 1.774300 38 H 8.613647 4.033237 2.566747 3.473943 3.486972 39 H 10.381276 4.310404 4.507690 4.621231 3.491100 40 H 13.895284 4.521057 6.125976 4.662456 6.452587 41 H 12.859474 5.808602 6.569942 6.159383 5.526024 42 H 11.905592 4.727020 3.641004 2.544235 6.712032 43 H 6.626637 5.172314 4.590844 5.263212 5.934257 44 H 11.147278 6.857728 4.779922 5.184212 7.047465 45 H 4.583086 6.842631 5.943555 7.047818 6.647626 46 H 4.597637 5.563072 4.412890 5.915854 3.817668 47 H 2.673711 8.957225 7.720687 9.090631 8.141816 48 H 2.673387 8.041615 6.636984 8.267124 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983462 4.821914 0.000000 39 H 3.134054 4.672396 2.394585 0.000000 40 H 4.961082 6.180690 6.006833 4.954207 0.000000 41 H 4.505336 6.274514 4.731550 2.501094 4.303196 42 H 6.195929 7.016203 4.496721 5.224884 4.234540 43 H 6.849169 5.674829 6.556759 8.261310 9.376075 44 H 7.091729 8.242666 3.647933 4.459893 6.724387 45 H 7.970122 6.712299 7.409629 9.223281 11.207140 46 H 5.513825 4.974589 4.242835 5.854081 9.416271 47 H 9.700436 8.515542 8.757576 10.637870 13.290359 48 H 7.822022 7.237796 6.324716 7.910455 11.839944 41 42 43 44 45 41 H 0.000000 42 H 5.989808 0.000000 43 H 10.433029 7.587265 0.000000 44 H 5.409174 4.166870 9.274914 0.000000 45 H 11.589738 9.337863 2.281235 10.236715 0.000000 46 H 8.334694 7.935615 4.777588 7.400787 4.298881 47 H 13.105096 11.246547 4.716153 11.429216 2.459446 48 H 10.351910 10.136195 6.332070 8.995649 4.963545 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484783 4.307676 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628046 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1686487644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1143906841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000002 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 1533. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001721 -0.000001738 0.000000723 2 9 0.000001374 -0.000001250 0.000002307 3 9 0.000002345 0.000001233 0.000003474 4 8 -0.000001177 0.000000502 0.000003209 5 7 0.000005032 -0.000002028 0.000003005 6 7 -0.000000398 -0.000000094 -0.000002700 7 7 -0.000002693 0.000000524 0.000004184 8 7 0.000000626 -0.000000438 0.000005395 9 7 0.000000879 0.000001826 -0.000004051 10 6 0.000001816 0.000002198 -0.000003415 11 6 -0.000000202 -0.000002597 0.000001703 12 6 -0.000001491 -0.000000612 0.000002354 13 6 -0.000000431 -0.000000923 0.000004297 14 6 -0.000000039 0.000001840 -0.000001879 15 6 0.000000033 -0.000000382 -0.000003635 16 6 -0.000001081 0.000000144 -0.000002106 17 6 -0.000001957 0.000000852 0.000000529 18 6 0.000001379 -0.000001164 -0.000001663 19 6 0.000002345 -0.000000237 0.000003448 20 6 0.000001226 0.000002053 0.000002047 21 6 -0.000003156 0.000000327 0.000002044 22 6 0.000000628 -0.000001011 -0.000002745 23 6 -0.000005778 -0.000000155 0.000001187 24 6 -0.000000019 0.000000152 -0.000001712 25 6 0.000000441 0.000001228 0.000001123 26 6 -0.000000211 -0.000001355 -0.000001969 27 6 0.000000195 0.000000520 -0.000002215 28 6 0.000002239 0.000000068 -0.000003278 29 6 -0.000001473 0.000001330 -0.000003287 30 6 -0.000000129 0.000000456 -0.000002399 31 6 -0.000002927 -0.000000065 -0.000002029 32 1 0.000000618 -0.000000687 -0.000001487 33 1 0.000000828 -0.000001165 0.000000721 34 1 0.000002088 -0.000000921 0.000001669 35 1 -0.000000730 0.000000763 -0.000001613 36 1 -0.000000517 0.000001115 -0.000000634 37 1 -0.000000263 0.000000483 -0.000001641 38 1 -0.000000573 -0.000000063 0.000001197 39 1 -0.000001415 0.000001562 0.000001031 40 1 -0.000000126 -0.000000652 0.000001546 41 1 -0.000001602 0.000001955 0.000002171 42 1 0.000002107 -0.000002421 0.000002972 43 1 0.000001021 -0.000002370 -0.000001931 44 1 -0.000000414 0.000000790 0.000004281 45 1 0.000001221 -0.000001184 -0.000003583 46 1 -0.000000799 0.000000792 -0.000001081 47 1 0.000000361 -0.000000728 -0.000003892 48 1 -0.000000922 0.000001528 -0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005778 RMS 0.000001945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003138 RMS 0.000000563 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= -9.38D-10 DEPred=-8.40D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.16D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00289 0.00373 0.00519 0.00638 Eigenvalues --- 0.00788 0.01034 0.01306 0.01400 0.01520 Eigenvalues --- 0.01809 0.01852 0.01863 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02139 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02431 0.02489 0.02528 0.02756 0.04081 Eigenvalues --- 0.04773 0.05019 0.05279 0.05583 0.05633 Eigenvalues --- 0.05660 0.05687 0.06022 0.06658 0.06733 Eigenvalues --- 0.07842 0.08073 0.08607 0.09209 0.12750 Eigenvalues --- 0.14794 0.15780 0.15951 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16100 0.16302 0.16370 0.17162 Eigenvalues --- 0.17427 0.19306 0.20500 0.22030 0.22365 Eigenvalues --- 0.22733 0.23262 0.23347 0.23977 0.24060 Eigenvalues --- 0.24399 0.24648 0.24844 0.25001 0.25009 Eigenvalues --- 0.25178 0.25331 0.25858 0.26190 0.27412 Eigenvalues --- 0.27848 0.28910 0.29641 0.31079 0.31990 Eigenvalues --- 0.32523 0.33479 0.34058 0.34289 0.34452 Eigenvalues --- 0.34473 0.34604 0.34714 0.34856 0.35342 Eigenvalues --- 0.35344 0.35389 0.35423 0.35492 0.35539 Eigenvalues --- 0.35588 0.35888 0.35923 0.36083 0.36291 Eigenvalues --- 0.36986 0.41138 0.41547 0.42282 0.42762 Eigenvalues --- 0.42932 0.43766 0.44861 0.45419 0.46285 Eigenvalues --- 0.46527 0.46975 0.47397 0.47531 0.47731 Eigenvalues --- 0.48297 0.49220 0.49427 0.51405 0.52055 Eigenvalues --- 0.53022 0.53874 0.55324 0.56300 0.60889 Eigenvalues --- 0.64516 0.65112 1.26238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.76416530D-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= 1.43051536D-03 Quartic linear search produced a step of 0.11981. Iteration 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30546 0.00000 -0.00000 0.00000 0.00000 3.30546 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55782 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53741 -0.00000 -0.00000 -0.00001 -0.00001 2.53740 R5 2.66295 -0.00000 -0.00000 -0.00001 -0.00001 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55272 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53367 0.00000 0.00000 0.00000 0.00001 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 -0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 0.00000 0.00000 2.50112 R13 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19876 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00001 0.00001 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63052 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77363 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 -0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00001 0.00001 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00001 -0.00001 1.91267 A5 2.26708 0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00001 0.00001 1.79110 A8 1.79066 0.00000 -0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00000 -0.00000 1.90093 A11 1.93594 0.00000 -0.00000 0.00000 0.00000 1.93594 A12 1.92268 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90964 -0.00000 0.00000 -0.00001 -0.00001 1.90963 A14 1.91536 0.00000 -0.00000 0.00001 0.00001 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94626 -0.00000 0.00000 -0.00001 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90681 -0.00000 -0.00000 0.00000 0.00000 1.90681 A20 1.88356 0.00000 -0.00000 0.00001 0.00001 1.88356 A21 1.91744 0.00000 -0.00000 0.00000 0.00000 1.91744 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89990 -0.00000 -0.00000 -0.00001 -0.00001 1.89990 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90664 -0.00000 0.00000 -0.00001 -0.00001 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00001 -0.00001 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 -0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05812 0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20617 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11125 0.00000 0.00000 0.00001 0.00001 2.11126 A50 2.12338 -0.00000 -0.00000 -0.00001 -0.00001 2.12337 A51 2.06626 0.00000 -0.00000 0.00000 0.00000 2.06626 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12226 A53 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14140 -0.00000 -0.00000 -0.00001 -0.00001 2.14139 A56 2.21510 0.00000 -0.00000 0.00001 0.00001 2.21511 A57 1.92151 0.00000 -0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06871 0.00000 -0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 -0.00000 0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 -0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15722 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A74 2.10082 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08932 A76 2.10124 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 -0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12654 0.00000 -0.00000 0.00001 0.00001 -3.12653 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12621 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85312 -0.00000 -0.00001 -0.00002 -0.00003 -2.85314 D6 -0.76854 -0.00000 -0.00001 -0.00002 -0.00003 -0.76857 D7 1.34124 0.00000 -0.00001 -0.00001 -0.00002 1.34122 D8 3.00622 0.00000 -0.00001 -0.00002 -0.00002 3.00619 D9 0.01310 0.00000 -0.00000 0.00001 0.00001 0.01312 D10 -1.01159 0.00000 0.00000 -0.00001 -0.00001 -1.01159 D11 1.06840 -0.00000 0.00000 -0.00002 -0.00002 1.06838 D12 3.13623 -0.00000 0.00000 -0.00002 -0.00002 3.13621 D13 1.94734 -0.00000 -0.00001 -0.00005 -0.00005 1.94728 D14 -2.25586 -0.00000 -0.00001 -0.00005 -0.00006 -2.25593 D15 -0.18803 -0.00000 -0.00001 -0.00006 -0.00007 -0.18809 D16 -0.02035 -0.00000 0.00000 -0.00002 -0.00002 -0.02037 D17 3.12991 -0.00000 0.00000 -0.00000 -0.00000 3.12991 D18 -2.99391 -0.00000 0.00001 0.00001 0.00002 -2.99388 D19 0.15635 0.00000 0.00001 0.00003 0.00004 0.15639 D20 -0.00437 0.00000 -0.00000 0.00001 0.00000 -0.00436 D21 3.12693 -0.00000 0.00000 -0.00001 -0.00001 3.12692 D22 0.00092 -0.00000 0.00000 -0.00001 -0.00001 0.00091 D23 -3.12778 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D25 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D26 0.01766 0.00000 -0.00000 0.00002 0.00002 0.01768 D27 -3.13305 0.00000 -0.00000 -0.00000 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-2.96723 -0.00000 0.00001 0.00001 0.00001 -2.96722 D47 1.20567 -0.00000 0.00001 0.00002 0.00002 1.20569 D48 -3.05721 -0.00000 0.00000 0.00002 0.00002 -3.05718 D49 0.07300 -0.00000 0.00000 0.00002 0.00003 0.07303 D50 1.15554 0.00000 0.00000 0.00002 0.00003 1.15557 D51 -1.99744 0.00000 0.00000 0.00003 0.00003 -1.99740 D52 -0.95597 0.00000 0.00000 0.00002 0.00002 -0.95595 D53 2.17423 0.00000 0.00000 0.00003 0.00003 2.17426 D54 1.11577 -0.00000 0.00000 0.00001 0.00001 1.11578 D55 -0.98279 -0.00000 0.00000 0.00001 0.00001 -0.98278 D56 -3.07506 -0.00000 0.00000 0.00001 0.00001 -3.07505 D57 -1.05361 0.00000 0.00000 0.00002 0.00002 -1.05359 D58 3.13101 0.00000 0.00000 0.00002 0.00002 3.13103 D59 1.03874 0.00000 0.00000 0.00002 0.00002 1.03876 D60 -3.12178 -0.00000 0.00000 0.00001 0.00001 -3.12177 D61 1.06284 -0.00000 0.00000 0.00001 0.00001 1.06285 D62 -1.02943 -0.00000 0.00000 0.00001 0.00001 -1.02941 D63 1.87923 -0.00000 -0.00001 -0.00004 -0.00005 1.87918 D64 -1.25130 0.00000 -0.00001 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0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00294 0.00000 0.00000 0.00001 0.00001 0.00295 D86 -3.12642 0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00114 -0.00000 -0.00000 -0.00001 -0.00001 0.00113 D89 -2.96777 -0.00000 -0.00000 -0.00002 -0.00002 -2.96779 D90 0.17586 -0.00000 -0.00000 -0.00002 -0.00003 0.17583 D91 0.18837 0.00000 -0.00000 -0.00001 -0.00001 0.18836 D92 -2.95118 -0.00000 -0.00000 -0.00001 -0.00002 -2.95120 D93 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13885 0.00000 -0.00000 0.00000 0.00000 3.13885 D116 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.816440D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632926 2.627157 2 9 0 -3.562647 -1.018468 1.751329 3 9 0 -6.953627 -0.906249 -1.480914 4 8 0 -0.769915 0.275712 -1.203474 5 7 0 -2.138971 1.986196 0.764062 6 7 0 1.556369 -1.068343 0.257613 7 7 0 -1.855396 2.696699 -0.349283 8 7 0 -3.726517 3.486231 0.631534 9 7 0 8.613739 0.927763 -1.745967 10 6 0 -1.497869 -0.216119 -0.101684 11 6 0 -0.873056 -1.582471 0.305174 12 6 0 -1.382021 0.793740 1.068198 13 6 0 -2.971763 -0.418671 -0.466335 14 6 0 -0.802285 -2.536214 -0.888723 15 6 0 0.489360 -1.405856 0.914328 16 6 0 -3.934347 -0.803617 0.467679 17 6 0 -3.417796 -0.208060 -1.772166 18 6 0 2.655973 -0.964146 1.077921 19 6 0 -5.274492 -0.974129 0.158730 20 6 0 -4.752348 -0.367979 -2.134223 21 6 0 -3.261079 2.458948 1.325335 22 6 0 2.411944 -1.233600 2.402308 23 6 0 -5.660345 -0.748622 -1.156090 24 6 0 3.943117 -0.572108 0.491554 25 6 0 -2.836239 3.584689 -0.383347 26 6 0 5.139629 -0.645034 1.221748 27 6 0 3.983003 -0.109283 -0.832968 28 6 0 6.342549 -0.258824 0.652484 29 6 0 5.180537 0.278086 -1.414087 30 6 0 6.367958 0.206273 -0.671333 31 6 0 7.605691 0.603741 -1.263611 32 1 0 -1.530999 -2.008832 1.069289 33 1 0 -0.331537 1.063774 1.198814 34 1 0 -1.765699 0.383492 2.000912 35 1 0 -0.133838 -2.135253 -1.652059 36 1 0 -1.794042 -2.674859 -1.327203 37 1 0 -0.424463 -3.511222 -0.570212 38 1 0 -0.985526 1.225347 -1.277950 39 1 0 -2.686401 0.083423 -2.517754 40 1 0 -5.988712 -1.269789 0.918482 41 1 0 -5.088788 -0.202533 -3.151970 42 1 0 -3.687189 2.036126 2.224063 43 1 0 3.095253 -1.209260 3.239860 44 1 0 -2.900677 4.328112 -1.165778 45 1 0 5.137253 -1.017426 2.241138 46 1 0 3.057564 -0.055953 -1.396283 47 1 0 7.264169 -0.319572 1.222261 48 1 0 5.204200 0.637883 -2.437779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686014 0.000000 4 O 4.545659 4.266745 6.301769 0.000000 5 N 4.998408 3.468365 6.048725 2.944702 0.000000 6 N 2.562170 5.332730 8.687277 3.058244 4.821020 7 N 5.869835 4.596710 6.344586 2.787308 1.350839 8 N 7.094643 4.644686 5.845559 4.734573 2.188143 9 N 9.345218 12.817304 15.677268 9.421913 11.092398 10 C 3.815805 2.888032 5.669554 1.409169 2.451677 11 C 2.840274 3.105377 6.373439 2.395726 3.814250 12 C 3.593794 2.916487 6.358516 2.409049 1.444792 13 C 4.998417 2.372117 4.137916 2.423566 2.826801 14 C 3.952713 4.110113 6.391125 2.829672 4.997061 15 C 1.749174 4.155647 7.834848 2.983040 4.293800 16 C 5.235037 1.353544 3.594940 3.737825 3.330808 17 C 6.233294 3.618392 3.615853 2.751131 3.589235 18 C 2.536731 6.255212 9.944617 4.298689 5.638663 19 C 6.554761 2.338536 2.347879 4.869180 4.354475 20 C 7.394424 4.115342 2.358427 4.140097 4.557624 21 C 5.884075 3.516367 5.730140 4.167408 1.340764 22 C 1.712525 6.013801 10.143988 5.040230 5.810487 23 C 7.505989 3.595308 1.342734 4.996780 4.854512 24 C 3.975730 7.623829 11.078868 5.079823 6.603860 25 C 7.016629 5.125775 6.190805 3.986431 2.087561 26 C 4.702746 8.726369 12.394331 6.453850 7.753119 27 C 4.966851 8.027580 10.984755 4.782857 6.664840 28 C 6.077121 9.994870 13.481796 7.370037 8.774322 29 C 6.285553 9.388513 12.192007 5.954179 7.825418 30 C 6.759500 10.294960 13.392451 7.158018 8.808877 31 C 8.184043 11.681319 14.639024 8.382243 10.048934 32 H 2.797416 2.360846 6.092956 3.311170 4.052536 33 H 3.241591 3.883436 7.410398 2.565970 2.075256 34 H 3.293442 2.292773 6.379744 3.357274 2.058589 35 H 4.400718 4.958527 6.931757 2.533490 5.181171 36 H 4.822376 3.917774 5.456457 3.125702 5.120332 37 H 3.893400 4.631585 7.088388 3.855026 5.911128 38 H 5.145192 4.566485 6.340593 0.976648 2.465591 39 H 6.427019 4.495224 4.501523 2.331785 3.832825 40 H 6.972939 2.577322 2.611575 5.841841 5.044383 41 H 8.347132 5.199730 2.601013 4.762144 5.369103 42 H 5.780883 3.093466 5.749265 4.832966 2.128633 43 H 2.449397 6.824937 11.106642 6.073540 6.613442 44 H 7.958305 6.126470 6.627537 4.578592 3.128746 45 H 4.435287 8.713678 12.651300 6.959324 8.009178 46 H 4.893373 7.393314 10.047592 3.846657 5.986772 47 H 6.780740 10.862243 14.484373 8.413386 9.692551 48 H 7.109458 9.856457 12.292790 6.111033 8.123539 6 7 8 9 10 6 N 0.000000 7 N 5.117031 0.000000 8 N 6.985188 2.255317 0.000000 9 N 7.602976 10.708999 12.824983 0.000000 10 C 3.191199 2.945104 4.383135 10.308092 0.000000 11 C 2.483687 4.438986 5.825847 10.025355 1.556548 12 C 3.571909 2.419625 3.596783 10.385215 1.549793 13 C 4.631431 3.311420 4.125922 11.733464 1.531783 14 C 3.005325 5.365018 6.865287 10.069534 2.546784 15 C 1.297574 4.891375 6.464217 8.861630 2.529196 16 C 5.501107 4.152310 4.298004 12.858942 2.570166 17 C 5.440810 3.592118 4.418242 12.085058 2.544935 18 C 1.375824 5.982571 7.793671 6.859201 4.382399 19 C 6.832227 5.042149 4.744953 14.146662 3.860735 20 C 6.783163 4.579365 4.853522 13.434358 3.840040 21 C 6.065445 2.199276 1.324124 12.360774 3.507318 22 C 2.314959 6.420957 7.943120 7.768007 4.753092 23 C 7.360825 5.196037 4.986910 14.384287 4.326839 24 C 2.448989 6.709312 8.678306 5.391736 5.484797 25 C 6.430906 1.323533 1.353614 11.832920 4.039395 26 C 3.734768 7.909847 9.799196 4.832232 6.781727 27 C 2.828022 6.495721 8.631870 4.832469 5.530474 28 C 4.870191 8.771827 10.742995 3.509823 7.876722 29 C 4.212130 7.515840 9.685678 3.509858 6.824056 30 C 5.063493 8.598226 10.693643 2.592088 7.897730 31 C 6.457885 9.732864 11.845643 1.163536 9.213960 32 H 3.327940 4.925404 5.933603 10.930003 2.141517 33 H 2.999329 2.717571 4.209037 9.418503 2.165583 34 H 4.022817 3.298846 3.917524 11.048442 2.202766 35 H 2.764406 5.292328 7.051469 9.268818 2.819098 36 H 4.039529 5.460194 6.747602 11.021622 2.763153 37 H 3.252176 6.374532 7.830204 10.137853 3.497059 38 H 3.752359 1.945243 4.033702 9.615274 1.929746 39 H 5.199069 3.496004 4.751732 11.357893 2.709193 40 H 7.576647 5.867244 5.274429 15.005336 4.724260 41 H 7.518843 5.168696 5.456891 13.820770 4.711595 42 H 6.403090 3.227062 2.154182 12.973143 3.908303 43 H 3.358842 7.255852 8.682600 7.738154 5.766196 44 H 7.142340 2.102566 2.149676 12.020015 4.873418 45 H 4.093860 8.330795 10.071751 5.636198 7.082073 46 H 2.452323 5.728043 7.917251 5.653412 4.738524 47 H 5.836967 9.733145 11.645955 3.491069 8.862101 48 H 4.845927 7.644504 9.863644 3.491073 7.148733 11 12 13 14 15 11 C 0.000000 12 C 2.547082 0.000000 13 C 2.520759 2.520319 0.000000 14 C 1.529714 3.905666 3.060888 0.000000 15 C 1.502810 2.892052 3.854884 2.489387 0.000000 16 C 3.162993 3.070268 1.395398 3.827732 4.486800 17 C 3.560906 3.635334 1.395886 3.611326 4.890586 18 C 3.665176 4.404050 5.861202 4.277690 2.217225 19 C 4.445690 4.370792 2.449858 4.851588 5.829177 20 C 4.740733 4.792097 2.440267 4.674988 6.151939 21 C 4.803795 2.523866 3.402129 5.991608 5.401058 22 C 3.912916 4.503790 6.154472 4.781104 2.437230 23 C 5.074321 5.062647 2.795193 5.183408 6.522074 24 C 4.924541 5.527672 6.982597 5.318056 3.578032 25 C 5.570251 3.465708 4.006513 6.469763 6.135887 26 C 6.153964 6.680236 8.288277 6.583083 4.722114 27 C 5.200669 5.763103 6.971291 5.365825 4.115784 28 C 7.344224 7.807028 9.382627 7.655747 5.970265 29 C 6.562280 7.035254 8.236728 6.632529 5.501301 30 C 7.522330 7.964499 9.362849 7.679900 6.298507 31 C 8.895492 9.287217 10.656618 8.982980 7.708701 32 H 1.094781 2.806530 2.638665 2.154754 2.114106 33 H 2.845074 1.092472 3.455597 4.187998 2.617991 34 H 2.745423 1.088792 2.861007 4.219341 3.076967 35 H 2.163971 4.187691 3.522273 1.090996 2.739842 36 H 2.169374 4.235432 2.686727 1.093193 3.442202 37 H 2.165090 4.704678 4.007917 1.093087 2.733403 38 H 3.225333 2.418243 2.703081 3.786082 3.728887 39 H 3.745977 3.881367 2.131161 3.614711 4.907402 40 H 5.161768 5.049968 3.426967 5.636386 6.479502 41 H 5.623919 5.704603 3.426536 5.379820 7.007032 42 H 4.969480 2.862403 3.711618 6.238462 5.568322 43 H 4.949661 5.364150 7.153292 5.830678 3.498204 44 H 6.419496 4.448455 4.798564 7.183243 6.978365 45 H 6.339641 6.867098 8.570009 6.883375 4.849146 46 H 4.546976 5.148355 6.111394 4.616031 3.709020 47 H 8.285553 8.718933 10.374751 8.627713 6.868251 48 H 7.027575 7.462872 8.476394 6.967950 6.135406 16 17 18 19 20 16 C 0.000000 17 C 2.374535 0.000000 18 C 6.620460 6.751692 0.000000 19 C 1.385825 2.786134 7.983564 0.000000 20 C 2.762028 1.392008 8.096698 2.428516 0.000000 21 C 3.439942 4.090478 6.840343 4.147387 4.709983 22 C 6.648541 7.243193 1.373375 8.011384 8.523878 23 C 2.370383 2.387631 8.613850 1.388700 1.387837 24 C 7.880902 7.709735 1.467740 9.232373 9.085565 25 C 4.602969 4.080683 7.279534 5.198245 4.728702 26 C 9.106636 9.076563 2.508199 10.473405 10.449426 27 C 8.053460 7.460809 2.478566 9.350542 8.835527 28 C 10.292985 10.057129 3.777474 11.649510 11.440034 29 C 9.369751 8.619506 3.758545 10.646569 9.979890 30 C 10.414159 9.856190 4.267153 11.731538 11.230806 31 C 11.753745 11.065032 5.695678 13.054189 12.426719 32 H 2.755097 3.857026 4.315343 3.989169 4.830319 33 H 4.123342 4.468700 3.612796 5.446799 5.718620 34 H 2.909135 4.161187 4.713728 4.189081 5.155979 35 H 4.550869 3.809577 4.075209 5.572566 4.968538 36 H 3.362150 2.986581 5.339831 4.148977 3.837258 37 H 4.552761 4.616884 4.323543 5.521864 5.572854 38 H 3.982394 2.866155 4.858449 5.029610 4.178617 39 H 3.355148 1.084345 6.524357 3.870427 2.149185 40 H 2.154287 3.869944 8.651556 1.083858 3.414801 41 H 3.846543 2.167049 8.857390 3.404494 1.084607 42 H 3.348151 4.591165 7.109922 3.980800 5.090083 43 H 7.567352 8.279047 2.219691 8.921955 9.548474 44 H 5.483731 4.605646 7.994907 5.958446 5.140023 45 H 9.245799 9.484227 2.740923 10.618038 10.833733 46 H 7.274625 6.488044 2.666041 8.525507 7.850900 47 H 11.234343 11.094296 4.655295 12.600697 12.476578 48 H 9.697044 8.688928 4.628186 10.915284 10.011830 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711948 8.835115 0.000000 24 C 7.860212 2.536344 9.745377 0.000000 25 C 2.089827 7.649785 5.229751 8.000255 0.000000 26 C 8.956412 3.029916 11.059126 1.403617 9.169588 27 C 7.983157 3.768199 9.669918 1.403622 7.768504 28 C 10.003433 4.411544 12.148263 2.425142 10.004783 29 C 9.139008 4.951280 10.892447 2.426006 8.732969 30 C 10.088586 5.212537 12.075880 2.799649 9.808867 31 C 11.323918 6.617386 13.335223 4.228200 10.894715 32 H 4.797895 4.233761 4.857153 5.688929 5.924634 33 H 3.247265 3.775317 6.101356 4.631306 3.889958 34 H 2.645767 4.497645 5.139709 5.981799 4.132603 35 H 6.304855 4.871537 5.719354 4.864161 6.452158 36 H 5.961890 5.803172 4.322958 6.375300 6.415527 37 H 6.876221 4.697728 5.948922 5.370428 7.496902 38 H 3.671104 5.579742 5.075956 5.536562 3.129209 39 H 4.554417 7.206572 3.375022 7.310005 4.103293 40 H 4.637779 8.530772 2.164090 9.965453 5.932858 41 H 5.519988 9.390106 2.146725 9.746136 5.204066 42 H 1.080769 6.922594 4.803499 8.247791 3.149723 43 H 7.584465 1.081201 9.808010 2.945848 8.443469 44 H 3.135173 8.478668 5.778329 8.578835 1.081216 45 H 9.135417 2.738615 11.322612 2.164558 9.573085 46 H 7.325106 4.029016 8.748681 2.148151 7.001231 47 H 10.886305 5.076617 13.148524 3.409852 10.947122 48 H 9.441305 5.892842 11.027396 3.411071 8.806419 26 27 28 29 30 26 C 0.000000 27 C 2.417989 0.000000 28 C 1.385726 2.792201 0.000000 29 C 2.793108 1.386305 2.430896 0.000000 30 C 2.411902 2.411164 1.403371 1.402430 0.000000 31 C 3.717246 3.717221 2.451728 2.451544 1.428552 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731859 4.911156 6.825772 6.150408 7.008280 34 H 7.024850 6.428162 8.244665 7.741028 8.563216 35 H 6.187808 4.660884 7.125692 5.841525 6.979822 36 H 7.661145 6.340402 8.715532 7.574443 8.680399 37 H 6.510397 5.573865 7.606939 6.818137 7.743834 38 H 6.874906 5.163867 7.722047 6.239885 7.448505 39 H 8.704094 6.881612 9.575461 7.946363 9.241524 40 H 11.149989 10.190655 12.375492 11.514726 12.545659 41 H 11.133092 9.363966 12.047925 10.426422 11.729352 42 H 9.279330 8.531123 10.408280 9.744917 10.622507 43 H 2.927558 4.311145 4.259434 5.312234 5.292614 44 H 9.750844 8.196724 10.477751 9.042697 10.155866 45 H 1.085282 3.406926 2.133551 3.878259 3.390363 46 H 3.396484 1.084715 3.876819 2.149166 3.398974 47 H 2.149325 3.877401 1.085228 3.413070 2.159955 48 H 3.878426 2.150581 3.413158 1.085339 2.158924 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323146 3.300969 0.000000 34 H 9.926156 2.578027 1.778473 0.000000 35 H 8.219081 3.061662 4.289561 4.727710 0.000000 36 H 9.955313 2.501191 4.743106 4.520029 1.775664 37 H 9.049701 2.483860 4.905983 4.855758 1.774301 38 H 8.613688 4.033235 2.566742 3.473949 3.486970 39 H 10.381270 4.310379 4.507698 4.621263 3.491064 40 H 13.895303 4.521076 6.125988 4.662492 6.452616 41 H 12.859463 5.808580 6.569953 6.159427 5.526000 42 H 11.905661 4.726981 3.641017 2.544233 6.712006 43 H 6.626635 5.172321 4.590800 5.263146 5.934253 44 H 11.147389 6.857726 4.779924 5.184219 7.047478 45 H 4.583082 6.842639 5.943526 7.047767 6.647625 46 H 4.597637 5.563065 4.412972 5.915903 3.817585 47 H 2.673707 8.957231 7.720683 9.090606 8.141801 48 H 2.673387 8.041613 6.637061 8.267175 6.066489 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983432 4.821905 0.000000 39 H 3.133980 4.672339 2.394594 0.000000 40 H 4.961106 6.180704 6.006820 4.954206 0.000000 41 H 4.505277 6.274458 4.731549 2.501093 4.303194 42 H 6.195876 7.016155 4.496714 5.224888 4.234457 43 H 6.849179 5.674864 6.556727 8.261275 9.376080 44 H 7.091706 8.242662 3.647949 4.459948 6.724329 45 H 7.970132 6.712331 7.409618 9.223257 11.207150 46 H 5.513757 4.974513 4.242913 5.854080 9.416296 47 H 9.700430 8.515553 8.757585 10.637855 13.290374 48 H 7.821958 7.237729 6.324795 7.910461 11.839974 41 42 43 44 45 41 H 0.000000 42 H 5.989808 0.000000 43 H 10.433001 7.587219 0.000000 44 H 5.409208 4.166872 9.274875 0.000000 45 H 11.589719 9.337840 2.281230 10.236707 0.000000 46 H 8.334685 7.935704 4.777590 7.400932 4.298880 47 H 13.105081 11.246562 4.716154 11.429251 2.459447 48 H 10.351907 10.136304 6.332076 8.995821 4.963547 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484788 4.307678 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865664 0.0628041 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1693719302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1151136316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000003 0.000003 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000002016 -0.000001611 -0.000000316 2 9 0.000001512 -0.000001124 0.000001313 3 9 -0.000000320 0.000001023 0.000002693 4 8 -0.000001177 0.000001388 0.000001672 5 7 -0.000000200 0.000000415 0.000001398 6 7 -0.000000444 -0.000000806 -0.000001700 7 7 -0.000000231 -0.000000084 0.000002674 8 7 -0.000000649 -0.000001276 0.000004651 9 7 -0.000000421 0.000001270 -0.000003367 10 6 -0.000000365 0.000001029 -0.000000657 11 6 0.000000449 -0.000001378 0.000000010 12 6 -0.000000448 -0.000001288 0.000000909 13 6 -0.000000151 0.000000004 0.000002945 14 6 -0.000000349 0.000001488 -0.000001056 15 6 0.000000256 -0.000000164 -0.000003062 16 6 0.000001077 0.000000158 -0.000000210 17 6 -0.000000755 0.000001123 0.000001662 18 6 0.000002017 0.000000137 -0.000001083 19 6 -0.000000514 -0.000000166 0.000001257 20 6 -0.000000320 0.000001496 0.000001744 21 6 0.000000086 -0.000000133 0.000003939 22 6 0.000000718 -0.000001670 -0.000002592 23 6 -0.000001446 0.000000135 0.000003053 24 6 -0.000000458 -0.000000450 -0.000002446 25 6 0.000001934 -0.000000482 0.000003136 26 6 -0.000000538 -0.000000918 -0.000002928 27 6 -0.000000282 -0.000000032 -0.000000189 28 6 0.000001138 0.000000207 -0.000004245 29 6 -0.000000466 0.000001296 -0.000002800 30 6 -0.000000351 0.000000088 -0.000001822 31 6 -0.000000646 0.000000995 -0.000003472 32 1 0.000000194 -0.000000797 -0.000000617 33 1 0.000000783 -0.000000933 0.000000684 34 1 0.000001270 -0.000001049 0.000001464 35 1 -0.000000903 0.000000850 -0.000001278 36 1 -0.000000715 0.000000795 -0.000001037 37 1 -0.000000106 0.000000113 -0.000002079 38 1 -0.000000344 0.000000539 0.000001138 39 1 -0.000001413 0.000001664 0.000001065 40 1 0.000000497 -0.000000632 0.000001859 41 1 -0.000001368 0.000001984 0.000002428 42 1 0.000001220 -0.000002080 0.000003165 43 1 0.000001217 -0.000002273 -0.000002152 44 1 -0.000000700 0.000000773 0.000004266 45 1 0.000001132 -0.000001387 -0.000003102 46 1 -0.000000939 0.000000931 -0.000001485 47 1 0.000000434 -0.000000708 -0.000003796 48 1 -0.000000932 0.000001539 -0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004651 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001670 RMS 0.000000368 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= -3.93D-10 DEPred=-2.82D-10 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.08D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00294 0.00370 0.00411 0.00642 Eigenvalues --- 0.00770 0.01033 0.01294 0.01398 0.01523 Eigenvalues --- 0.01810 0.01863 0.01896 0.02049 0.02060 Eigenvalues --- 0.02121 0.02128 0.02151 0.02165 0.02167 Eigenvalues --- 0.02177 0.02182 0.02197 0.02199 0.02202 Eigenvalues --- 0.02223 0.02233 0.02244 0.02253 0.02264 Eigenvalues --- 0.02431 0.02486 0.02518 0.02780 0.04065 Eigenvalues --- 0.04867 0.05073 0.05170 0.05579 0.05628 Eigenvalues --- 0.05677 0.05711 0.06028 0.06683 0.06776 Eigenvalues --- 0.07843 0.08107 0.08610 0.09212 0.12658 Eigenvalues --- 0.14809 0.15355 0.15875 0.15959 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16051 0.16097 0.16239 0.16399 0.17043 Eigenvalues --- 0.17420 0.19294 0.20472 0.22015 0.22290 Eigenvalues --- 0.22733 0.22898 0.23415 0.23934 0.24136 Eigenvalues --- 0.24362 0.24613 0.24904 0.25005 0.25052 Eigenvalues --- 0.25218 0.25538 0.25931 0.26317 0.27562 Eigenvalues --- 0.27951 0.28700 0.29651 0.31169 0.32088 Eigenvalues --- 0.32857 0.33557 0.34261 0.34451 0.34460 Eigenvalues --- 0.34570 0.34688 0.34863 0.35200 0.35344 Eigenvalues --- 0.35346 0.35390 0.35423 0.35496 0.35559 Eigenvalues --- 0.35629 0.35890 0.35934 0.36196 0.36267 Eigenvalues --- 0.37386 0.41265 0.41572 0.42236 0.42391 Eigenvalues --- 0.42903 0.44258 0.44837 0.45344 0.46258 Eigenvalues --- 0.46527 0.46909 0.47400 0.47532 0.47898 Eigenvalues --- 0.48900 0.49380 0.49529 0.52048 0.52469 Eigenvalues --- 0.53579 0.54785 0.55458 0.56757 0.63143 Eigenvalues --- 0.64729 0.65383 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.84865224D-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= 1.50945848D-03 Quartic linear search produced a step of 0.04548. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30546 0.00000 0.00000 0.00000 0.00000 3.30546 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55272 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50112 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77363 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65199 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 -0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90093 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90681 A20 1.88356 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 0.00000 -0.00000 0.00000 0.00000 1.90175 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 0.00000 2.14229 A28 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05812 0.00000 -0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20617 0.00000 -0.00000 0.00000 0.00000 2.20617 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06626 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 0.00000 -0.00000 -0.00000 2.12226 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00001 0.00001 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10887 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 -0.00000 0.00000 0.00000 2.12451 A64 2.08287 -0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15722 -0.00000 0.00000 -0.00000 -0.00000 2.15722 A69 2.10808 0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09971 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08932 0.00000 -0.00000 -0.00000 -0.00000 2.08932 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 -0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 -0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12653 D3 -0.00433 0.00000 -0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 -0.00000 0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 -0.00000 0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 -0.00000 0.00000 0.00000 1.34122 D8 3.00619 -0.00000 -0.00000 -0.00001 -0.00001 3.00618 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01159 0.00000 -0.00000 -0.00000 -0.00000 -1.01160 D11 1.06838 -0.00000 -0.00000 -0.00001 -0.00001 1.06837 D12 3.13621 -0.00000 -0.00000 -0.00001 -0.00001 3.13620 D13 1.94728 0.00000 -0.00000 -0.00002 -0.00002 1.94727 D14 -2.25593 -0.00000 -0.00000 -0.00002 -0.00002 -2.25595 D15 -0.18809 -0.00000 -0.00000 -0.00002 -0.00002 -0.18812 D16 -0.02037 0.00000 -0.00000 0.00001 0.00000 -0.02036 D17 3.12991 -0.00000 -0.00000 -0.00001 -0.00001 3.12990 D18 -2.99388 0.00000 0.00000 0.00002 0.00002 -2.99387 D19 0.15639 -0.00000 0.00000 0.00000 0.00001 0.15640 D20 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D22 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00092 D23 -3.12778 -0.00000 0.00000 -0.00000 -0.00000 -3.12778 D24 -0.00199 -0.00000 -0.00000 -0.00001 -0.00001 -0.00200 D25 3.13252 0.00000 -0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00001 -0.00001 0.01767 D27 -3.13306 0.00000 -0.00000 0.00000 0.00000 -3.13305 D28 -0.00969 0.00000 -0.00000 0.00001 0.00001 -0.00968 D29 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D30 -0.93665 -0.00000 0.00000 -0.00001 -0.00001 -0.93666 D31 1.22117 -0.00000 -0.00000 -0.00001 -0.00001 1.22116 D32 -3.01192 -0.00000 0.00000 -0.00001 -0.00001 -3.01192 D33 -3.00732 -0.00000 0.00000 -0.00001 -0.00001 -3.00732 D34 -0.84950 -0.00000 0.00000 -0.00001 -0.00001 -0.84950 D35 1.20060 -0.00000 0.00000 -0.00000 -0.00000 1.20060 D36 1.16880 0.00000 0.00000 -0.00000 -0.00000 1.16880 D37 -2.95656 0.00000 -0.00000 -0.00000 -0.00000 -2.95657 D38 -0.90646 0.00000 0.00000 -0.00000 -0.00000 -0.90647 D39 1.23625 -0.00000 0.00000 0.00001 0.00001 1.23625 D40 -0.84486 0.00000 0.00000 0.00001 0.00001 -0.84485 D41 -2.95514 -0.00000 0.00000 0.00001 0.00001 -2.95512 D42 -2.98973 0.00000 0.00000 0.00001 0.00001 -2.98973 D43 1.21234 0.00000 0.00000 0.00001 0.00001 1.21236 D44 -0.89793 0.00000 0.00000 0.00001 0.00001 -0.89792 D45 -0.88611 -0.00000 0.00000 0.00000 0.00000 -0.88611 D46 -2.96722 -0.00000 0.00000 0.00001 0.00001 -2.96721 D47 1.20569 -0.00000 0.00000 0.00001 0.00001 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00001 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 -0.00000 0.00000 -0.95595 D53 2.17426 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11578 0.00000 0.00000 -0.00000 0.00000 1.11578 D55 -0.98278 0.00000 0.00000 -0.00000 -0.00000 -0.98278 D56 -3.07505 0.00000 0.00000 -0.00000 0.00000 -3.07505 D57 -1.05359 0.00000 0.00000 0.00000 0.00000 -1.05359 D58 3.13103 0.00000 0.00000 0.00000 0.00000 3.13103 D59 1.03876 0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12177 -0.00000 0.00000 -0.00000 -0.00000 -3.12177 D61 1.06285 -0.00000 0.00000 -0.00000 -0.00000 1.06285 D62 -1.02941 -0.00000 0.00000 -0.00000 -0.00000 -1.02941 D63 1.87918 -0.00000 -0.00000 -0.00002 -0.00002 1.87916 D64 -1.25133 -0.00000 -0.00000 -0.00002 -0.00002 -1.25135 D65 -2.23761 -0.00000 -0.00000 -0.00002 -0.00003 -2.23764 D66 0.91506 -0.00000 -0.00000 -0.00002 -0.00002 0.91504 D67 -0.15528 -0.00000 -0.00000 -0.00002 -0.00002 -0.15530 D68 2.99739 -0.00000 -0.00000 -0.00002 -0.00002 2.99738 D69 -0.00738 0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12618 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 -0.00000 0.00000 0.00000 -0.00446 D73 -3.12839 -0.00000 -0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 -0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13664 0.00000 -0.00000 -0.00000 -0.00000 3.13664 D78 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D79 0.00292 0.00000 -0.00000 0.00000 0.00000 0.00293 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 -0.00000 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-0.00000 -0.00249 D100 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13173 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13345 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 -0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D118 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.798470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761873 -1.632882 2.627160 2 9 0 -3.562641 -1.018470 1.751324 3 9 0 -6.953617 -0.906271 -1.480924 4 8 0 -0.769911 0.275743 -1.203458 5 7 0 -2.138991 1.986197 0.764079 6 7 0 1.556376 -1.068338 0.257609 7 7 0 -1.855417 2.696708 -0.349260 8 7 0 -3.726569 3.486196 0.631535 9 7 0 8.613764 0.927699 -1.745978 10 6 0 -1.497868 -0.216102 -0.101679 11 6 0 -0.873052 -1.582456 0.305171 12 6 0 -1.382029 0.793749 1.068210 13 6 0 -2.971759 -0.418660 -0.466334 14 6 0 -0.802279 -2.536191 -0.888731 15 6 0 0.489363 -1.405839 0.914324 16 6 0 -3.934343 -0.803619 0.467674 17 6 0 -3.417793 -0.208047 -1.772166 18 6 0 2.655978 -0.964130 1.077920 19 6 0 -5.274485 -0.974143 0.158723 20 6 0 -4.752342 -0.367977 -2.134226 21 6 0 -3.261116 2.458924 1.325342 22 6 0 2.411943 -1.233564 2.402310 23 6 0 -5.660339 -0.748634 -1.156097 24 6 0 3.943125 -0.572106 0.491553 25 6 0 -2.836276 3.584679 -0.383331 26 6 0 5.139635 -0.645031 1.221750 27 6 0 3.983016 -0.109299 -0.832974 28 6 0 6.342559 -0.258836 0.652481 29 6 0 5.180553 0.278055 -1.414098 30 6 0 6.367973 0.206242 -0.671341 31 6 0 7.605710 0.603693 -1.263623 32 1 0 -1.530996 -2.008822 1.069283 33 1 0 -0.331548 1.063793 1.198823 34 1 0 -1.765698 0.383495 2.000926 35 1 0 -0.133834 -2.135226 -1.652066 36 1 0 -1.794037 -2.674835 -1.327212 37 1 0 -0.424455 -3.511200 -0.570225 38 1 0 -0.985525 1.225378 -1.277928 39 1 0 -2.686399 0.083446 -2.517752 40 1 0 -5.988705 -1.269812 0.918471 41 1 0 -5.088781 -0.202530 -3.151973 42 1 0 -3.687228 2.036083 2.224061 43 1 0 3.095247 -1.209217 3.239865 44 1 0 -2.900720 4.328103 -1.165761 45 1 0 5.137256 -1.017411 2.241144 46 1 0 3.057577 -0.055971 -1.396290 47 1 0 7.264178 -0.319584 1.222259 48 1 0 5.204221 0.637838 -2.437794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454886 0.000000 3 F 8.771152 4.686015 0.000000 4 O 4.545641 4.266740 6.301775 0.000000 5 N 4.998382 3.468351 6.048722 2.944696 0.000000 6 N 2.562171 5.332730 8.687275 3.058248 4.821041 7 N 5.869807 4.596696 6.344586 2.787301 1.350838 8 N 7.094617 4.644654 5.845519 4.734557 2.188142 9 N 9.345218 12.817314 15.677278 9.421928 11.092454 10 C 3.815791 2.888027 5.669554 1.409167 2.451672 11 C 2.840274 3.105370 6.373432 2.395727 3.814248 12 C 3.593770 2.916479 6.358518 2.409045 1.444791 13 C 4.998405 2.372114 4.137916 2.423568 2.826793 14 C 3.952725 4.110106 6.391110 2.829678 4.997057 15 C 1.749176 4.155642 7.834841 2.983034 4.293801 16 C 5.235027 1.353545 3.594939 3.737824 3.330798 17 C 6.233284 3.618391 3.615853 2.751138 3.589231 18 C 2.536731 6.255210 9.944614 4.298685 5.638675 19 C 6.554750 2.338537 2.347878 4.869183 4.354468 20 C 7.394413 4.115341 2.358427 4.140104 4.557621 21 C 5.884051 3.516340 5.730116 4.167399 1.340765 22 C 1.712525 6.013792 10.143980 5.040215 5.810479 23 C 7.505980 3.595309 1.342733 4.996786 4.854510 24 C 3.975730 7.623830 11.078868 5.079825 6.603887 25 C 7.016601 5.125753 6.190787 3.986418 2.087559 26 C 4.702747 8.726369 12.394331 6.453851 7.753143 27 C 4.966849 8.027585 10.984759 4.782868 6.664882 28 C 6.077122 9.994873 13.481798 7.370042 8.774356 29 C 6.285553 9.388520 12.192013 5.954191 7.825467 30 C 6.759500 10.294965 13.392455 7.158028 8.808922 31 C 8.184043 11.681327 14.639031 8.382255 10.048985 32 H 2.797420 2.360839 6.092946 3.311169 4.052529 33 H 3.241569 3.883431 7.410398 2.565958 2.075255 34 H 3.293412 2.292774 6.379756 3.357273 2.058590 35 H 4.400729 4.958521 6.931743 2.533498 5.181172 36 H 4.822385 3.917766 5.456438 3.125710 5.120323 37 H 3.893421 4.631577 7.088369 3.855031 5.911123 38 H 5.145169 4.566481 6.340604 0.976648 2.465588 39 H 6.427013 4.495224 4.501522 2.331797 3.832824 40 H 6.972929 2.577325 2.611573 5.841843 5.044376 41 H 8.347122 5.199729 2.601013 4.762152 5.369101 42 H 5.780856 3.093428 5.749231 4.832951 2.128631 43 H 2.449394 6.824926 11.106633 6.073523 6.613429 44 H 7.958278 6.126448 6.627517 4.578579 3.128743 45 H 4.435289 8.713675 12.651298 6.959321 8.009192 46 H 4.893369 7.393319 10.047595 3.846672 5.986816 47 H 6.780743 10.862245 14.484375 8.413389 9.692583 48 H 7.109458 9.856467 12.292798 6.111051 8.123597 6 7 8 9 10 6 N 0.000000 7 N 5.117049 0.000000 8 N 6.985206 2.255318 0.000000 9 N 7.602976 10.709060 12.825065 0.000000 10 C 3.191207 2.945097 4.383117 10.308109 0.000000 11 C 2.483687 4.438983 5.825831 10.025356 1.556550 12 C 3.571928 2.419622 3.596779 10.385253 1.549793 13 C 4.631435 3.311411 4.125888 11.733478 1.531783 14 C 3.005319 5.365013 6.865262 10.069522 2.546784 15 C 1.297574 4.891373 6.464214 8.861630 2.529195 16 C 5.501109 4.152301 4.297968 12.858954 2.570165 17 C 5.440813 3.592114 4.418207 12.085072 2.544936 18 C 1.375825 5.982580 7.793688 6.859200 4.382401 19 C 6.832227 5.042144 4.744914 14.146673 3.860735 20 C 6.783163 4.579364 4.853483 13.434370 3.840040 21 C 6.065465 2.199278 1.324123 12.360843 3.507306 22 C 2.314960 6.420945 7.943117 7.768007 4.753085 23 C 7.360825 5.196037 4.986870 14.384299 4.326840 24 C 2.448989 6.709337 8.678342 5.391737 5.484804 25 C 6.430923 1.323532 1.353616 11.832995 4.039381 26 C 3.734769 7.909870 9.799233 4.832231 6.781732 27 C 2.828021 6.495764 8.631922 4.832470 5.530487 28 C 4.870191 8.771860 10.743046 3.509821 7.876730 29 C 4.212129 7.515892 9.685742 3.509860 6.824071 30 C 5.063493 8.598272 10.693706 2.592088 7.897743 31 C 6.457885 9.732918 11.845717 1.163537 9.213974 32 H 3.327941 4.925396 5.933581 10.930004 2.141517 33 H 2.999354 2.717563 4.209040 9.418544 2.165581 34 H 4.022828 3.298845 3.917525 11.048469 2.202770 35 H 2.764401 5.292328 7.051451 9.268807 2.819100 36 H 4.039524 5.460186 6.747568 11.021612 2.763153 37 H 3.252165 6.374527 7.830180 10.137831 3.497059 38 H 3.752368 1.945238 4.033692 9.615302 1.929746 39 H 5.199075 3.496002 4.751702 11.357909 2.709197 40 H 7.576647 5.867239 5.274391 15.005347 4.724259 41 H 7.518842 5.168697 5.456854 13.820781 4.711595 42 H 6.403104 3.227063 2.154185 12.973208 3.908286 43 H 3.358843 7.255835 8.682595 7.738157 5.766186 44 H 7.142357 2.102565 2.149677 12.020097 4.873403 45 H 4.093862 8.330807 10.071778 5.636195 7.082075 46 H 2.452320 5.728091 7.917301 5.653415 4.738538 47 H 5.836967 9.733176 11.646006 3.491064 8.862109 48 H 4.845926 7.644567 9.863718 3.491077 7.148751 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520757 2.520319 0.000000 14 C 1.529713 3.905667 3.060882 0.000000 15 C 1.502810 2.892054 3.854881 2.489387 0.000000 16 C 3.162988 3.070266 1.395396 3.827723 4.486796 17 C 3.560904 3.635336 1.395886 3.611319 4.890583 18 C 3.665177 4.404059 5.861202 4.277690 2.217226 19 C 4.445684 4.370792 2.449858 4.851575 5.829172 20 C 4.740728 4.792099 2.440267 4.674976 6.151933 21 C 4.803785 2.523865 3.402105 5.991592 5.401058 22 C 3.912916 4.503781 6.154465 4.781110 2.437230 23 C 5.074315 5.062650 2.795195 5.183395 6.522070 24 C 4.924542 5.527691 6.982601 5.318052 3.578033 25 C 5.570240 3.465703 4.006491 6.469747 6.135883 26 C 6.153965 6.680252 8.288280 6.583081 4.722114 27 C 5.200669 5.763133 6.971300 5.365814 4.115783 28 C 7.344225 7.807050 9.382634 7.655742 5.970266 29 C 6.562280 7.035288 8.236738 6.632516 5.501300 30 C 7.522331 7.964529 9.362858 7.679890 6.298507 31 C 8.895492 9.287251 10.656629 8.982967 7.708701 32 H 1.094781 2.806528 2.638662 2.154754 2.114108 33 H 2.845079 1.092472 3.455595 4.188001 2.617998 34 H 2.745426 1.088792 2.861016 4.219343 3.076966 35 H 2.163972 4.187695 3.522269 1.090996 2.739842 36 H 2.169373 4.235431 2.686720 1.093193 3.442201 37 H 2.165089 4.704679 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703086 3.786087 3.728883 39 H 3.745979 3.881371 2.131163 3.614708 4.907401 40 H 5.161762 5.049967 3.426968 5.636374 6.479498 41 H 5.623914 5.704606 3.426536 5.379808 7.007026 42 H 4.969461 2.862398 3.711588 6.238437 5.568317 43 H 4.949660 5.364136 7.153283 5.830684 3.498204 44 H 6.419485 4.448450 4.798542 7.183226 6.978360 45 H 6.339643 6.867106 8.570010 6.883378 4.849148 46 H 4.546974 5.148387 6.111404 4.616015 3.709016 47 H 8.285555 8.718953 10.374757 8.627709 6.868252 48 H 7.027575 7.462913 8.476408 6.967934 6.135405 16 17 18 19 20 16 C 0.000000 17 C 2.374534 0.000000 18 C 6.620460 6.751692 0.000000 19 C 1.385825 2.786134 7.983563 0.000000 20 C 2.762026 1.392008 8.096696 2.428515 0.000000 21 C 3.439915 4.090457 6.840360 4.147360 4.709961 22 C 6.648534 7.243186 1.373374 8.011377 8.523871 23 C 2.370383 2.387632 8.613849 1.388700 1.387838 24 C 7.880905 7.709739 1.467739 9.232375 9.085567 25 C 4.602947 4.080661 7.279545 5.198225 4.728682 26 C 9.106638 9.076566 2.508199 10.473406 10.449427 27 C 8.053467 7.460817 2.478565 9.350548 8.835533 28 C 10.292990 10.057135 3.777475 11.649514 11.440038 29 C 9.369760 8.619516 3.758544 10.646576 9.979897 30 C 10.414167 9.856199 4.267153 11.731545 11.230812 31 C 11.753754 11.065042 5.695678 13.054198 12.426727 32 H 2.755091 3.857023 4.315345 3.989160 4.830312 33 H 4.123341 4.468698 3.612811 5.446799 5.718619 34 H 2.909145 4.161197 4.713730 4.189091 5.155990 35 H 4.550861 3.809571 4.075210 5.572555 4.968527 36 H 3.362138 2.986572 5.339832 4.148961 3.837243 37 H 4.552750 4.616876 4.323542 5.521849 5.572840 38 H 3.982396 2.866166 4.858447 5.029616 4.178628 39 H 3.355147 1.084345 6.524360 3.870427 2.149184 40 H 2.154288 3.869943 8.651555 1.083858 3.414800 41 H 3.846541 2.167049 8.857388 3.404494 1.084607 42 H 3.348114 4.591137 7.109935 3.980761 5.090052 43 H 7.567343 8.279039 2.219691 8.921946 9.548465 44 H 5.483708 4.605621 7.994919 5.958425 5.140000 45 H 9.245799 9.484228 2.740925 10.618037 10.833733 46 H 7.274632 6.488052 2.666037 8.525513 7.850906 47 H 11.234347 11.094302 4.655296 12.600700 12.476582 48 H 9.697055 8.688941 4.628185 10.915295 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854045 0.000000 23 C 4.711925 8.835109 0.000000 24 C 7.860244 2.536344 9.745380 0.000000 25 C 2.089827 7.649776 5.229733 8.000286 0.000000 26 C 8.956444 3.029918 11.059128 1.403617 9.169618 27 C 7.983204 3.768197 9.669925 1.403622 7.768552 28 C 10.003477 4.411547 12.148268 2.425143 10.004825 29 C 9.139064 4.951279 10.892455 2.426006 8.733029 30 C 10.088641 5.212538 12.075887 2.799649 9.808923 31 C 11.323981 6.617387 13.335232 4.228200 10.894782 32 H 4.797878 4.233763 4.857145 5.688930 5.924618 33 H 3.247271 3.775311 6.101357 4.631331 3.889954 34 H 2.645769 4.497629 5.139721 5.981809 4.132602 35 H 6.304844 4.871543 5.719342 4.864159 6.452147 36 H 5.961866 5.803176 4.322941 6.375296 6.415504 37 H 6.876205 4.697738 5.948906 5.370420 7.496887 38 H 3.671099 5.579725 5.075968 5.536570 3.129199 39 H 4.554401 7.206568 3.375023 7.310012 4.103273 40 H 4.637753 8.530766 2.164089 9.965455 5.932839 41 H 5.519967 9.390098 2.146725 9.746138 5.204048 42 H 1.080769 6.922590 4.803465 8.247819 3.149724 43 H 7.584459 1.081201 9.808002 2.945849 8.443457 44 H 3.135173 8.478659 5.778309 8.578867 1.081216 45 H 9.135439 2.738618 11.322612 2.164558 9.573104 46 H 7.325153 4.029012 8.748687 2.148149 7.001280 47 H 10.886347 5.076620 13.148529 3.409852 10.947163 48 H 9.441370 5.892841 11.027407 3.411071 8.806491 26 27 28 29 30 26 C 0.000000 27 C 2.417988 0.000000 28 C 1.385727 2.792200 0.000000 29 C 2.793108 1.386306 2.430896 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717246 3.717221 2.451726 2.451545 1.428552 32 H 6.810322 6.134419 8.076450 7.512781 8.386297 33 H 5.731880 4.911191 6.825799 6.150446 7.008315 34 H 7.024856 6.428183 8.244678 7.741053 8.563237 35 H 6.187808 4.660873 7.125688 5.841511 6.979812 36 H 7.661143 6.340393 8.715528 7.574431 8.680390 37 H 6.510392 5.573847 7.606929 6.818115 7.743815 38 H 6.874911 5.163888 7.722058 6.239910 7.448524 39 H 8.704101 6.881622 9.575470 7.946374 9.241535 40 H 11.149990 10.190660 12.375496 11.514734 12.545665 41 H 11.133092 9.363970 12.047928 10.426428 11.729358 42 H 9.279359 8.531164 10.408321 9.744968 10.622557 43 H 2.927562 4.311145 4.259439 5.312236 5.292617 44 H 9.750875 8.196774 10.477796 9.042761 10.155926 45 H 1.085282 3.406925 2.133551 3.878259 3.390362 46 H 3.396482 1.084715 3.876819 2.149167 3.398974 47 H 2.149326 3.877400 1.085228 3.413070 2.159954 48 H 3.878426 2.150582 3.413157 1.085338 2.158924 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323184 3.300972 0.000000 34 H 9.926180 2.578027 1.778472 0.000000 35 H 8.219070 3.061663 4.289566 4.727714 0.000000 36 H 9.955302 2.501190 4.743107 4.520031 1.775664 37 H 9.049680 2.483860 4.905988 4.855759 1.774301 38 H 8.613711 4.033235 2.566728 3.473949 3.486977 39 H 10.381282 4.310379 4.507698 4.621274 3.491061 40 H 13.895312 4.521067 6.125989 4.662501 6.452605 41 H 12.859470 5.808574 6.569952 6.159438 5.525987 42 H 11.905719 4.726955 3.641023 2.544232 6.711988 43 H 6.626638 5.172322 4.590790 5.263125 5.934260 44 H 11.147461 6.857710 4.779919 5.184218 7.047465 45 H 4.583081 6.842641 5.943539 7.047767 6.647629 46 H 4.597638 5.563064 4.413009 5.915927 3.817568 47 H 2.673704 8.957233 7.720708 9.090616 8.141798 48 H 2.673387 8.041613 6.637104 8.267206 6.066472 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983438 4.821909 0.000000 39 H 3.133977 4.672337 2.394608 0.000000 40 H 4.961091 6.180688 6.006825 4.954206 0.000000 41 H 4.505262 6.274444 4.731562 2.501091 4.303192 42 H 6.195842 7.016129 4.496706 5.224867 4.234418 43 H 6.849184 5.674876 6.556707 8.261270 9.376072 44 H 7.091682 8.242646 3.647939 4.459925 6.724309 45 H 7.970134 6.712333 7.409616 9.223262 11.207148 46 H 5.513744 4.974489 4.242939 5.854091 9.416302 47 H 9.700426 8.515545 8.757594 10.637863 13.290378 48 H 7.821944 7.237702 6.324827 7.910476 11.839984 41 42 43 44 45 41 H 0.000000 42 H 5.989781 0.000000 43 H 10.432992 7.587213 0.000000 44 H 5.409185 4.166874 9.274863 0.000000 45 H 11.589718 9.337860 2.281235 10.236727 0.000000 46 H 8.334689 7.935743 4.777587 7.400983 4.298879 47 H 13.105084 11.246603 4.716160 11.429295 2.459448 48 H 10.351915 10.136362 6.332077 8.995898 4.963547 46 47 48 46 H 0.000000 47 H 4.962035 0.000000 48 H 2.484790 4.307676 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0628039 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1706169888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1163585032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 -0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001600 -0.000001897 -0.000001070 2 9 0.000000896 -0.000001159 0.000001118 3 9 -0.000001154 0.000000836 0.000002471 4 8 -0.000001067 0.000000654 0.000000604 5 7 -0.000000114 0.000000021 0.000002930 6 7 -0.000000395 -0.000000665 -0.000001190 7 7 -0.000000457 0.000000451 0.000003462 8 7 0.000000484 0.000000127 0.000004356 9 7 -0.000001201 0.000001065 -0.000003133 10 6 -0.000000503 0.000000060 0.000000750 11 6 0.000000479 -0.000000588 -0.000000695 12 6 0.000000380 -0.000001175 0.000000947 13 6 0.000000032 0.000000368 0.000001219 14 6 -0.000000405 0.000001060 -0.000000907 15 6 0.000000639 -0.000000111 -0.000002058 16 6 0.000001033 -0.000000146 0.000001052 17 6 -0.000000355 0.000001069 0.000001896 18 6 0.000001267 -0.000000429 -0.000001591 19 6 -0.000000758 -0.000000212 0.000001221 20 6 -0.000000980 0.000001334 0.000001756 21 6 0.000000976 -0.000001577 0.000002583 22 6 0.000000818 -0.000001554 -0.000002065 23 6 0.000000085 0.000000657 0.000003047 24 6 -0.000000062 -0.000000456 -0.000002449 25 6 -0.000000142 -0.000000106 0.000002734 26 6 0.000000252 -0.000000673 -0.000003078 27 6 -0.000000310 0.000000309 -0.000000999 28 6 0.000000232 -0.000000214 -0.000003687 29 6 -0.000000484 0.000001011 -0.000002337 30 6 -0.000000562 0.000000292 -0.000002289 31 6 0.000000298 0.000001265 -0.000003761 32 1 0.000000492 -0.000000877 -0.000000474 33 1 0.000000641 -0.000000821 0.000000809 34 1 0.000000970 -0.000001203 0.000001213 35 1 -0.000000821 0.000001003 -0.000001258 36 1 -0.000000685 0.000000751 -0.000001047 37 1 -0.000000134 0.000000165 -0.000002232 38 1 -0.000000636 0.000000748 0.000001166 39 1 -0.000001212 0.000001704 0.000001219 40 1 0.000000621 -0.000000662 0.000002043 41 1 -0.000001382 0.000002010 0.000002366 42 1 0.000001053 -0.000001633 0.000003102 43 1 0.000001496 -0.000002085 -0.000002156 44 1 -0.000000739 0.000000867 0.000004333 45 1 0.000001098 -0.000001453 -0.000002875 46 1 -0.000000766 0.000000971 -0.000001581 47 1 0.000000555 -0.000000726 -0.000003585 48 1 -0.000001073 0.000001621 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004356 RMS 0.000001502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000188 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 19 20 DE= -7.00D-11 DEPred=-7.80D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 8.44D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00291 0.00323 0.00377 0.00642 Eigenvalues --- 0.00761 0.01031 0.01278 0.01410 0.01527 Eigenvalues --- 0.01812 0.01864 0.01927 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02152 0.02165 0.02168 Eigenvalues --- 0.02179 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02230 0.02244 0.02252 0.02263 0.02314 Eigenvalues --- 0.02425 0.02470 0.02511 0.02817 0.04064 Eigenvalues --- 0.04922 0.05143 0.05366 0.05610 0.05651 Eigenvalues --- 0.05691 0.05891 0.06196 0.06692 0.06858 Eigenvalues --- 0.07859 0.08316 0.08547 0.09191 0.12607 Eigenvalues --- 0.14971 0.15055 0.15917 0.15974 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16057 0.16114 0.16302 0.16426 0.17173 Eigenvalues --- 0.17732 0.19325 0.20491 0.21797 0.22120 Eigenvalues --- 0.22633 0.22792 0.23440 0.24008 0.24265 Eigenvalues --- 0.24492 0.24789 0.24957 0.25006 0.25090 Eigenvalues --- 0.25223 0.25466 0.25897 0.26473 0.27470 Eigenvalues --- 0.27965 0.28735 0.30059 0.31739 0.32061 Eigenvalues --- 0.32960 0.33689 0.34244 0.34451 0.34460 Eigenvalues --- 0.34610 0.34688 0.34859 0.35336 0.35348 Eigenvalues --- 0.35370 0.35412 0.35441 0.35500 0.35566 Eigenvalues --- 0.35624 0.35911 0.35942 0.36151 0.36248 Eigenvalues --- 0.37158 0.41356 0.41566 0.42019 0.42396 Eigenvalues --- 0.43018 0.44778 0.45099 0.45630 0.46223 Eigenvalues --- 0.46535 0.46857 0.47414 0.47552 0.48275 Eigenvalues --- 0.48973 0.49528 0.49712 0.51061 0.52081 Eigenvalues --- 0.52761 0.53745 0.56197 0.56682 0.61543 Eigenvalues --- 0.64895 0.66926 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.87680586D-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= 1.51982096D-03 Quartic linear search produced a step of 0.09636. Iteration 1 RMS(Cart)= 0.00005455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30546 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92869 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 -0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 -0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 -0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95497 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92271 0.00000 -0.00000 0.00000 0.00000 1.92271 A33 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20617 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12226 -0.00000 -0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14138 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21512 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08286 0.00000 -0.00000 -0.00000 -0.00000 2.08286 A65 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12246 A68 2.15722 -0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10859 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08932 0.00000 -0.00000 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-0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.184924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632833 2.627165 2 9 0 -3.562656 -1.018468 1.751315 3 9 0 -6.953593 -0.906287 -1.480976 4 8 0 -0.769910 0.275788 -1.203428 5 7 0 -2.139028 1.986198 0.764125 6 7 0 1.556388 -1.068335 0.257605 7 7 0 -1.855450 2.696736 -0.349194 8 7 0 -3.726646 3.486153 0.631576 9 7 0 8.613794 0.927605 -1.746014 10 6 0 -1.497869 -0.216079 -0.101662 11 6 0 -0.873044 -1.582437 0.305172 12 6 0 -1.382048 0.793757 1.068242 13 6 0 -2.971753 -0.418646 -0.466334 14 6 0 -0.802268 -2.536156 -0.888743 15 6 0 0.489371 -1.405817 0.914323 16 6 0 -3.934345 -0.803617 0.467659 17 6 0 -3.417772 -0.208030 -1.772169 18 6 0 2.655988 -0.964112 1.077919 19 6 0 -5.274482 -0.974151 0.158692 20 6 0 -4.752315 -0.367970 -2.134247 21 6 0 -3.261180 2.458880 1.325371 22 6 0 2.411946 -1.233517 2.402313 23 6 0 -5.660322 -0.748641 -1.156131 24 6 0 3.943139 -0.572109 0.491546 25 6 0 -2.836336 3.584677 -0.383274 26 6 0 5.139640 -0.644976 1.221762 27 6 0 3.983042 -0.109380 -0.833007 28 6 0 6.342568 -0.258804 0.652484 29 6 0 5.180582 0.277951 -1.414140 30 6 0 6.367993 0.206194 -0.671365 31 6 0 7.605736 0.603620 -1.263656 32 1 0 -1.530985 -2.008815 1.069279 33 1 0 -0.331570 1.063814 1.198857 34 1 0 -1.765709 0.383487 2.000954 35 1 0 -0.133827 -2.135178 -1.652074 36 1 0 -1.794025 -2.674801 -1.327222 37 1 0 -0.424437 -3.511166 -0.570250 38 1 0 -0.985539 1.225419 -1.277893 39 1 0 -2.686373 0.083475 -2.517746 40 1 0 -5.988709 -1.269830 0.918430 41 1 0 -5.088742 -0.202521 -3.151997 42 1 0 -3.687297 2.036007 2.224072 43 1 0 3.095246 -1.209160 3.239871 44 1 0 -2.900784 4.328114 -1.165690 45 1 0 5.137253 -1.017291 2.241179 46 1 0 3.057608 -0.056094 -1.396337 47 1 0 7.264180 -0.319508 1.222277 48 1 0 5.204259 0.637673 -2.437858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771156 4.686016 0.000000 4 O 4.545619 4.266736 6.301767 0.000000 5 N 4.998355 3.468325 6.048719 2.944699 0.000000 6 N 2.562171 5.332754 8.687273 3.058259 4.821082 7 N 5.869777 4.596676 6.344586 2.787311 1.350838 8 N 7.094592 4.644601 5.845477 4.734551 2.188142 9 N 9.345220 12.817349 15.677275 9.421952 11.092547 10 C 3.815775 2.888026 5.669552 1.409165 2.451672 11 C 2.840275 3.105383 6.373428 2.395727 3.814250 12 C 3.593744 2.916470 6.358521 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423563 2.826789 14 C 3.952739 4.110112 6.391089 2.829682 4.997057 15 C 1.749178 4.155661 7.834840 2.983028 4.293810 16 C 5.235032 1.353545 3.594939 3.737819 3.330784 17 C 6.233272 3.618390 3.615853 2.751130 3.589236 18 C 2.536732 6.255234 9.944614 4.298683 5.638703 19 C 6.554758 2.338538 2.347878 4.869177 4.354456 20 C 7.394405 4.115340 2.358427 4.140096 4.557624 21 C 5.884027 3.516285 5.730083 4.167391 1.340766 22 C 1.712524 6.013810 10.143981 5.040196 5.810472 23 C 7.505982 3.595310 1.342732 4.996780 4.854507 24 C 3.975730 7.623857 11.078867 5.079832 6.603936 25 C 7.016572 5.125714 6.190761 3.986417 2.087558 26 C 4.702747 8.726389 12.394328 6.453847 7.753161 27 C 4.966850 8.027622 10.984758 4.782898 6.664984 28 C 6.077123 9.994897 13.481795 7.370043 8.774392 29 C 6.285555 9.388558 12.192010 5.954222 7.825575 30 C 6.759502 10.294997 13.392452 7.158045 8.808998 31 C 8.184046 11.681361 14.639027 8.382276 10.049071 32 H 2.797425 2.360858 6.092951 3.311170 4.052526 33 H 3.241542 3.883429 7.410398 2.565951 2.075256 34 H 3.293384 2.292775 6.379773 3.357273 2.058590 35 H 4.400742 4.958525 6.931714 2.533503 5.181176 36 H 4.822397 3.917766 5.456411 3.125718 5.120320 37 H 3.893448 4.631590 7.088350 3.855034 5.911124 38 H 5.145147 4.566471 6.340591 0.976647 2.465595 39 H 6.426994 4.495223 4.501521 2.331790 3.832835 40 H 6.972945 2.577327 2.611573 5.841838 5.044360 41 H 8.347111 5.199729 2.601013 4.762143 5.369108 42 H 5.780832 3.093355 5.749189 4.832937 2.128630 43 H 2.449391 6.824941 11.106633 6.073501 6.613414 44 H 7.958249 6.126412 6.627490 4.578580 3.128743 45 H 4.435289 8.713689 12.651298 6.959307 8.009175 46 H 4.893369 7.393360 10.047594 3.846720 5.986951 47 H 6.780743 10.862265 14.484370 8.413384 9.692600 48 H 7.109460 9.856509 12.292796 6.111095 8.123736 6 7 8 9 10 6 N 0.000000 7 N 5.117090 0.000000 8 N 6.985246 2.255319 0.000000 9 N 7.602976 10.709155 12.825193 0.000000 10 C 3.191222 2.945103 4.383105 10.308135 0.000000 11 C 2.483688 4.438991 5.825820 10.025357 1.556551 12 C 3.571964 2.419621 3.596778 10.385317 1.549794 13 C 4.631441 3.311414 4.125860 11.733494 1.531781 14 C 3.005306 5.365023 6.865243 10.069497 2.546785 15 C 1.297574 4.891381 6.464218 8.861631 2.529195 16 C 5.501122 4.152292 4.297922 12.858976 2.570163 17 C 5.440807 3.592126 4.418187 12.085071 2.544934 18 C 1.375826 5.982603 7.793722 6.859202 4.382407 19 C 6.832236 5.042137 4.744863 14.146689 3.860734 20 C 6.783155 4.579373 4.853456 13.434363 3.840037 21 C 6.065504 2.199278 1.324122 12.360956 3.507292 22 C 2.314960 6.420931 7.943117 7.768011 4.753075 23 C 7.360826 5.196039 4.986830 14.384302 4.326839 24 C 2.448989 6.709383 8.678404 5.391738 5.484817 25 C 6.430962 1.323532 1.353617 11.833114 4.039375 26 C 3.734772 7.909882 9.799264 4.832231 6.781735 27 C 2.828016 6.495872 8.632042 4.832472 5.530518 28 C 4.870193 8.771891 10.743100 3.509819 7.876738 29 C 4.212125 7.516008 9.685878 3.509863 6.824102 30 C 5.063492 8.598350 10.693808 2.592089 7.897764 31 C 6.457885 9.733006 11.845834 1.163537 9.213998 32 H 3.327941 4.925400 5.933565 10.930004 2.141519 33 H 2.999401 2.717556 4.209047 9.418618 2.165579 34 H 4.022857 3.298844 3.917526 11.048526 2.202774 35 H 2.764390 5.292341 7.051437 9.268783 2.819101 36 H 4.039515 5.460195 6.747538 11.021589 2.763154 37 H 3.252143 6.374537 7.830163 10.137787 3.497060 38 H 3.752393 1.945251 4.033691 9.615354 1.929746 39 H 5.199064 3.496024 4.751696 11.357901 2.709195 40 H 7.576660 5.867226 5.274333 15.005368 4.724259 41 H 7.518828 5.168711 5.456835 13.820763 4.711592 42 H 6.403137 3.227062 2.154186 12.973318 3.908264 43 H 3.358843 7.255812 8.682590 7.738164 5.766174 44 H 7.142396 2.102566 2.149677 12.020223 4.873399 45 H 4.093869 8.330782 10.071769 5.636193 7.082068 46 H 2.452309 5.728239 7.917452 5.653418 4.738581 47 H 5.836971 9.733186 11.646040 3.491061 8.862112 48 H 4.845921 7.644721 9.863890 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520756 2.520319 0.000000 14 C 1.529713 3.905670 3.060873 0.000000 15 C 1.502809 2.892063 3.854880 2.489386 0.000000 16 C 3.162993 3.070264 1.395395 3.827718 4.486805 17 C 3.560896 3.635339 1.395886 3.611299 4.890573 18 C 3.665178 4.404081 5.861205 4.277687 2.217227 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740721 4.792102 2.440267 4.674953 6.151925 21 C 4.803773 2.523864 3.402077 5.991572 5.401063 22 C 3.912915 4.503774 6.154459 4.781117 2.437231 23 C 5.074312 5.062653 2.795195 5.183377 6.522069 24 C 4.924542 5.527728 6.982608 5.318041 3.578033 25 C 5.570236 3.465701 4.006473 6.469739 6.135887 26 C 6.153969 6.680264 8.288280 6.583088 4.722118 27 C 5.200665 5.763210 6.971317 5.365774 4.115780 28 C 7.344228 7.807075 9.382637 7.655742 5.970268 29 C 6.562276 7.035367 8.236756 6.632475 5.501298 30 C 7.522330 7.964585 9.362870 7.679868 6.298507 31 C 8.895492 9.287312 10.656642 8.982943 7.708701 32 H 1.094780 2.806527 2.638666 2.154754 2.114109 33 H 2.845086 1.092472 3.455592 4.188009 2.618011 34 H 2.745429 1.088792 2.861026 4.219346 3.076973 35 H 2.163973 4.187701 3.522256 1.090996 2.739843 36 H 2.169373 4.235431 2.686710 1.093193 3.442201 37 H 2.165089 4.704683 4.007905 1.093087 2.733404 38 H 3.225337 2.418244 2.703077 3.786089 3.728883 39 H 3.745970 3.881376 2.131164 3.614689 4.907387 40 H 5.161767 5.049966 3.426968 5.636367 6.479509 41 H 5.623904 5.704610 3.426535 5.379781 7.007013 42 H 4.969440 2.862394 3.711550 6.238404 5.568317 43 H 4.949659 5.364122 7.153275 5.830693 3.498204 44 H 6.419484 4.448448 4.798527 7.183222 6.978365 45 H 6.339652 6.867093 8.570005 6.883405 4.849155 46 H 4.546964 5.148490 6.111428 4.615951 3.709009 47 H 8.285560 8.718965 10.374756 8.627718 6.868256 48 H 7.027569 7.463012 8.476432 6.967877 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751683 0.000000 19 C 1.385825 2.786134 7.983573 0.000000 20 C 2.762025 1.392007 8.096687 2.428515 0.000000 21 C 3.439870 4.090438 6.840394 4.147315 4.709938 22 C 6.648541 7.243172 1.373374 8.011385 8.523859 23 C 2.370383 2.387633 8.613850 1.388700 1.387839 24 C 7.880920 7.709732 1.467738 9.232387 9.085558 25 C 4.602915 4.080652 7.279573 5.198191 4.728667 26 C 9.106648 9.076555 2.508200 10.473414 10.449416 27 C 8.053490 7.460818 2.478564 9.350564 8.835527 28 C 10.293003 10.057125 3.777476 11.649523 11.440026 29 C 9.369784 8.619516 3.758544 10.646592 9.979890 30 C 10.414186 9.856194 4.267153 11.731558 11.230803 31 C 11.753775 11.065039 5.695679 13.054212 12.426718 32 H 2.755102 3.857023 4.315347 3.989169 4.830312 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909156 4.161210 4.713748 4.189105 5.156005 35 H 4.550853 3.809543 4.075208 5.572539 4.968495 36 H 3.362127 2.986552 5.339829 4.148943 3.837217 37 H 4.552750 4.616858 4.323535 5.521842 5.572818 38 H 3.982386 2.866155 4.858458 5.029604 4.178616 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154289 3.869943 8.651571 1.083857 3.414799 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591110 7.109968 3.980704 5.090021 43 H 7.567349 8.279023 2.219692 8.921953 9.548453 44 H 5.483679 4.605615 7.994946 5.958393 5.139987 45 H 9.245805 9.484215 2.740927 10.618043 10.833721 46 H 7.274660 6.488057 2.666034 8.525531 7.850903 47 H 11.234357 11.094289 4.655297 12.600707 12.476568 48 H 9.697084 8.688946 4.628184 10.915314 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711891 8.835108 0.000000 24 C 7.860303 2.536344 9.745381 0.000000 25 C 2.089827 7.649768 5.229708 8.000341 0.000000 26 C 8.956475 3.029917 11.059127 1.403617 9.169640 27 C 7.983314 3.768199 9.669928 1.403621 7.768669 28 C 10.003527 4.411548 12.148267 2.425143 10.004870 29 C 9.139186 4.951283 10.892458 2.426007 8.733161 30 C 10.088733 5.212541 12.075888 2.799650 9.809018 31 C 11.324086 6.617390 13.335233 4.228202 10.894891 32 H 4.797860 4.233765 4.857151 5.688930 5.924610 33 H 3.247280 3.775304 6.101357 4.631379 3.889954 34 H 2.645771 4.497621 5.139738 5.981840 4.132602 35 H 6.304831 4.871551 5.719317 4.864149 6.452143 36 H 5.961835 5.803183 4.322917 6.375287 6.415490 37 H 6.876187 4.697753 5.948890 5.370399 7.496880 38 H 3.671097 5.579712 5.075956 5.536595 3.129200 39 H 4.554394 7.206546 3.375023 7.309997 4.103276 40 H 4.637703 8.530782 2.164088 9.965472 5.932800 41 H 5.519951 9.390082 2.146725 9.746121 5.204039 42 H 1.080769 6.922595 4.803422 8.247876 3.149725 43 H 7.584457 1.081201 9.808001 2.945852 8.443442 44 H 3.135173 8.478649 5.778285 8.578922 1.081216 45 H 9.135434 2.738616 11.322611 2.164558 9.573086 46 H 7.325291 4.029013 8.748693 2.148148 7.001435 47 H 10.886381 5.076621 13.148526 3.409852 10.947186 48 H 9.441523 5.892845 11.027412 3.411072 8.806664 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385728 2.792199 0.000000 29 C 2.793108 1.386306 2.430896 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717246 3.717222 2.451726 2.451546 1.428552 32 H 6.810326 6.134414 8.076452 7.512776 8.386296 33 H 5.731896 4.911286 6.825830 6.150541 7.008381 34 H 7.024864 6.428249 8.244699 7.741121 8.563284 35 H 6.187818 4.660830 7.125690 5.841468 6.979791 36 H 7.661150 6.340358 8.715528 7.574394 8.680371 37 H 6.510399 5.573783 7.606923 6.818049 7.743778 38 H 6.874915 5.163952 7.722073 6.239976 7.448566 39 H 8.704082 6.881616 9.575452 7.946367 9.241523 40 H 11.150005 10.190681 12.375511 11.514754 12.545684 41 H 11.133074 9.363955 12.047908 10.426410 11.729338 42 H 9.279392 8.531267 10.408373 9.745082 10.622648 43 H 2.927561 4.311152 4.259442 5.312245 5.292624 44 H 9.750896 8.196895 10.477840 9.042899 10.156024 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398975 47 H 2.149326 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323255 3.300975 0.000000 34 H 9.926233 2.578027 1.778470 0.000000 35 H 8.219046 3.061663 4.289576 4.727719 0.000000 36 H 9.955280 2.501189 4.743111 4.520032 1.775664 37 H 9.049638 2.483861 4.905998 4.855762 1.774300 38 H 8.613758 4.033237 2.566726 3.473953 3.486981 39 H 10.381272 4.310377 4.507694 4.621286 3.491032 40 H 13.895332 4.521080 6.125990 4.662515 6.452594 41 H 12.859451 5.808572 6.569949 6.159453 5.525950 42 H 11.905821 4.726924 3.641034 2.544230 6.711963 43 H 6.626646 5.172323 4.590775 5.263109 5.934269 44 H 11.147575 6.857704 4.779916 5.184218 7.047465 45 H 4.583080 6.842650 5.943523 7.047749 6.647660 46 H 4.597640 5.563054 4.413135 5.916013 3.817493 47 H 2.673703 8.957237 7.720722 9.090623 8.141810 48 H 2.673387 8.041606 6.637221 8.267292 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983441 4.821912 0.000000 39 H 3.133962 4.672317 2.394600 0.000000 40 H 4.961075 6.180686 6.006814 4.954206 0.000000 41 H 4.505234 6.274416 4.731549 2.501089 4.303192 42 H 6.195796 7.016097 4.496700 5.224851 4.234354 43 H 6.849191 5.674894 6.556689 8.261246 9.376087 44 H 7.091673 8.242643 3.647941 4.459931 6.724270 45 H 7.970160 6.712372 7.409601 9.223242 11.207162 46 H 5.513688 4.974393 4.243034 5.854089 9.416324 47 H 9.700436 8.515555 8.757597 10.637842 13.290392 48 H 7.821892 7.237614 6.324916 7.910474 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989756 0.000000 43 H 10.432975 7.587216 0.000000 44 H 5.409180 4.166875 9.274845 0.000000 45 H 11.589702 9.337859 2.281226 10.236706 0.000000 46 H 8.334675 7.935868 4.777594 7.401143 4.298878 47 H 13.105063 11.246639 4.716161 11.429317 2.459448 48 H 10.351899 10.136504 6.332088 8.996082 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484792 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1705587165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1163001140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1444 408. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001045 -0.000001300 -0.000001407 2 9 0.000000671 -0.000001227 0.000000685 3 9 -0.000001645 0.000000752 0.000002377 4 8 0.000000193 0.000000984 -0.000000107 5 7 -0.000000160 -0.000000373 0.000002973 6 7 -0.000000143 0.000000080 -0.000000902 7 7 -0.000000596 -0.000000170 0.000002335 8 7 0.000000073 -0.000000559 0.000003169 9 7 -0.000001407 0.000001035 -0.000003145 10 6 -0.000000985 -0.000000414 0.000001668 11 6 0.000000438 0.000000026 -0.000001162 12 6 0.000001049 -0.000001142 0.000000977 13 6 -0.000000421 0.000000377 0.000000692 14 6 -0.000000536 0.000000616 -0.000000932 15 6 0.000000895 -0.000000894 -0.000001200 16 6 0.000000776 -0.000000453 0.000002126 17 6 -0.000000603 0.000001087 0.000001539 18 6 0.000000718 -0.000000583 -0.000001829 19 6 -0.000000823 -0.000000191 0.000001181 20 6 -0.000001561 0.000001226 0.000001909 21 6 0.000001803 -0.000001549 0.000003273 22 6 0.000001036 -0.000002060 -0.000001972 23 6 0.000001156 0.000000907 0.000002868 24 6 0.000000115 -0.000000318 -0.000002396 25 6 0.000000003 0.000001070 0.000004115 26 6 0.000000835 -0.000000580 -0.000003103 27 6 -0.000000375 0.000000551 -0.000001689 28 6 -0.000000227 -0.000000483 -0.000003268 29 6 -0.000000433 0.000000864 -0.000001967 30 6 -0.000000470 0.000000488 -0.000002758 31 6 0.000000181 0.000001195 -0.000003550 32 1 0.000000436 -0.000000782 -0.000000321 33 1 0.000000499 -0.000000609 0.000000869 34 1 0.000000800 -0.000001462 0.000001057 35 1 -0.000000717 0.000001129 -0.000001312 36 1 -0.000000604 0.000000760 -0.000000978 37 1 -0.000000174 0.000000331 -0.000002236 38 1 -0.000000524 0.000000912 0.000001428 39 1 -0.000001239 0.000001577 0.000001369 40 1 0.000000679 -0.000000688 0.000002175 41 1 -0.000001422 0.000002030 0.000002309 42 1 0.000000829 -0.000001351 0.000003136 43 1 0.000001668 -0.000002035 -0.000002272 44 1 -0.000000744 0.000000800 0.000004261 45 1 0.000001098 -0.000001519 -0.000002838 46 1 -0.000000596 0.000001017 -0.000001618 47 1 0.000000630 -0.000000766 -0.000003450 48 1 -0.000001221 0.000001696 -0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001026 RMS 0.000000177 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= -5.82D-11 DEPred=-4.18D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.50D-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 1 0 0 ITU= 0 Eigenvalues --- 0.00150 0.00296 0.00339 0.00371 0.00633 Eigenvalues --- 0.00756 0.01025 0.01257 0.01415 0.01527 Eigenvalues --- 0.01812 0.01862 0.01925 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02170 Eigenvalues --- 0.02176 0.02197 0.02200 0.02201 0.02222 Eigenvalues --- 0.02237 0.02244 0.02254 0.02265 0.02412 Eigenvalues --- 0.02461 0.02505 0.02535 0.02882 0.04069 Eigenvalues --- 0.04925 0.05173 0.05366 0.05625 0.05640 Eigenvalues --- 0.05692 0.05862 0.06182 0.06693 0.06851 Eigenvalues --- 0.07899 0.08310 0.08526 0.09184 0.12706 Eigenvalues --- 0.14814 0.15209 0.15929 0.15972 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16026 0.16094 0.16321 0.16398 0.17144 Eigenvalues --- 0.17583 0.19372 0.20469 0.21689 0.22121 Eigenvalues --- 0.22594 0.22778 0.23392 0.23989 0.24121 Eigenvalues --- 0.24388 0.24656 0.24954 0.24997 0.25061 Eigenvalues --- 0.25287 0.25731 0.25859 0.26345 0.27572 Eigenvalues --- 0.28025 0.28724 0.30133 0.31375 0.32053 Eigenvalues --- 0.32941 0.33499 0.34262 0.34449 0.34452 Eigenvalues --- 0.34611 0.34620 0.34856 0.35315 0.35347 Eigenvalues --- 0.35356 0.35415 0.35450 0.35488 0.35532 Eigenvalues --- 0.35567 0.35900 0.35948 0.36069 0.36252 Eigenvalues --- 0.37080 0.41079 0.41553 0.42298 0.42822 Eigenvalues --- 0.43166 0.44644 0.44832 0.45576 0.46180 Eigenvalues --- 0.46529 0.46652 0.47146 0.47426 0.47740 Eigenvalues --- 0.48960 0.49079 0.49598 0.49979 0.52066 Eigenvalues --- 0.52819 0.53740 0.56110 0.56559 0.61067 Eigenvalues --- 0.65042 0.66911 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.88634908D-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= 1.49829579D-03 Quartic linear search produced a step of -0.17438. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92869 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90175 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 -0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14230 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92271 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 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3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D101 -3.13174 0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 -0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.401647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627167 2 9 0 -3.562660 -1.018473 1.751311 3 9 0 -6.953590 -0.906291 -1.480989 4 8 0 -0.769908 0.275798 -1.203419 5 7 0 -2.139035 1.986198 0.764137 6 7 0 1.556389 -1.068329 0.257606 7 7 0 -1.855456 2.696742 -0.349180 8 7 0 -3.726663 3.486143 0.631581 9 7 0 8.613799 0.927586 -1.746025 10 6 0 -1.497870 -0.216075 -0.101657 11 6 0 -0.873043 -1.582431 0.305173 12 6 0 -1.382053 0.793757 1.068251 13 6 0 -2.971753 -0.418642 -0.466334 14 6 0 -0.802265 -2.536147 -0.888744 15 6 0 0.489373 -1.405810 0.914324 16 6 0 -3.934346 -0.803618 0.467656 17 6 0 -3.417769 -0.208025 -1.772171 18 6 0 2.655990 -0.964109 1.077918 19 6 0 -5.274482 -0.974155 0.158684 20 6 0 -4.752310 -0.367967 -2.134252 21 6 0 -3.261194 2.458871 1.325376 22 6 0 2.411949 -1.233518 2.402312 23 6 0 -5.660318 -0.748641 -1.156139 24 6 0 3.943141 -0.572110 0.491544 25 6 0 -2.836343 3.584681 -0.383258 26 6 0 5.139639 -0.644956 1.221766 27 6 0 3.983048 -0.109406 -0.833018 28 6 0 6.342567 -0.258789 0.652487 29 6 0 5.180589 0.277920 -1.414153 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605741 0.603605 -1.263664 32 1 0 -1.530982 -2.008814 1.069280 33 1 0 -0.331576 1.063818 1.198868 34 1 0 -1.765714 0.383483 2.000960 35 1 0 -0.133828 -2.135162 -1.652077 36 1 0 -1.794023 -2.674796 -1.327222 37 1 0 -0.424427 -3.511156 -0.570257 38 1 0 -0.985537 1.225430 -1.277879 39 1 0 -2.686369 0.083482 -2.517745 40 1 0 -5.988710 -1.269837 0.918420 41 1 0 -5.088736 -0.202516 -3.152003 42 1 0 -3.687316 2.035992 2.224072 43 1 0 3.095250 -1.209164 3.239869 44 1 0 -2.900791 4.328122 -1.165671 45 1 0 5.137250 -1.017248 2.241192 46 1 0 3.057618 -0.056135 -1.396354 47 1 0 7.264177 -0.319476 1.222287 48 1 0 5.204269 0.637623 -2.437878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454904 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545611 4.266736 6.301770 0.000000 5 N 4.998346 3.468324 6.048720 2.944699 0.000000 6 N 2.562171 5.332758 8.687272 3.058255 4.821085 7 N 5.869768 4.596676 6.344588 2.787312 1.350838 8 N 7.094585 4.644594 5.845467 4.734548 2.188143 9 N 9.345221 12.817358 15.677274 9.421953 11.092565 10 C 3.815771 2.888026 5.669553 1.409166 2.451672 11 C 2.840275 3.105383 6.373428 2.395726 3.814249 12 C 3.593736 2.916470 6.358522 2.409043 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826789 14 C 3.952742 4.110111 6.391086 2.829682 4.997056 15 C 1.749177 4.155664 7.834841 2.983024 4.293810 16 C 5.235034 1.353545 3.594939 3.737820 3.330783 17 C 6.233270 3.618390 3.615853 2.751133 3.589238 18 C 2.536732 6.255240 9.944615 4.298679 5.638709 19 C 6.554761 2.338538 2.347878 4.869179 4.354457 20 C 7.394405 4.115340 2.358427 4.140098 4.557626 21 C 5.884021 3.516279 5.730076 4.167388 1.340765 22 C 1.712524 6.013817 10.143984 5.040193 5.810477 23 C 7.505983 3.595309 1.342733 4.996782 4.854508 24 C 3.975730 7.623864 11.078867 5.079830 6.603946 25 C 7.016564 5.125715 6.190764 3.986418 2.087559 26 C 4.702747 8.726394 12.394328 6.453840 7.753160 27 C 4.966852 8.027632 10.984759 4.782903 6.665010 28 C 6.077123 9.994902 13.481794 7.370039 8.774395 29 C 6.285556 9.388568 12.192010 5.954227 7.825602 30 C 6.759503 10.295006 13.392452 7.158045 8.809014 31 C 8.184047 11.681369 14.639027 8.382277 10.049089 32 H 2.797425 2.360859 6.092955 3.311170 4.052525 33 H 3.241533 3.883430 7.410399 2.565949 2.075255 34 H 3.293377 2.292776 6.379776 3.357272 2.058591 35 H 4.400746 4.958521 6.931706 2.533500 5.181173 36 H 4.822399 3.917761 5.456408 3.125724 5.120321 37 H 3.893454 4.631593 7.088351 3.855033 5.911124 38 H 5.145137 4.566471 6.340595 0.976647 2.465595 39 H 6.426991 4.495224 4.501521 2.331794 3.832839 40 H 6.972948 2.577326 2.611574 5.841839 5.044360 41 H 8.347110 5.199729 2.601013 4.762146 5.369111 42 H 5.780829 3.093347 5.749178 4.832934 2.128630 43 H 2.449391 6.824950 11.106638 6.073498 6.613421 44 H 7.958241 6.126413 6.627494 4.578583 3.128744 45 H 4.435289 8.713692 12.651298 6.959298 8.009164 46 H 4.893371 7.393373 10.047597 3.846733 5.986989 47 H 6.780742 10.862268 14.484369 8.413377 9.692597 48 H 7.109461 9.856521 12.292796 6.111104 8.123771 6 7 8 9 10 6 N 0.000000 7 N 5.117092 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709174 12.825218 0.000000 10 C 3.191223 2.945104 4.383101 10.308141 0.000000 11 C 2.483687 4.438991 5.825816 10.025356 1.556551 12 C 3.571968 2.419622 3.596778 10.385332 1.549793 13 C 4.631442 3.311414 4.125852 11.733497 1.531781 14 C 3.005305 5.365023 6.865236 10.069490 2.546784 15 C 1.297574 4.891380 6.464217 8.861631 2.529194 16 C 5.501124 4.152291 4.297913 12.858981 2.570163 17 C 5.440805 3.592129 4.418180 12.085070 2.544934 18 C 1.375826 5.982607 7.793730 6.859202 4.382409 19 C 6.832237 5.042137 4.744853 14.146692 3.860733 20 C 6.783154 4.579376 4.853447 13.434361 3.840038 21 C 6.065507 2.199277 1.324123 12.360979 3.507288 22 C 2.314959 6.420934 7.943125 7.768012 4.753077 23 C 7.360825 5.196039 4.986819 14.384301 4.326839 24 C 2.448989 6.709392 8.678417 5.391739 5.484820 25 C 6.430965 1.323532 1.353616 11.833134 4.039376 26 C 3.734773 7.909878 9.799266 4.832231 6.781734 27 C 2.828015 6.495898 8.632072 4.832472 5.530527 28 C 4.870194 8.771892 10.743107 3.509820 7.876739 29 C 4.212124 7.516036 9.685910 3.509862 6.824111 30 C 5.063493 8.598365 10.693829 2.592089 7.897769 31 C 6.457885 9.733024 11.845858 1.163537 9.214004 32 H 3.327940 4.925400 5.933561 10.930003 2.141518 33 H 2.999406 2.717554 4.209048 9.418635 2.165579 34 H 4.022861 3.298845 3.917527 11.048540 2.202773 35 H 2.764391 5.292338 7.051427 9.268777 2.819097 36 H 4.039515 5.460198 6.747532 11.021584 2.763156 37 H 3.252137 6.374537 7.830158 10.137771 3.497060 38 H 3.752390 1.945252 4.033688 9.615358 1.929746 39 H 5.199061 3.496029 4.751691 11.357898 2.709196 40 H 7.576661 5.867226 5.274323 15.005372 4.724258 41 H 7.518826 5.168714 5.456826 13.820758 4.711593 42 H 6.403143 3.227061 2.154186 12.973344 3.908260 43 H 3.358843 7.255817 8.682602 7.738167 5.766176 44 H 7.142399 2.102566 2.149677 12.020243 4.873401 45 H 4.093872 8.330768 10.071759 5.636193 7.082065 46 H 2.452307 5.728281 7.917494 5.653417 4.738596 47 H 5.836972 9.733180 11.646039 3.491062 8.862110 48 H 4.845919 7.644760 9.863934 3.491079 7.148804 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520756 2.520319 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892063 3.854881 2.489386 0.000000 16 C 3.162993 3.070264 1.395396 3.827716 4.486806 17 C 3.560896 3.635340 1.395886 3.611295 4.890572 18 C 3.665178 4.404087 5.861206 4.277685 2.217227 19 C 4.445687 4.370793 2.449858 4.851562 5.829180 20 C 4.740721 4.792104 2.440267 4.674949 6.151924 21 C 4.803770 2.523864 3.402071 5.991566 5.401062 22 C 3.912915 4.503778 6.154462 4.781116 2.437230 23 C 5.074312 5.062653 2.795195 5.183374 6.522069 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570237 3.465703 4.006475 6.469740 6.135888 26 C 6.153970 6.680264 8.288280 6.583091 4.722118 27 C 5.200664 5.763231 6.971323 5.365761 4.115779 28 C 7.344228 7.807079 9.382637 7.655741 5.970269 29 C 6.562275 7.035388 8.236762 6.632463 5.501297 30 C 7.522330 7.964597 9.362873 7.679863 6.298507 31 C 8.895492 9.287326 10.656645 8.982937 7.708701 32 H 1.094781 2.806525 2.638669 2.154755 2.114109 33 H 2.845086 1.092472 3.455592 4.188009 2.618012 34 H 2.745428 1.088792 2.861027 4.219344 3.076973 35 H 2.163972 4.187698 3.522250 1.090996 2.739844 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704682 4.007906 1.093087 2.733403 38 H 3.225336 2.418242 2.703079 3.786089 3.728879 39 H 3.745969 3.881378 2.131164 3.614685 4.907385 40 H 5.161767 5.049966 3.426967 5.636364 6.479511 41 H 5.623904 5.704612 3.426535 5.379777 7.007012 42 H 4.969436 2.862395 3.711542 6.238397 5.568318 43 H 4.949659 5.364128 7.153279 5.830691 3.498204 44 H 6.419485 4.448450 4.798529 7.183223 6.978365 45 H 6.339655 6.867084 8.570003 6.883414 4.849157 46 H 4.546962 5.148521 6.111437 4.615931 3.709008 47 H 8.285560 8.718963 10.374755 8.627721 6.868256 48 H 7.027566 7.463039 8.476439 6.967860 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751682 0.000000 19 C 1.385825 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096687 2.428515 0.000000 21 C 3.439862 4.090433 6.840402 4.147308 4.709932 22 C 6.648546 7.243173 1.373374 8.011390 8.523861 23 C 2.370383 2.387633 8.613851 1.388700 1.387839 24 C 7.880924 7.709731 1.467738 9.232390 9.085557 25 C 4.602916 4.080656 7.279578 5.198193 4.728672 26 C 9.106649 9.076552 2.508200 10.473416 10.449414 27 C 8.053497 7.460819 2.478564 9.350569 8.835527 28 C 10.293005 10.057122 3.777476 11.649525 11.440024 29 C 9.369790 8.619517 3.758545 10.646597 9.979890 30 C 10.414190 9.856193 4.267154 11.731561 11.230802 31 C 11.753780 11.065038 5.695680 13.054216 12.426717 32 H 2.755105 3.857025 4.315346 3.989173 4.830316 33 H 4.123341 4.468695 3.612848 5.446800 5.718617 34 H 2.909157 4.161212 4.713754 4.189107 5.156007 35 H 4.550847 3.809534 4.075208 5.572533 4.968485 36 H 3.362124 2.986552 5.339828 4.148940 3.837216 37 H 4.552752 4.616857 4.323529 5.521845 5.572817 38 H 3.982387 2.866159 4.858454 5.029606 4.178620 39 H 3.355147 1.084345 6.524342 3.870427 2.149183 40 H 2.154289 3.869943 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857371 3.404493 1.084607 42 H 3.348045 4.591103 7.109979 3.980692 5.090012 43 H 7.567355 8.279024 2.219692 8.921959 9.548455 44 H 5.483681 4.605620 7.994950 5.958395 5.139992 45 H 9.245806 9.484211 2.740927 10.618045 10.833719 46 H 7.274670 6.488061 2.666036 8.525538 7.850905 47 H 11.234357 11.094285 4.655297 12.600708 12.476565 48 H 9.697091 8.688948 4.628185 10.915319 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860316 2.536345 9.745381 0.000000 25 C 2.089828 7.649772 5.229710 8.000350 0.000000 26 C 8.956477 3.029916 11.059126 1.403617 9.169637 27 C 7.983342 3.768202 9.669930 1.403621 7.768698 28 C 10.003534 4.411547 12.148265 2.425143 10.004871 29 C 9.139216 4.951285 10.892460 2.426007 8.733191 30 C 10.088753 5.212542 12.075888 2.799651 9.809034 31 C 11.324108 6.617392 13.335233 4.228202 10.894909 32 H 4.797856 4.233765 4.857154 5.688929 5.924612 33 H 3.247282 3.775309 6.101357 4.631390 3.889953 34 H 2.645772 4.497626 5.139740 5.981849 4.132604 35 H 6.304822 4.871551 5.719308 4.864146 6.452139 36 H 5.961829 5.803181 4.322914 6.375284 6.415494 37 H 6.876183 4.697748 5.948891 5.370388 7.496881 38 H 3.671094 5.579708 5.075959 5.536594 3.129202 39 H 4.554391 7.206545 3.375023 7.309995 4.103282 40 H 4.637695 8.530787 2.164089 9.965476 5.932801 41 H 5.519946 9.390082 2.146725 9.746118 5.204045 42 H 1.080769 6.922607 4.803410 8.247892 3.149725 43 H 7.584468 1.081201 9.808005 2.945853 8.443448 44 H 3.135173 8.478653 5.778288 8.578930 1.081216 45 H 9.135425 2.738612 11.322610 2.164559 9.573071 46 H 7.325330 4.029018 8.748696 2.148148 7.001477 47 H 10.886381 5.076618 13.148524 3.409852 10.947179 48 H 9.441562 5.892848 11.027413 3.411072 8.806706 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810327 6.134412 8.076452 7.512774 8.386296 33 H 5.731896 4.911313 6.825834 6.150568 7.008397 34 H 7.024865 6.428269 8.244703 7.741142 8.563297 35 H 6.187823 4.660817 7.125692 5.841456 6.979787 36 H 7.661153 6.340348 8.715529 7.574385 8.680367 37 H 6.510399 5.573759 7.606919 6.818026 7.743764 38 H 6.874907 5.163964 7.722068 6.239988 7.448569 39 H 8.704078 6.881615 9.575448 7.946367 9.241520 40 H 11.150007 10.190686 12.375514 11.514760 12.545688 41 H 11.133070 9.363953 12.047904 10.426407 11.729335 42 H 9.279398 8.531296 10.408384 9.745114 10.622670 43 H 2.927558 4.311156 4.259440 5.312248 5.292626 44 H 9.750892 8.196924 10.477840 9.042930 10.156040 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876817 2.149167 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323272 3.300974 0.000000 34 H 9.926247 2.578025 1.778471 0.000000 35 H 8.219041 3.061663 4.289576 4.727717 0.000000 36 H 9.955275 2.501189 4.743113 4.520030 1.775664 37 H 9.049623 2.483863 4.905998 4.855762 1.774300 38 H 8.613763 4.033236 2.566722 3.473952 3.486977 39 H 10.381270 4.310379 4.507695 4.621288 3.491021 40 H 13.895336 4.521082 6.125990 4.662516 6.452587 41 H 12.859447 5.808575 6.569950 6.159456 5.525939 42 H 11.905846 4.726920 3.641037 2.544232 6.711954 43 H 6.626648 5.172323 4.590782 5.263117 5.934270 44 H 11.147594 6.857707 4.779916 5.184220 7.047462 45 H 4.583081 6.842653 5.943512 7.047742 6.647672 46 H 4.597639 5.563052 4.413174 5.916041 3.817470 47 H 2.673704 8.957237 7.720720 9.090623 8.141816 48 H 2.673388 8.041603 6.637254 8.267317 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821910 0.000000 39 H 3.133963 4.672314 2.394607 0.000000 40 H 4.961070 6.180689 6.006815 4.954206 0.000000 41 H 4.505233 6.274415 4.731554 2.501089 4.303192 42 H 6.195787 7.016094 4.496697 5.224847 4.234341 43 H 6.849190 5.674888 6.556686 8.261246 9.376094 44 H 7.091679 8.242644 3.647944 4.459938 6.724271 45 H 7.970169 6.712382 7.409587 9.223237 11.207163 46 H 5.513672 4.974359 4.243058 5.854092 9.416331 47 H 9.700439 8.515555 8.757588 10.637837 13.290393 48 H 7.821877 7.237582 6.324935 7.910475 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432976 7.587232 0.000000 44 H 5.409186 4.166875 9.274850 0.000000 45 H 11.589699 9.337855 2.281217 10.236690 0.000000 46 H 8.334674 7.935906 4.777600 7.401187 4.298878 47 H 13.105058 11.246644 4.716157 11.429309 2.459446 48 H 10.351896 10.136542 6.332092 8.996127 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1704579760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1161993548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3188 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001403 -0.000002170 -0.000001368 2 9 0.000000797 -0.000001190 0.000000956 3 9 -0.000001084 0.000000866 0.000002559 4 8 -0.000000412 0.000000887 0.000000165 5 7 -0.000000515 -0.000000345 0.000002179 6 7 -0.000000031 -0.000000438 -0.000001222 7 7 0.000000517 0.000000665 0.000002840 8 7 0.000000652 0.000000038 0.000004423 9 7 -0.000001017 0.000001151 -0.000003322 10 6 -0.000000476 -0.000000065 0.000001055 11 6 0.000000243 -0.000000144 -0.000000849 12 6 0.000000806 -0.000000860 0.000001026 13 6 -0.000000213 0.000000267 0.000001020 14 6 -0.000000422 0.000000576 -0.000001083 15 6 0.000000606 -0.000000227 -0.000001302 16 6 0.000000536 -0.000000420 0.000001557 17 6 -0.000000768 0.000001188 0.000001481 18 6 0.000000745 -0.000000824 -0.000001789 19 6 -0.000000408 -0.000000155 0.000001499 20 6 -0.000001165 0.000001298 0.000001972 21 6 0.000000880 -0.000001357 0.000003263 22 6 0.000000948 -0.000001273 -0.000001828 23 6 0.000000197 0.000000679 0.000002554 24 6 0.000000156 -0.000000320 -0.000002308 25 6 -0.000000658 -0.000000609 0.000003292 26 6 0.000000673 -0.000000750 -0.000002906 27 6 -0.000000474 0.000000574 -0.000001730 28 6 0.000000129 -0.000000403 -0.000003106 29 6 -0.000000585 0.000000957 -0.000002155 30 6 -0.000000355 0.000000468 -0.000002801 31 6 -0.000000252 0.000001042 -0.000003312 32 1 0.000000480 -0.000000752 -0.000000478 33 1 0.000000519 -0.000000753 0.000000911 34 1 0.000000809 -0.000001347 0.000001076 35 1 -0.000000733 0.000001091 -0.000001308 36 1 -0.000000565 0.000000812 -0.000000898 37 1 -0.000000194 0.000000344 -0.000002156 38 1 -0.000000524 0.000000846 0.000001322 39 1 -0.000001152 0.000001625 0.000001384 40 1 0.000000575 -0.000000688 0.000002091 41 1 -0.000001453 0.000002011 0.000002299 42 1 0.000000892 -0.000001446 0.000003100 43 1 0.000001578 -0.000002005 -0.000002265 44 1 -0.000000612 0.000000756 0.000004268 45 1 0.000001095 -0.000001462 -0.000003012 46 1 -0.000000612 0.000000953 -0.000001523 47 1 0.000000620 -0.000000747 -0.000003538 48 1 -0.000001175 0.000001661 -0.000002033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004423 RMS 0.000001480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000095 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= 4.91D-11 DEPred=-1.40D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 6.38D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00138 0.00278 0.00329 0.00372 0.00639 Eigenvalues --- 0.00743 0.01026 0.01248 0.01421 0.01527 Eigenvalues --- 0.01812 0.01869 0.01923 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02167 Eigenvalues --- 0.02178 0.02197 0.02200 0.02203 0.02223 Eigenvalues --- 0.02237 0.02245 0.02255 0.02266 0.02433 Eigenvalues --- 0.02469 0.02511 0.02678 0.02915 0.04065 Eigenvalues --- 0.04925 0.05182 0.05370 0.05613 0.05644 Eigenvalues --- 0.05689 0.05878 0.06271 0.06697 0.06793 Eigenvalues --- 0.07886 0.08336 0.08575 0.09176 0.12729 Eigenvalues --- 0.14709 0.15339 0.15933 0.15974 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16030 0.16091 0.16297 0.16432 0.17149 Eigenvalues --- 0.17593 0.19318 0.20468 0.21824 0.22150 Eigenvalues --- 0.22594 0.22784 0.23368 0.23986 0.24078 Eigenvalues --- 0.24514 0.24702 0.24955 0.24995 0.25044 Eigenvalues --- 0.25309 0.25738 0.25877 0.26355 0.27581 Eigenvalues --- 0.28134 0.28668 0.30107 0.31648 0.32115 Eigenvalues --- 0.32974 0.33559 0.34272 0.34451 0.34455 Eigenvalues --- 0.34602 0.34627 0.34864 0.35326 0.35348 Eigenvalues --- 0.35367 0.35406 0.35438 0.35515 0.35550 Eigenvalues --- 0.35578 0.35900 0.35956 0.36101 0.36286 Eigenvalues --- 0.37057 0.41060 0.41565 0.42318 0.42803 Eigenvalues --- 0.43329 0.44664 0.44811 0.45473 0.46291 Eigenvalues --- 0.46529 0.46688 0.47137 0.47425 0.47705 Eigenvalues --- 0.48990 0.49520 0.49592 0.50137 0.52072 Eigenvalues --- 0.52807 0.53758 0.56014 0.56378 0.61161 Eigenvalues --- 0.65342 0.66645 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.49556717D-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= 1.37655349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10232 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00001 -0.00001 -0.00434 D4 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 0.00000 0.00000 0.00001 0.00001 -2.85315 D6 -0.76858 0.00000 0.00000 0.00001 0.00001 -0.76857 D7 1.34121 0.00000 0.00000 0.00001 0.00001 1.34122 D8 3.00617 -0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00001 -0.00001 0.01311 D10 -1.01161 -0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 -0.00000 0.00000 0.00000 0.00000 1.06835 D12 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94722 0.00000 0.00000 0.00001 0.00001 1.94724 D14 -2.25600 0.00000 0.00000 0.00002 0.00002 -2.25598 D15 -0.18817 0.00000 0.00000 0.00002 0.00002 -0.18815 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99385 -0.00000 0.00000 -0.00001 -0.00001 -2.99386 D19 0.15642 0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00436 -0.00000 0.00000 -0.00001 -0.00001 -0.00437 D21 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00001 0.00001 -0.00199 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01767 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 0.00000 0.00000 0.00000 0.00000 -0.93667 D31 1.22115 -0.00000 0.00000 0.00000 0.00000 1.22115 D32 -3.01194 -0.00000 0.00000 0.00000 0.00000 -3.01193 D33 -3.00733 0.00000 0.00000 0.00000 0.00000 -3.00733 D34 -0.84951 0.00000 0.00000 0.00000 0.00000 -0.84951 D35 1.20059 0.00000 0.00000 0.00000 0.00000 1.20059 D36 1.16878 0.00000 0.00000 0.00000 0.00000 1.16878 D37 -2.95658 0.00000 0.00000 0.00000 0.00000 -2.95658 D38 -0.90648 0.00000 0.00000 0.00000 0.00000 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 0.00000 0.00000 -0.00001 -0.00001 -0.84484 D41 -2.95511 -0.00000 0.00000 -0.00001 -0.00001 -2.95512 D42 -2.98972 -0.00000 0.00000 -0.00001 -0.00001 -2.98972 D43 1.21237 -0.00000 0.00000 -0.00001 -0.00001 1.21236 D44 -0.89791 -0.00000 0.00000 -0.00001 -0.00001 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00001 -0.00001 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00001 -0.00001 -2.96720 D47 1.20571 -0.00000 0.00000 -0.00001 -0.00001 1.20571 D48 -3.05717 -0.00000 0.00000 -0.00001 -0.00001 -3.05718 D49 0.07304 -0.00000 0.00000 -0.00001 -0.00001 0.07304 D50 1.15558 -0.00000 0.00000 -0.00001 -0.00001 1.15557 D51 -1.99739 -0.00000 0.00000 -0.00001 -0.00001 -1.99739 D52 -0.95594 -0.00000 0.00000 -0.00001 -0.00001 -0.95594 D53 2.17428 -0.00000 0.00000 -0.00001 -0.00001 2.17427 D54 1.11578 0.00000 0.00000 -0.00000 -0.00000 1.11578 D55 -0.98279 0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07505 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05359 -0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13103 -0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 -0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12177 0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06285 0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87912 0.00000 0.00000 0.00001 0.00001 1.87913 D64 -1.25139 -0.00000 0.00000 0.00000 0.00000 -1.25138 D65 -2.23768 0.00000 0.00000 0.00001 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0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.187422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632830 2.627167 2 9 0 -3.562653 -1.018484 1.751313 3 9 0 -6.953597 -0.906292 -1.480972 4 8 0 -0.769909 0.275785 -1.203427 5 7 0 -2.139026 1.986198 0.764120 6 7 0 1.556387 -1.068333 0.257607 7 7 0 -1.855443 2.696734 -0.349201 8 7 0 -3.726636 3.486162 0.631565 9 7 0 8.613793 0.927607 -1.746015 10 6 0 -1.497871 -0.216082 -0.101661 11 6 0 -0.873045 -1.582437 0.305174 12 6 0 -1.382051 0.793755 1.068241 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802267 -2.536157 -0.888740 15 6 0 0.489371 -1.405815 0.914325 16 6 0 -3.934344 -0.803626 0.467659 17 6 0 -3.417776 -0.208027 -1.772168 18 6 0 2.655987 -0.964111 1.077920 19 6 0 -5.274482 -0.974161 0.158693 20 6 0 -4.752320 -0.367968 -2.134244 21 6 0 -3.261176 2.458888 1.325364 22 6 0 2.411945 -1.233516 2.402314 23 6 0 -5.660324 -0.748645 -1.156128 24 6 0 3.943137 -0.572108 0.491547 25 6 0 -2.836325 3.584679 -0.383283 26 6 0 5.139640 -0.644986 1.221758 27 6 0 3.983039 -0.109368 -0.833003 28 6 0 6.342568 -0.258814 0.652481 29 6 0 5.180580 0.277963 -1.414135 30 6 0 6.367993 0.206196 -0.671364 31 6 0 7.605735 0.603622 -1.263655 32 1 0 -1.530984 -2.008816 1.069282 33 1 0 -0.331573 1.063812 1.198860 34 1 0 -1.765717 0.383487 2.000952 35 1 0 -0.133832 -2.135175 -1.652074 36 1 0 -1.794026 -2.674808 -1.327217 37 1 0 -0.424429 -3.511165 -0.570250 38 1 0 -0.985533 1.225418 -1.277889 39 1 0 -2.686380 0.083481 -2.517745 40 1 0 -5.988706 -1.269845 0.918432 41 1 0 -5.088750 -0.202515 -3.151992 42 1 0 -3.687297 2.036021 2.224066 43 1 0 3.095246 -1.209155 3.239872 44 1 0 -2.900769 4.328116 -1.165701 45 1 0 5.137255 -1.017310 2.241173 46 1 0 3.057605 -0.056073 -1.396332 47 1 0 7.264181 -0.319526 1.222272 48 1 0 5.204255 0.637694 -2.437850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771157 4.686016 0.000000 4 O 4.545617 4.266737 6.301772 0.000000 5 N 4.998354 3.468339 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687274 3.058256 4.821079 7 N 5.869774 4.596691 6.344594 2.787307 1.350838 8 N 7.094593 4.644627 5.845489 4.734548 2.188142 9 N 9.345221 12.817348 15.677278 9.421949 11.092543 10 C 3.815775 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105375 6.373429 2.395726 3.814250 12 C 3.593743 2.916475 6.358520 2.409043 1.444791 13 C 4.998399 2.372113 4.137916 2.423566 2.826790 14 C 3.952739 4.110102 6.391092 2.829681 4.997056 15 C 1.749178 4.155655 7.834841 2.983026 4.293808 16 C 5.235030 1.353545 3.594940 3.737822 3.330792 17 C 6.233274 3.618390 3.615853 2.751135 3.589232 18 C 2.536732 6.255230 9.944615 4.298681 5.638701 19 C 6.554757 2.338538 2.347879 4.869181 4.354464 20 C 7.394408 4.115340 2.358427 4.140101 4.557622 21 C 5.884029 3.516310 5.730090 4.167389 1.340765 22 C 1.712524 6.013807 10.143982 5.040195 5.810472 23 C 7.505981 3.595309 1.342733 4.996784 4.854509 24 C 3.975730 7.623854 11.078868 5.079829 6.603934 25 C 7.016571 5.125735 6.190773 3.986413 2.087559 26 C 4.702747 8.726388 12.394330 6.453845 7.753164 27 C 4.966850 8.027618 10.984760 4.782894 6.664974 28 C 6.077123 9.994895 13.481797 7.370042 8.774394 29 C 6.285555 9.388554 12.192012 5.954218 7.825567 30 C 6.759502 10.294995 13.392454 7.158043 8.808995 31 C 8.184047 11.681359 14.639030 8.382274 10.049068 32 H 2.797424 2.360848 6.092953 3.311170 4.052528 33 H 3.241538 3.883431 7.410398 2.565952 2.075255 34 H 3.293389 2.292776 6.379766 3.357272 2.058591 35 H 4.400744 4.958513 6.931712 2.533497 5.181169 36 H 4.822396 3.917754 5.456415 3.125723 5.120322 37 H 3.893448 4.631583 7.088358 3.855031 5.911124 38 H 5.145142 4.566476 6.340601 0.976647 2.465590 39 H 6.426999 4.495223 4.501521 2.331796 3.832828 40 H 6.972940 2.577325 2.611575 5.841841 5.044370 41 H 8.347114 5.199728 2.601013 4.762149 5.369103 42 H 5.780839 3.093385 5.749193 4.832938 2.128630 43 H 2.449392 6.824939 11.106635 6.073498 6.613414 44 H 7.958247 6.126433 6.627505 4.578577 3.128744 45 H 4.435290 8.713688 12.651300 6.959307 8.009183 46 H 4.893371 7.393357 10.047597 3.846714 5.986936 47 H 6.780742 10.862264 14.484372 8.413384 9.692605 48 H 7.109459 9.856505 12.292797 6.111089 8.123722 6 7 8 9 10 6 N 0.000000 7 N 5.117082 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602977 10.709146 12.825181 0.000000 10 C 3.191222 2.945102 4.383106 10.308136 0.000000 11 C 2.483688 4.438988 5.825822 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385319 1.549793 13 C 4.631442 3.311417 4.125866 11.733495 1.531781 14 C 3.005306 5.365019 6.865244 10.069497 2.546783 15 C 1.297574 4.891376 6.464217 8.861631 2.529195 16 C 5.501120 4.152302 4.297940 12.858976 2.570162 17 C 5.440810 3.592125 4.418185 12.085074 2.544935 18 C 1.375826 5.982597 7.793718 6.859202 4.382408 19 C 6.832235 5.042148 4.744883 14.146689 3.860733 20 C 6.783159 4.579374 4.853457 13.434366 3.840038 21 C 6.065502 2.199278 1.324123 12.360950 3.507293 22 C 2.314959 6.420927 7.943116 7.768011 4.753076 23 C 7.360826 5.196044 4.986841 14.384303 4.326838 24 C 2.448989 6.709376 8.678397 5.391739 5.484818 25 C 6.430955 1.323532 1.353616 11.833100 4.039375 26 C 3.734771 7.909880 9.799264 4.832231 6.781737 27 C 2.828018 6.495856 8.632026 4.832472 5.530518 28 C 4.870192 8.771888 10.743098 3.509820 7.876741 29 C 4.212127 7.515993 9.685862 3.509862 6.824103 30 C 5.063493 8.598341 10.693799 2.592089 7.897765 31 C 6.457885 9.732997 11.845823 1.163537 9.214000 32 H 3.327940 4.925400 5.933571 10.930004 2.141519 33 H 2.999399 2.717555 4.209044 9.418621 2.165579 34 H 4.022861 3.298845 3.917526 11.048532 2.202772 35 H 2.764393 5.292331 7.051431 9.268786 2.819096 36 H 4.039516 5.460197 6.747545 11.021591 2.763156 37 H 3.252138 6.374533 7.830167 10.137779 3.497060 38 H 3.752386 1.945245 4.033686 9.615346 1.929747 39 H 5.199069 3.496016 4.751686 11.357905 2.709197 40 H 7.576657 5.867239 5.274358 15.005367 4.724257 41 H 7.518833 5.168709 5.456830 13.820767 4.711593 42 H 6.403140 3.227062 2.154185 12.973317 3.908268 43 H 3.358843 7.255807 8.682588 7.738164 5.766175 44 H 7.142388 2.102566 2.149676 12.020206 4.873400 45 H 4.093868 8.330785 10.071775 5.636194 7.082072 46 H 2.452313 5.728218 7.917432 5.653417 4.738580 47 H 5.836969 9.733186 11.646041 3.491063 8.862114 48 H 4.845922 7.644700 9.863868 3.491079 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520756 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892061 3.854881 2.489386 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486802 17 C 3.560900 3.635337 1.395886 3.611304 4.890577 18 C 3.665178 4.404082 5.861206 4.277686 2.217226 19 C 4.445684 4.370793 2.449858 4.851562 5.829177 20 C 4.740724 4.792100 2.440267 4.674958 6.151928 21 C 4.803776 2.523864 3.402082 5.991574 5.401063 22 C 3.912915 4.503775 6.154461 4.781116 2.437231 23 C 5.074313 5.062651 2.795195 5.183378 6.522069 24 C 4.924542 5.527729 6.982609 5.318039 3.578032 25 C 5.570236 3.465702 4.006479 6.469738 6.135884 26 C 6.153968 6.680270 8.288282 6.583084 4.722117 27 C 5.200666 5.763207 6.971317 5.365777 4.115781 28 C 7.344227 7.807080 9.382639 7.655738 5.970267 29 C 6.562277 7.035365 8.236757 6.632478 5.501298 30 C 7.522331 7.964586 9.362871 7.679868 6.298507 31 C 8.895492 9.287313 10.656644 8.982943 7.708702 32 H 1.094781 2.806526 2.638668 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745430 1.088792 2.861022 4.219345 3.076976 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007908 1.093087 2.733403 38 H 3.225336 2.418240 2.703083 3.786089 3.728878 39 H 3.745976 3.881374 2.131164 3.614698 4.907392 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623909 5.704607 3.426535 5.379789 7.007018 42 H 4.969447 2.862397 3.711557 6.238411 5.568322 43 H 4.949659 5.364123 7.153277 5.830693 3.498204 44 H 6.419484 4.448450 4.798533 7.183220 6.978361 45 H 6.339650 6.867101 8.570008 6.883398 4.849153 46 H 4.546968 5.148483 6.111428 4.615959 3.709012 47 H 8.285558 8.718971 10.374759 8.627712 6.868254 48 H 7.027570 7.463006 8.476431 6.967882 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090436 6.840393 4.147330 4.709937 22 C 6.648540 7.243175 1.373374 8.011384 8.523862 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085561 25 C 4.602931 4.080651 7.279568 5.198209 4.728670 26 C 9.106647 9.076558 2.508199 10.473415 10.449419 27 C 8.053488 7.460820 2.478564 9.350563 8.835530 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369782 8.619519 3.758545 10.646592 9.979893 30 C 10.414185 9.856197 4.267154 11.731558 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755099 3.857028 4.315346 3.989168 4.830317 33 H 4.123340 4.468695 3.612841 5.446800 5.718616 34 H 2.909152 4.161204 4.713754 4.189100 5.155999 35 H 4.550845 3.809542 4.075211 5.572533 4.968495 36 H 3.362122 2.986563 5.339830 4.148941 3.837227 37 H 4.552749 4.616866 4.323530 5.521844 5.572827 38 H 3.982392 2.866163 4.858450 5.029613 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869943 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591109 7.109972 3.980718 5.090020 43 H 7.567348 8.279026 2.219692 8.921953 9.548456 44 H 5.483696 4.605615 7.994939 5.958412 5.139992 45 H 9.245806 9.484219 2.740926 10.618044 10.833725 46 H 7.274659 6.488059 2.666037 8.525531 7.850906 47 H 11.234357 11.094293 4.655296 12.600708 12.476572 48 H 9.697081 8.688947 4.628184 10.915313 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711897 8.835108 0.000000 24 C 7.860300 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229718 8.000332 0.000000 26 C 8.956477 3.029917 11.059128 1.403617 9.169637 27 C 7.983304 3.768199 9.669929 1.403621 7.768652 28 C 10.003528 4.411548 12.148267 2.425143 10.004865 29 C 9.139175 4.951282 10.892459 2.426007 8.733143 30 C 10.088728 5.212541 12.075889 2.799650 9.809006 31 C 11.324080 6.617391 13.335235 4.228203 10.894878 32 H 4.797866 4.233764 4.857152 5.688929 5.924614 33 H 3.247278 3.775303 6.101356 4.631380 3.889953 34 H 2.645771 4.497628 5.139731 5.981846 4.132603 35 H 6.304826 4.871554 5.719313 4.864151 6.452134 36 H 5.961841 5.803182 4.322920 6.375287 6.415496 37 H 6.876192 4.697749 5.948896 5.370391 7.496880 38 H 3.671093 5.579705 5.075965 5.536586 3.129196 39 H 4.554386 7.206551 3.375023 7.310002 4.103267 40 H 4.637722 8.530778 2.164089 9.965469 5.932822 41 H 5.519947 9.390086 2.146725 9.746125 5.204037 42 H 1.080769 6.922601 4.803426 8.247878 3.149725 43 H 7.584457 1.081201 9.808001 2.945851 8.443438 44 H 3.135173 8.478645 5.778298 8.578911 1.081216 45 H 9.135442 2.738617 11.322612 2.164558 9.573090 46 H 7.325275 4.029015 8.748694 2.148149 7.001411 47 H 10.886384 5.076620 13.148527 3.409852 10.947185 48 H 9.441507 5.892844 11.027412 3.411071 8.806639 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134415 8.076451 7.512777 8.386296 33 H 5.731901 4.911283 6.825836 6.150539 7.008383 34 H 7.024875 6.428250 8.244708 7.741124 8.563290 35 H 6.187817 4.660836 7.125689 5.841474 6.979794 36 H 7.661147 6.340363 8.715525 7.574400 8.680373 37 H 6.510387 5.573781 7.606911 6.818046 7.743771 38 H 6.874910 5.163940 7.722068 6.239966 7.448558 39 H 8.704087 6.881620 9.575458 7.946372 9.241528 40 H 11.150002 10.190678 12.375509 11.514752 12.545682 41 H 11.133078 9.363959 12.047913 10.426415 11.729344 42 H 9.279399 8.531262 10.408379 9.745077 10.622647 43 H 2.927562 4.311150 4.259441 5.312243 5.292623 44 H 9.750892 8.196875 10.477833 9.042879 10.156010 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323258 3.300972 0.000000 34 H 9.926240 2.578027 1.778471 0.000000 35 H 8.219049 3.061663 4.289573 4.727717 0.000000 36 H 9.955282 2.501189 4.743112 4.520031 1.775664 37 H 9.049631 2.483864 4.905995 4.855764 1.774300 38 H 8.613751 4.033237 2.566722 3.473950 3.486975 39 H 10.381277 4.310384 4.507695 4.621281 3.491034 40 H 13.895330 4.521075 6.125989 4.662509 6.452585 41 H 12.859456 5.808578 6.569949 6.159446 5.525952 42 H 11.905820 4.726935 3.641033 2.544232 6.711963 43 H 6.626645 5.172323 4.590773 5.263117 5.934272 44 H 11.147559 6.857708 4.779916 5.184219 7.047455 45 H 4.583081 6.842648 5.943532 7.047763 6.647657 46 H 4.597639 5.563058 4.413128 5.916011 3.817504 47 H 2.673705 8.957234 7.720729 9.090635 8.141808 48 H 2.673388 8.041607 6.637216 8.267291 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133977 4.672327 2.394607 0.000000 40 H 4.961069 6.180685 6.006822 4.954207 0.000000 41 H 4.505247 6.274428 4.731559 2.501089 4.303193 42 H 6.195805 7.016109 4.496698 5.224846 4.234372 43 H 6.849191 5.674891 6.556681 8.261250 9.376084 44 H 7.091679 8.242642 3.647938 4.459922 6.724294 45 H 7.970154 6.712357 7.409599 9.223248 11.207159 46 H 5.513699 4.974398 4.243019 5.854093 9.416322 47 H 9.700431 8.515540 8.757593 10.637848 13.290389 48 H 7.821899 7.237613 6.324903 7.910477 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989751 0.000000 43 H 10.432979 7.587221 0.000000 44 H 5.409179 4.166875 9.274839 0.000000 45 H 11.589706 9.337872 2.281229 10.236708 0.000000 46 H 8.334680 7.935859 4.777593 7.401117 4.298879 47 H 13.105067 11.246648 4.716160 11.429314 2.459446 48 H 10.351903 10.136493 6.332085 8.996054 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703037084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160451377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1636 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001147 -0.000001398 -0.000001322 2 9 0.000000756 -0.000001193 0.000000987 3 9 -0.000000849 0.000000854 0.000002623 4 8 -0.000000665 0.000000535 0.000000420 5 7 0.000000218 -0.000000497 0.000002895 6 7 -0.000000151 -0.000000121 -0.000001240 7 7 -0.000000439 -0.000000182 0.000002323 8 7 0.000000093 -0.000000834 0.000003668 9 7 -0.000000950 0.000001180 -0.000003346 10 6 -0.000000102 -0.000000047 0.000000837 11 6 0.000000278 -0.000000295 -0.000000606 12 6 0.000000661 -0.000000796 0.000001125 13 6 -0.000000136 0.000000291 0.000000995 14 6 -0.000000413 0.000000570 -0.000001242 15 6 0.000000627 -0.000000788 -0.000001391 16 6 0.000000389 -0.000000346 0.000001444 17 6 -0.000000746 0.000001131 0.000001559 18 6 0.000000574 -0.000000501 -0.000001831 19 6 -0.000000039 -0.000000188 0.000001775 20 6 -0.000001014 0.000001332 0.000001972 21 6 0.000000882 -0.000000843 0.000002982 22 6 0.000001181 -0.000001901 -0.000001907 23 6 -0.000000273 0.000000728 0.000002341 24 6 0.000000231 -0.000000286 -0.000002224 25 6 -0.000000111 0.000000965 0.000004249 26 6 0.000000647 -0.000000740 -0.000002820 27 6 -0.000000405 0.000000586 -0.000001926 28 6 0.000000233 -0.000000390 -0.000003062 29 6 -0.000000649 0.000000931 -0.000002210 30 6 -0.000000382 0.000000479 -0.000002810 31 6 -0.000000328 0.000000997 -0.000003265 32 1 0.000000601 -0.000000728 -0.000000586 33 1 0.000000568 -0.000000799 0.000000915 34 1 0.000000912 -0.000001335 0.000001063 35 1 -0.000000747 0.000001068 -0.000001311 36 1 -0.000000584 0.000000818 -0.000000912 37 1 -0.000000214 0.000000346 -0.000002119 38 1 -0.000000629 0.000000925 0.000001294 39 1 -0.000001132 0.000001634 0.000001351 40 1 0.000000492 -0.000000690 0.000002032 41 1 -0.000001474 0.000002005 0.000002277 42 1 0.000001039 -0.000001468 0.000003041 43 1 0.000001613 -0.000002128 -0.000002209 44 1 -0.000000595 0.000000696 0.000004234 45 1 0.000001062 -0.000001427 -0.000003016 46 1 -0.000000631 0.000000931 -0.000001462 47 1 0.000000599 -0.000000719 -0.000003568 48 1 -0.000001144 0.000001637 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001470 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 0.000000083 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= -2.77D-11 DEPred=-2.19D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.43D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00103 0.00245 0.00347 0.00370 0.00640 Eigenvalues --- 0.00739 0.01028 0.01253 0.01422 0.01535 Eigenvalues --- 0.01811 0.01873 0.01922 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02170 Eigenvalues --- 0.02179 0.02197 0.02200 0.02203 0.02223 Eigenvalues --- 0.02239 0.02245 0.02256 0.02266 0.02432 Eigenvalues --- 0.02480 0.02513 0.02740 0.03069 0.04071 Eigenvalues --- 0.04928 0.05229 0.05424 0.05620 0.05644 Eigenvalues --- 0.05689 0.05874 0.06252 0.06703 0.06753 Eigenvalues --- 0.07868 0.08406 0.08577 0.09165 0.12757 Eigenvalues --- 0.14593 0.15501 0.15910 0.15951 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16042 0.16097 0.16297 0.16368 0.17184 Eigenvalues --- 0.17748 0.19444 0.20484 0.21878 0.22143 Eigenvalues --- 0.22613 0.22790 0.23314 0.24012 0.24085 Eigenvalues --- 0.24490 0.24721 0.24973 0.24995 0.25042 Eigenvalues --- 0.25303 0.25842 0.25914 0.26437 0.27563 Eigenvalues --- 0.28164 0.28728 0.30216 0.31707 0.32158 Eigenvalues --- 0.33087 0.33652 0.34283 0.34452 0.34463 Eigenvalues --- 0.34580 0.34631 0.34876 0.35309 0.35350 Eigenvalues --- 0.35356 0.35421 0.35435 0.35510 0.35554 Eigenvalues --- 0.35583 0.35904 0.35957 0.36139 0.36299 Eigenvalues --- 0.37107 0.41040 0.41565 0.42315 0.42723 Eigenvalues --- 0.43078 0.44603 0.44882 0.45490 0.46356 Eigenvalues --- 0.46534 0.46760 0.47249 0.47427 0.47685 Eigenvalues --- 0.48992 0.49585 0.49688 0.50659 0.52114 Eigenvalues --- 0.53067 0.53913 0.56265 0.56961 0.61447 Eigenvalues --- 0.65542 0.67711 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.08731184D-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: 0.45582 0.54418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 -0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 -0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 0.00000 -0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26708 0.00000 -0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 0.00000 -0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 -0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 0.00000 -0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 -0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 -0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 -0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 -0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 -0.00000 0.00000 -0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 -0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 0.00000 -0.00000 2.00348 A67 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 0.00000 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-0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 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 0.000018 0.000004 NO Predicted change in Energy=-1.629028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632817 2.627169 2 9 0 -3.562658 -1.018493 1.751307 3 9 0 -6.953592 -0.906294 -1.480988 4 8 0 -0.769908 0.275795 -1.203419 5 7 0 -2.139036 1.986197 0.764132 6 7 0 1.556389 -1.068331 0.257606 7 7 0 -1.855451 2.696739 -0.349184 8 7 0 -3.726648 3.486157 0.631581 9 7 0 8.613799 0.927583 -1.746028 10 6 0 -1.497872 -0.216078 -0.101657 11 6 0 -0.873043 -1.582434 0.305174 12 6 0 -1.382058 0.793754 1.068250 13 6 0 -2.971754 -0.418647 -0.466335 14 6 0 -0.802264 -2.536150 -0.888742 15 6 0 0.489372 -1.405811 0.914325 16 6 0 -3.934345 -0.803631 0.467653 17 6 0 -3.417772 -0.208020 -1.772169 18 6 0 2.655989 -0.964106 1.077920 19 6 0 -5.274482 -0.974167 0.158682 20 6 0 -4.752313 -0.367962 -2.134250 21 6 0 -3.261188 2.458880 1.325375 22 6 0 2.411946 -1.233506 2.402315 23 6 0 -5.660320 -0.748645 -1.156139 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836333 3.584684 -0.383263 26 6 0 5.139639 -0.644961 1.221764 27 6 0 3.983046 -0.109397 -0.833015 28 6 0 6.342568 -0.258795 0.652484 29 6 0 5.180587 0.277928 -1.414151 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605740 0.603604 -1.263666 32 1 0 -1.530981 -2.008816 1.069282 33 1 0 -0.331582 1.063813 1.198874 34 1 0 -1.765726 0.383481 2.000957 35 1 0 -0.133831 -2.135164 -1.652076 36 1 0 -1.794023 -2.674804 -1.327218 37 1 0 -0.424422 -3.511158 -0.570255 38 1 0 -0.985535 1.225427 -1.277878 39 1 0 -2.686373 0.083494 -2.517743 40 1 0 -5.988708 -1.269856 0.918417 41 1 0 -5.088740 -0.202504 -3.151999 42 1 0 -3.687312 2.036007 2.224073 43 1 0 3.095247 -1.209144 3.239873 44 1 0 -2.900776 4.328125 -1.165677 45 1 0 5.137251 -1.017260 2.241188 46 1 0 3.057615 -0.056121 -1.396350 47 1 0 7.264178 -0.319488 1.222282 48 1 0 5.204266 0.637635 -2.437874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266736 6.301771 0.000000 5 N 4.998345 3.468339 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687274 3.058256 4.821087 7 N 5.869764 4.596691 6.344593 2.787309 1.350838 8 N 7.094584 4.644627 5.845489 4.734550 2.188142 9 N 9.345222 12.817358 15.677276 9.421954 11.092566 10 C 3.815771 2.888025 5.669552 1.409166 2.451672 11 C 2.840275 3.105376 6.373430 2.395726 3.814250 12 C 3.593735 2.916475 6.358519 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826790 14 C 3.952743 4.110099 6.391089 2.829683 4.997056 15 C 1.749178 4.155659 7.834842 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330792 17 C 6.233272 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255236 9.944616 4.298678 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354463 20 C 7.394407 4.115340 2.358427 4.140099 4.557621 21 C 5.884021 3.516309 5.730088 4.167390 1.340765 22 C 1.712524 6.013813 10.143984 5.040189 5.810470 23 C 7.505983 3.595309 1.342733 4.996782 4.854507 24 C 3.975730 7.623861 11.078868 5.079829 6.603944 25 C 7.016561 5.125737 6.190775 3.986416 2.087559 26 C 4.702747 8.726392 12.394329 6.453841 7.753163 27 C 4.966851 8.027629 10.984760 4.782901 6.665004 28 C 6.077123 9.994901 13.481795 7.370039 8.774397 29 C 6.285556 9.388566 12.192011 5.954226 7.825598 30 C 6.759503 10.295004 13.392453 7.158045 8.809014 31 C 8.184048 11.681369 14.639029 8.382278 10.049089 32 H 2.797425 2.360849 6.092958 3.311170 4.052527 33 H 3.241526 3.883431 7.410398 2.565953 2.075255 34 H 3.293383 2.292776 6.379766 3.357273 2.058590 35 H 4.400748 4.958511 6.931705 2.533498 5.181170 36 H 4.822399 3.917749 5.456411 3.125727 5.120323 37 H 3.893455 4.631582 7.088357 3.855032 5.911125 38 H 5.145133 4.566476 6.340599 0.976647 2.465591 39 H 6.426995 4.495224 4.501521 2.331794 3.832827 40 H 6.972945 2.577325 2.611575 5.841840 5.044369 41 H 8.347113 5.199728 2.601013 4.762147 5.369102 42 H 5.780834 3.093383 5.749190 4.832938 2.128630 43 H 2.449392 6.824945 11.106638 6.073493 6.613411 44 H 7.958236 6.126435 6.627509 4.578581 3.128744 45 H 4.435290 8.713691 12.651300 6.959299 8.009169 46 H 4.893372 7.393370 10.047597 3.846729 5.986979 47 H 6.780742 10.862268 14.484371 8.413379 9.692601 48 H 7.109460 9.856518 12.292796 6.111102 8.123764 6 7 8 9 10 6 N 0.000000 7 N 5.117089 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709168 12.825208 0.000000 10 C 3.191225 2.945104 4.383107 10.308143 0.000000 11 C 2.483688 4.438989 5.825823 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385337 1.549793 13 C 4.631443 3.311417 4.125867 11.733498 1.531781 14 C 3.005304 5.365021 6.865245 10.069489 2.546784 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501123 4.152302 4.297940 12.858981 2.570162 17 C 5.440809 3.592125 4.418186 12.085072 2.544934 18 C 1.375826 5.982600 7.793723 6.859203 4.382409 19 C 6.832237 5.042148 4.744883 14.146693 3.860733 20 C 6.783157 4.579374 4.853457 13.434363 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507294 22 C 2.314959 6.420923 7.943114 7.768013 4.753075 23 C 7.360826 5.196044 4.986841 14.384302 4.326838 24 C 2.448988 6.709384 8.678408 5.391740 5.484821 25 C 6.430962 1.323532 1.353616 11.833124 4.039378 26 C 3.734773 7.909875 9.799261 4.832232 6.781736 27 C 2.828016 6.495886 8.632058 4.832473 5.530527 28 C 4.870193 8.771888 10.743101 3.509821 7.876741 29 C 4.212125 7.516025 9.685897 3.509863 6.824112 30 C 5.063493 8.598358 10.693819 2.592089 7.897770 31 C 6.457885 9.733017 11.845847 1.163537 9.214006 32 H 3.327940 4.925400 5.933571 10.930003 2.141519 33 H 2.999409 2.717555 4.209044 9.418643 2.165580 34 H 4.022870 3.298845 3.917526 11.048551 2.202772 35 H 2.764392 5.292333 7.051431 9.268779 2.819095 36 H 4.039515 5.460201 6.747546 11.021585 2.763157 37 H 3.252133 6.374535 7.830168 10.137766 3.497060 38 H 3.752388 1.945247 4.033688 9.615356 1.929747 39 H 5.199067 3.496016 4.751687 11.357901 2.709197 40 H 7.576659 5.867239 5.274358 15.005372 4.724257 41 H 7.518830 5.168708 5.456830 13.820761 4.711592 42 H 6.403148 3.227062 2.154185 12.973343 3.908267 43 H 3.358843 7.255802 8.682586 7.738166 5.766172 44 H 7.142394 2.102567 2.149676 12.020230 4.873403 45 H 4.093871 8.330768 10.071758 5.636194 7.082067 46 H 2.452309 5.728264 7.917478 5.653417 4.738595 47 H 5.836971 9.733179 11.646035 3.491063 8.862113 48 H 4.845920 7.644746 9.863917 3.491079 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489386 0.000000 16 C 3.162990 3.070265 1.395395 3.827710 4.486804 17 C 3.560900 3.635336 1.395886 3.611303 4.890576 18 C 3.665178 4.404088 5.861207 4.277686 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829179 20 C 4.740725 4.792099 2.440267 4.674956 6.151927 21 C 4.803776 2.523864 3.402082 5.991573 5.401065 22 C 3.912915 4.503774 6.154460 4.781118 2.437231 23 C 5.074313 5.062650 2.795194 5.183375 6.522070 24 C 4.924542 5.527739 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006482 6.469741 6.135885 26 C 6.153970 6.680270 8.288281 6.583088 4.722118 27 C 5.200664 5.763231 6.971322 5.365764 4.115779 28 C 7.344228 7.807084 9.382638 7.655739 5.970268 29 C 6.562275 7.035389 8.236762 6.632465 5.501297 30 C 7.522330 7.964601 9.362874 7.679862 6.298507 31 C 8.895492 9.287330 10.656647 8.982937 7.708702 32 H 1.094781 2.806524 2.638671 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188008 2.618009 34 H 2.745430 1.088792 2.861022 4.219345 3.076979 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704682 4.007908 1.093087 2.733402 38 H 3.225336 2.418241 2.703082 3.786090 3.728876 39 H 3.745976 3.881373 2.131164 3.614698 4.907390 40 H 5.161763 5.049966 3.426967 5.636357 6.479508 41 H 5.623909 5.704606 3.426535 5.379787 7.007017 42 H 4.969446 2.862397 3.711555 6.238408 5.568325 43 H 4.949659 5.364122 7.153276 5.830694 3.498204 44 H 6.419486 4.448450 4.798537 7.183225 6.978362 45 H 6.339654 6.867092 8.570005 6.883410 4.849156 46 H 4.546964 5.148518 6.111436 4.615937 3.709010 47 H 8.285559 8.718970 10.374757 8.627718 6.868255 48 H 7.027567 7.463038 8.476438 6.967863 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751684 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439884 4.090435 6.840399 4.147329 4.709936 22 C 6.648543 7.243173 1.373374 8.011388 8.523861 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880923 7.709733 1.467738 9.232389 9.085559 25 C 4.602933 4.080654 7.279570 5.198211 4.728673 26 C 9.106649 9.076554 2.508199 10.473416 10.449416 27 C 8.053495 7.460820 2.478564 9.350568 8.835529 28 C 10.293005 10.057124 3.777476 11.649526 11.440026 29 C 9.369789 8.619518 3.758545 10.646597 9.979891 30 C 10.414190 9.856195 4.267154 11.731562 11.230804 31 C 11.753780 11.065040 5.695680 13.054216 12.426719 32 H 2.755102 3.857031 4.315346 3.989172 4.830321 33 H 4.123340 4.468694 3.612847 5.446800 5.718616 34 H 2.909152 4.161203 4.713762 4.189100 5.155998 35 H 4.550840 3.809537 4.075211 5.572527 4.968488 36 H 3.362118 2.986564 5.339829 4.148935 3.837226 37 H 4.552749 4.616867 4.323527 5.521844 5.572827 38 H 3.982391 2.866160 4.858450 5.029612 4.178622 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348070 4.591107 7.109980 3.980715 5.090017 43 H 7.567351 8.279023 2.219692 8.921957 9.548455 44 H 5.483698 4.605619 7.994940 5.958415 5.139996 45 H 9.245806 9.484214 2.740927 10.618045 10.833722 46 H 7.274667 6.488062 2.666037 8.525537 7.850906 47 H 11.234358 11.094288 4.655296 12.600709 12.476567 48 H 9.697090 8.688948 4.628184 10.915318 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860312 2.536345 9.745381 0.000000 25 C 2.089828 7.649761 5.229721 8.000341 0.000000 26 C 8.956477 3.029917 11.059127 1.403617 9.169631 27 C 7.983334 3.768201 9.669930 1.403621 7.768683 28 C 10.003533 4.411548 12.148266 2.425143 10.004865 29 C 9.139208 4.951284 10.892460 2.426007 8.733177 30 C 10.088749 5.212542 12.075889 2.799651 9.809024 31 C 11.324103 6.617392 13.335234 4.228203 10.894900 32 H 4.797865 4.233765 4.857156 5.688929 5.924616 33 H 3.247278 3.775300 6.101355 4.631392 3.889952 34 H 2.645771 4.497631 5.139730 5.981858 4.132603 35 H 6.304825 4.871556 5.719306 4.864149 6.452136 36 H 5.961840 5.803183 4.322916 6.375285 6.415501 37 H 6.876192 4.697751 5.948895 5.370385 7.496883 38 H 3.671094 5.579700 5.075963 5.536589 3.129198 39 H 4.554386 7.206547 3.375023 7.309997 4.103270 40 H 4.637720 8.530783 2.164089 9.965474 5.932824 41 H 5.519945 9.390084 2.146725 9.746121 5.204040 42 H 1.080769 6.922604 4.803423 8.247891 3.149725 43 H 7.584456 1.081201 9.808003 2.945852 8.443432 44 H 3.135173 8.478639 5.778301 8.578918 1.081216 45 H 9.135428 2.738615 11.322611 2.164559 9.573070 46 H 7.325319 4.029017 8.748695 2.148149 7.001459 47 H 10.886382 5.076619 13.148525 3.409852 10.947176 48 H 9.441551 5.892847 11.027413 3.411071 8.806688 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134413 8.076451 7.512775 8.386296 33 H 5.731901 4.911314 6.825841 6.150570 7.008402 34 H 7.024878 6.428274 8.244715 7.741148 8.563307 35 H 6.187823 4.660822 7.125693 5.841460 6.979789 36 H 7.661151 6.340352 8.715528 7.574388 8.680368 37 H 6.510392 5.573759 7.606912 6.818025 7.743760 38 H 6.874905 5.163957 7.722065 6.239983 7.448566 39 H 8.704081 6.881617 9.575451 7.946369 9.241523 40 H 11.150005 10.190684 12.375513 11.514758 12.545687 41 H 11.133073 9.363955 12.047907 10.426410 11.729338 42 H 9.279401 8.531292 10.408386 9.745109 10.622669 43 H 2.927560 4.311154 4.259441 5.312246 5.292625 44 H 9.750884 8.196906 10.477831 9.042913 10.156027 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323279 3.300970 0.000000 34 H 9.926258 2.578024 1.778471 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520029 1.775663 37 H 9.049618 2.483865 4.905996 4.855764 1.774300 38 H 8.613760 4.033237 2.566724 3.473951 3.486975 39 H 10.381272 4.310387 4.507694 4.621281 3.491030 40 H 13.895335 4.521078 6.125989 4.662509 6.452579 41 H 12.859450 5.808582 6.569948 6.159445 5.525945 42 H 11.905844 4.726933 3.641033 2.544232 6.711961 43 H 6.626648 5.172323 4.590769 5.263119 5.934275 44 H 11.147580 6.857711 4.779916 5.184219 7.047459 45 H 4.583081 6.842651 5.943519 7.047757 6.647670 46 H 4.597639 5.563054 4.413172 5.916043 3.817478 47 H 2.673705 8.957236 7.720728 9.090637 8.141815 48 H 2.673388 8.041604 6.637256 8.267321 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821910 0.000000 39 H 3.133982 4.672328 2.394604 0.000000 40 H 4.961062 6.180684 6.006820 4.954207 0.000000 41 H 4.505247 6.274428 4.731555 2.501089 4.303193 42 H 6.195801 7.016107 4.496699 5.224844 4.234369 43 H 6.849192 5.674893 6.556675 8.261245 9.376090 44 H 7.091686 8.242646 3.647941 4.459927 6.724296 45 H 7.970165 6.712373 7.409587 9.223241 11.207162 46 H 5.513680 4.974364 4.243048 5.854093 9.416329 47 H 9.700437 8.515546 8.757587 10.637841 13.290392 48 H 7.821882 7.237583 6.324928 7.910476 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432976 7.587224 0.000000 44 H 5.409184 4.166875 9.274832 0.000000 45 H 11.589702 9.337861 2.281222 10.236686 0.000000 46 H 8.334677 7.935900 4.777598 7.401165 4.298879 47 H 13.105061 11.246648 4.716159 11.429302 2.459446 48 H 10.351897 10.136535 6.332090 8.996105 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700057598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157472006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 -0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 264 162. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001197 -0.000001624 -0.000001345 2 9 0.000000791 -0.000001219 0.000001026 3 9 -0.000000732 0.000000861 0.000002671 4 8 -0.000000544 0.000000715 0.000000421 5 7 0.000000485 -0.000000523 0.000002389 6 7 0.000000132 -0.000000122 -0.000001325 7 7 -0.000000341 0.000000112 0.000002572 8 7 0.000000125 -0.000000448 0.000003867 9 7 -0.000000859 0.000001226 -0.000003397 10 6 -0.000000053 0.000000015 0.000000763 11 6 0.000000214 -0.000000272 -0.000000665 12 6 0.000000551 -0.000000701 0.000001178 13 6 -0.000000156 0.000000268 0.000001035 14 6 -0.000000414 0.000000531 -0.000001275 15 6 0.000000493 -0.000000656 -0.000001144 16 6 0.000000222 -0.000000402 0.000001493 17 6 -0.000000887 0.000001122 0.000001391 18 6 0.000000516 -0.000000659 -0.000001805 19 6 0.000000023 -0.000000185 0.000001818 20 6 -0.000001018 0.000001324 0.000002049 21 6 0.000000703 -0.000000997 0.000003171 22 6 0.000001172 -0.000001677 -0.000001968 23 6 -0.000000372 0.000000749 0.000002189 24 6 0.000000251 -0.000000309 -0.000002197 25 6 -0.000000088 0.000000335 0.000003937 26 6 0.000000634 -0.000000740 -0.000002819 27 6 -0.000000391 0.000000600 -0.000001985 28 6 0.000000246 -0.000000452 -0.000002987 29 6 -0.000000707 0.000000958 -0.000002195 30 6 -0.000000327 0.000000525 -0.000002882 31 6 -0.000000508 0.000000921 -0.000003162 32 1 0.000000554 -0.000000750 -0.000000570 33 1 0.000000530 -0.000000784 0.000000888 34 1 0.000000924 -0.000001384 0.000001107 35 1 -0.000000726 0.000001089 -0.000001320 36 1 -0.000000579 0.000000837 -0.000000888 37 1 -0.000000221 0.000000372 -0.000002091 38 1 -0.000000574 0.000000850 0.000001336 39 1 -0.000001147 0.000001602 0.000001378 40 1 0.000000478 -0.000000691 0.000002030 41 1 -0.000001474 0.000002005 0.000002284 42 1 0.000000989 -0.000001477 0.000003134 43 1 0.000001573 -0.000002110 -0.000002247 44 1 -0.000000605 0.000000718 0.000004235 45 1 0.000001075 -0.000001442 -0.000003050 46 1 -0.000000609 0.000000959 -0.000001442 47 1 0.000000608 -0.000000743 -0.000003577 48 1 -0.000001151 0.000001669 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001464 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 0.000000035 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= 1.05D-11 DEPred=-1.63D-11 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.86D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00125 0.00267 0.00347 0.00372 0.00631 Eigenvalues --- 0.00735 0.01025 0.01225 0.01423 0.01534 Eigenvalues --- 0.01813 0.01874 0.01918 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02160 0.02167 0.02168 Eigenvalues --- 0.02179 0.02197 0.02201 0.02203 0.02222 Eigenvalues --- 0.02239 0.02245 0.02256 0.02267 0.02429 Eigenvalues --- 0.02464 0.02510 0.02745 0.02957 0.04067 Eigenvalues --- 0.04924 0.05187 0.05387 0.05605 0.05640 Eigenvalues --- 0.05686 0.05869 0.06246 0.06699 0.06751 Eigenvalues --- 0.07862 0.08421 0.08529 0.09149 0.12743 Eigenvalues --- 0.14251 0.15391 0.15784 0.15953 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16044 0.16094 0.16247 0.16353 0.17150 Eigenvalues --- 0.17585 0.19462 0.20481 0.21712 0.22140 Eigenvalues --- 0.22552 0.22800 0.23175 0.23928 0.24076 Eigenvalues --- 0.24394 0.24669 0.24963 0.24995 0.25045 Eigenvalues --- 0.25303 0.25743 0.25877 0.26450 0.27558 Eigenvalues --- 0.28148 0.28700 0.30211 0.31581 0.32116 Eigenvalues --- 0.33086 0.33634 0.34287 0.34450 0.34454 Eigenvalues --- 0.34557 0.34635 0.34887 0.35228 0.35347 Eigenvalues --- 0.35351 0.35415 0.35434 0.35509 0.35541 Eigenvalues --- 0.35584 0.35895 0.35955 0.36118 0.36290 Eigenvalues --- 0.37161 0.40767 0.41559 0.42305 0.42408 Eigenvalues --- 0.43072 0.44423 0.44833 0.45448 0.46329 Eigenvalues --- 0.46533 0.46635 0.47163 0.47425 0.47663 Eigenvalues --- 0.48987 0.49623 0.49666 0.50200 0.52118 Eigenvalues --- 0.52939 0.53834 0.56146 0.56269 0.61430 Eigenvalues --- 0.65500 0.67030 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.87514800D-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= 1.25448111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 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-0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000027 0.000004 NO Predicted change in Energy=-6.000200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632823 2.627171 2 9 0 -3.562656 -1.018485 1.751314 3 9 0 -6.953597 -0.906296 -1.480974 4 8 0 -0.769911 0.275780 -1.203428 5 7 0 -2.139027 1.986199 0.764116 6 7 0 1.556386 -1.068332 0.257609 7 7 0 -1.855439 2.696734 -0.349205 8 7 0 -3.726632 3.486167 0.631556 9 7 0 8.613791 0.927611 -1.746016 10 6 0 -1.497872 -0.216084 -0.101660 11 6 0 -0.873045 -1.582438 0.305178 12 6 0 -1.382053 0.793756 1.068240 13 6 0 -2.971756 -0.418652 -0.466333 14 6 0 -0.802268 -2.536161 -0.888733 15 6 0 0.489371 -1.405814 0.914329 16 6 0 -3.934345 -0.803629 0.467660 17 6 0 -3.417776 -0.208032 -1.772168 18 6 0 2.655987 -0.964110 1.077921 19 6 0 -5.274484 -0.974164 0.158693 20 6 0 -4.752319 -0.367973 -2.134244 21 6 0 -3.261176 2.458892 1.325356 22 6 0 2.411947 -1.233515 2.402316 23 6 0 -5.660323 -0.748648 -1.156129 24 6 0 3.943137 -0.572107 0.491547 25 6 0 -2.836315 3.584686 -0.383287 26 6 0 5.139643 -0.645004 1.221751 27 6 0 3.983035 -0.109348 -0.832996 28 6 0 6.342570 -0.258831 0.652474 29 6 0 5.180575 0.277985 -1.414129 30 6 0 6.367991 0.206199 -0.671365 31 6 0 7.605733 0.603626 -1.263656 32 1 0 -1.530984 -2.008816 1.069289 33 1 0 -0.331576 1.063811 1.198861 34 1 0 -1.765722 0.383490 2.000950 35 1 0 -0.133835 -2.135179 -1.652069 36 1 0 -1.794027 -2.674816 -1.327208 37 1 0 -0.424427 -3.511168 -0.570241 38 1 0 -0.985532 1.225413 -1.277890 39 1 0 -2.686378 0.083476 -2.517744 40 1 0 -5.988707 -1.269847 0.918432 41 1 0 -5.088748 -0.202520 -3.151993 42 1 0 -3.687303 2.036025 2.224056 43 1 0 3.095249 -1.209153 3.239872 44 1 0 -2.900755 4.328123 -1.165704 45 1 0 5.137260 -1.017344 2.241160 46 1 0 3.057599 -0.056039 -1.396320 47 1 0 7.264186 -0.319557 1.222260 48 1 0 5.204247 0.637730 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266737 6.301770 0.000000 5 N 4.998354 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332751 8.687274 3.058255 4.821077 7 N 5.869772 4.596696 6.344599 2.787308 1.350838 8 N 7.094593 4.644636 5.845496 4.734549 2.188142 9 N 9.345221 12.817350 15.677277 9.421950 11.092540 10 C 3.815775 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373430 2.395726 3.814251 12 C 3.593742 2.916476 6.358519 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952740 4.110100 6.391092 2.829680 4.997057 15 C 1.749178 4.155657 7.834842 2.983025 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751132 3.589231 18 C 2.536732 6.255233 9.944616 4.298681 5.638702 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884030 3.516316 5.730091 4.167389 1.340764 22 C 1.712524 6.013811 10.143985 5.040196 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975730 7.623856 11.078868 5.079829 6.603933 25 C 7.016569 5.125746 6.190787 3.986416 2.087559 26 C 4.702747 8.726392 12.394331 6.453848 7.753173 27 C 4.966850 8.027617 10.984758 4.782889 6.664962 28 C 6.077123 9.994900 13.481797 7.370045 8.774401 29 C 6.285554 9.388554 12.192010 5.954215 7.825555 30 C 6.759502 10.294997 13.392454 7.158043 8.808993 31 C 8.184047 11.681361 14.639029 8.382274 10.049065 32 H 2.797424 2.360848 6.092957 3.311170 4.052529 33 H 3.241534 3.883432 7.410398 2.565955 2.075255 34 H 3.293391 2.292776 6.379764 3.357273 2.058590 35 H 4.400746 4.958511 6.931708 2.533495 5.181168 36 H 4.822397 3.917751 5.456415 3.125724 5.120324 37 H 3.893449 4.631583 7.088360 3.855030 5.911126 38 H 5.145139 4.566478 6.340601 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331792 3.832825 40 H 6.972943 2.577324 2.611576 5.841839 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369102 42 H 5.780843 3.093389 5.749189 4.832938 2.128630 43 H 2.449393 6.824944 11.106638 6.073500 6.613418 44 H 7.958244 6.126445 6.627523 4.578581 3.128744 45 H 4.435290 8.713695 12.651302 6.959312 8.009200 46 H 4.893370 7.393353 10.047594 3.846705 5.986914 47 H 6.780743 10.862270 14.484374 8.413388 9.692617 48 H 7.109458 9.856502 12.292794 6.111084 8.123703 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709139 12.825174 0.000000 10 C 3.191222 2.945105 4.383109 10.308137 0.000000 11 C 2.483688 4.438990 5.825826 10.025358 1.556551 12 C 3.571963 2.419622 3.596779 10.385319 1.549793 13 C 4.631441 3.311421 4.125871 11.733495 1.531781 14 C 3.005307 5.365021 6.865247 10.069499 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501120 4.152307 4.297948 12.858976 2.570162 17 C 5.440809 3.592128 4.418188 12.085072 2.544934 18 C 1.375826 5.982594 7.793718 6.859202 4.382409 19 C 6.832235 5.042153 4.744892 14.146690 3.860733 20 C 6.783158 4.579378 4.853461 13.434364 3.840038 21 C 6.065501 2.199277 1.324123 12.360946 3.507294 22 C 2.314959 6.420927 7.943119 7.768011 4.753078 23 C 7.360825 5.196049 4.986847 14.384302 4.326838 24 C 2.448988 6.709371 8.678395 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833089 4.039380 26 C 3.734770 7.909885 9.799272 4.832232 6.781740 27 C 2.828019 6.495839 8.632010 4.832473 5.530514 28 C 4.870192 8.771891 10.743103 3.509821 7.876743 29 C 4.212128 7.515977 9.685845 3.509863 6.824100 30 C 5.063493 8.598335 10.693793 2.592089 7.897765 31 C 6.457886 9.732991 11.845817 1.163537 9.214000 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999398 2.717555 4.209044 9.418622 2.165580 34 H 4.022863 3.298845 3.917527 11.048535 2.202772 35 H 2.764395 5.292330 7.051431 9.268790 2.819094 36 H 4.039518 5.460202 6.747550 11.021595 2.763157 37 H 3.252139 6.374535 7.830171 10.137781 3.497060 38 H 3.752382 1.945246 4.033686 9.615343 1.929747 39 H 5.199067 3.496017 4.751687 11.357903 2.709196 40 H 7.576657 5.867245 5.274368 15.005367 4.724257 41 H 7.518832 5.168711 5.456832 13.820765 4.711592 42 H 6.403141 3.227062 2.154185 12.973317 3.908268 43 H 3.358842 7.255808 8.682592 7.738162 5.766176 44 H 7.142384 2.102567 2.149676 12.020192 4.873406 45 H 4.093865 8.330799 10.071793 5.636195 7.082076 46 H 2.452317 5.728189 7.917404 5.653417 4.738573 47 H 5.836968 9.733195 11.646053 3.491063 8.862118 48 H 4.845924 7.644675 9.863842 3.491079 7.148786 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560901 3.635335 1.395886 3.611305 4.890576 18 C 3.665178 4.404084 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851561 5.829179 20 C 4.740725 4.792099 2.440266 4.674959 6.151928 21 C 4.803778 2.523864 3.402084 5.991575 5.401065 22 C 3.912915 4.503779 6.154462 4.781116 2.437231 23 C 5.074314 5.062650 2.795194 5.183378 6.522070 24 C 4.924542 5.527730 6.982608 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135885 26 C 6.153967 6.680278 8.288284 6.583079 4.722115 27 C 5.200668 5.763199 6.971314 5.365785 4.115781 28 C 7.344226 7.807087 9.382640 7.655734 5.970267 29 C 6.562279 7.035358 8.236754 6.632486 5.501299 30 C 7.522331 7.964587 9.362871 7.679870 6.298507 31 C 8.895494 9.287314 10.656644 8.982946 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076979 35 H 2.163971 4.187695 3.522248 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745977 3.881371 2.131164 3.614699 4.907391 40 H 5.161762 5.049966 3.426967 5.636359 6.479506 41 H 5.623910 5.704605 3.426535 5.379790 7.007018 42 H 4.969448 2.862397 3.711555 6.238411 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419489 4.448451 4.798545 7.183227 6.978361 45 H 6.339647 6.867115 8.570011 6.883388 4.849151 46 H 4.546972 5.148467 6.111422 4.615975 3.709014 47 H 8.285556 8.718982 10.374761 8.627706 6.868253 48 H 7.027573 7.462995 8.476427 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090435 6.840394 4.147334 4.709937 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709733 1.467738 9.232387 9.085560 25 C 4.602943 4.080661 7.279564 5.198222 4.728681 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053486 7.460816 2.478564 9.350561 8.835527 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369781 8.619515 3.758544 10.646591 9.979890 30 C 10.414186 9.856196 4.267153 11.731559 11.230805 31 C 11.753776 11.065041 5.695680 13.054213 12.426721 32 H 2.755101 3.857030 4.315346 3.989171 4.830320 33 H 4.123340 4.468694 3.612841 5.446800 5.718616 34 H 2.909150 4.161201 4.713759 4.189098 5.155995 35 H 4.550842 3.809540 4.075213 5.572530 4.968492 36 H 3.362121 2.986565 5.339830 4.148939 3.837229 37 H 4.552750 4.616868 4.323529 5.521846 5.572829 38 H 3.982393 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348073 4.591104 7.109976 3.980717 5.090014 43 H 7.567352 8.279027 2.219691 8.921957 9.548457 44 H 5.483709 4.605628 7.994934 5.958427 5.140007 45 H 9.245810 9.484220 2.740926 10.618048 10.833726 46 H 7.274654 6.488054 2.666037 8.525527 7.850901 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697078 8.688942 4.628184 10.915310 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711898 8.835110 0.000000 24 C 7.860300 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229731 8.000326 0.000000 26 C 8.956487 3.029918 11.059129 1.403616 9.169641 27 C 7.983291 3.768198 9.669926 1.403621 7.768632 28 C 10.003536 4.411548 12.148268 2.425143 10.004866 29 C 9.139163 4.951281 10.892457 2.426007 8.733123 30 C 10.088726 5.212540 12.075888 2.799651 9.808997 31 C 11.324077 6.617390 13.335234 4.228203 10.894868 32 H 4.797869 4.233764 4.857155 5.688929 5.924620 33 H 3.247277 3.775305 6.101355 4.631381 3.889951 34 H 2.645771 4.497635 5.139728 5.981850 4.132604 35 H 6.304825 4.871554 5.719310 4.864153 6.452136 36 H 5.961843 5.803181 4.322920 6.375288 6.415505 37 H 6.876194 4.697746 5.948898 5.370390 7.496886 38 H 3.671092 5.579705 5.075965 5.536583 3.129198 39 H 4.554384 7.206551 3.375023 7.309999 4.103273 40 H 4.637726 8.530781 2.164090 9.965470 5.932835 41 H 5.519944 9.390087 2.146725 9.746123 5.204048 42 H 1.080769 6.922609 4.803422 8.247881 3.149725 43 H 7.584463 1.081201 9.808004 2.945850 8.443437 44 H 3.135173 8.478643 5.778314 8.578904 1.081216 45 H 9.135461 2.738619 11.322613 2.164558 9.573103 46 H 7.325252 4.029014 8.748690 2.148149 7.001381 47 H 10.886398 5.076620 13.148528 3.409852 10.947192 48 H 9.441486 5.892843 11.027408 3.411071 8.806610 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386297 33 H 5.731911 4.911274 6.825844 6.150532 7.008384 34 H 7.024886 6.428246 8.244718 7.741120 8.563294 35 H 6.187813 4.660846 7.125687 5.841483 6.979797 36 H 7.661143 6.340372 8.715523 7.574408 8.680375 37 H 6.510378 5.573791 7.606904 6.818055 7.743771 38 H 6.874913 5.163929 7.722069 6.239956 7.448555 39 H 8.704086 6.881615 9.575456 7.946367 9.241525 40 H 11.150005 10.190677 12.375512 11.514751 12.545683 41 H 11.133077 9.363956 12.047912 10.426411 11.729341 42 H 9.279413 8.531252 10.408390 9.745068 10.622649 43 H 2.927563 4.311147 4.259441 5.312240 5.292621 44 H 9.750894 8.196853 10.477832 9.042855 10.155998 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323259 3.300970 0.000000 34 H 9.926243 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289574 4.727716 0.000000 36 H 9.955286 2.501188 4.743113 4.520030 1.775663 37 H 9.049632 2.483866 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310386 4.507694 4.621279 3.491032 40 H 13.895331 4.521076 6.125989 4.662507 6.452581 41 H 12.859454 5.808581 6.569948 6.159443 5.525949 42 H 11.905821 4.726937 3.641034 2.544233 6.711962 43 H 6.626644 5.172323 4.590776 5.263125 5.934273 44 H 11.147546 6.857715 4.779915 5.184220 7.047459 45 H 4.583082 6.842644 5.943548 7.047780 6.647648 46 H 4.597639 5.563061 4.413109 5.916000 3.817523 47 H 2.673705 8.957232 7.720742 9.090648 8.141803 48 H 2.673388 8.041610 6.637203 8.267283 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133982 4.672329 2.394606 0.000000 40 H 4.961066 6.180686 6.006822 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195804 7.016111 4.496697 5.224841 4.234372 43 H 6.849190 5.674889 6.556681 8.261250 9.376088 44 H 7.091691 8.242649 3.647941 4.459932 6.724309 45 H 7.970145 6.712340 7.409605 9.223247 11.207164 46 H 5.513714 4.974418 4.243000 5.854087 9.416319 47 H 9.700425 8.515528 8.757598 10.637847 13.290393 48 H 7.821912 7.237628 6.324889 7.910471 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409194 4.166875 9.274837 0.000000 45 H 11.589706 9.337894 2.281233 10.236720 0.000000 46 H 8.334675 7.935840 4.777590 7.401084 4.298879 47 H 13.105067 11.246665 4.716161 11.429319 2.459447 48 H 10.351898 10.136476 6.332081 8.996021 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700305306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157719883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001277 -0.000001922 -0.000001403 2 9 0.000000838 -0.000001206 0.000001033 3 9 -0.000000620 0.000000891 0.000002712 4 8 -0.000000537 0.000000774 0.000000616 5 7 0.000000280 -0.000000641 0.000002328 6 7 0.000000099 -0.000000236 -0.000001406 7 7 0.000000153 0.000000376 0.000002773 8 7 0.000000430 -0.000000430 0.000004360 9 7 -0.000000808 0.000001237 -0.000003424 10 6 -0.000000036 0.000000028 0.000000577 11 6 0.000000117 -0.000000141 -0.000000584 12 6 0.000000484 -0.000000716 0.000001178 13 6 -0.000000254 0.000000260 0.000001137 14 6 -0.000000364 0.000000519 -0.000001334 15 6 0.000000486 -0.000000466 -0.000001120 16 6 0.000000176 -0.000000366 0.000001293 17 6 -0.000000843 0.000001124 0.000001505 18 6 0.000000445 -0.000000833 -0.000001920 19 6 0.000000235 -0.000000178 0.000001978 20 6 -0.000000945 0.000001350 0.000002025 21 6 0.000000463 -0.000000897 0.000003075 22 6 0.000001133 -0.000001410 -0.000001833 23 6 -0.000000644 0.000000675 0.000002098 24 6 0.000000315 -0.000000289 -0.000002150 25 6 -0.000000527 -0.000000047 0.000003533 26 6 0.000000665 -0.000000750 -0.000002759 27 6 -0.000000381 0.000000617 -0.000002093 28 6 0.000000303 -0.000000390 -0.000003030 29 6 -0.000000655 0.000000949 -0.000002191 30 6 -0.000000282 0.000000538 -0.000002918 31 6 -0.000000673 0.000000857 -0.000003061 32 1 0.000000577 -0.000000746 -0.000000601 33 1 0.000000545 -0.000000800 0.000000883 34 1 0.000000945 -0.000001348 0.000001081 35 1 -0.000000740 0.000001064 -0.000001309 36 1 -0.000000556 0.000000851 -0.000000860 37 1 -0.000000228 0.000000376 -0.000002071 38 1 -0.000000585 0.000000823 0.000001284 39 1 -0.000001165 0.000001606 0.000001358 40 1 0.000000431 -0.000000692 0.000001994 41 1 -0.000001491 0.000002006 0.000002255 42 1 0.000001063 -0.000001464 0.000003046 43 1 0.000001549 -0.000002094 -0.000002203 44 1 -0.000000552 0.000000721 0.000004232 45 1 0.000001073 -0.000001406 -0.000003065 46 1 -0.000000633 0.000000919 -0.000001426 47 1 0.000000590 -0.000000732 -0.000003582 48 1 -0.000001151 0.000001640 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004360 RMS 0.000001465 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 0.000000042 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= -2.82D-11 DEPred=-6.00D-12 R= 4.70D+00 Trust test= 4.70D+00 RLast= 7.94D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00123 0.00240 0.00354 0.00369 0.00639 Eigenvalues --- 0.00728 0.01034 0.01269 0.01421 0.01533 Eigenvalues --- 0.01812 0.01874 0.01920 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02166 0.02168 Eigenvalues --- 0.02181 0.02197 0.02202 0.02204 0.02223 Eigenvalues --- 0.02238 0.02245 0.02256 0.02267 0.02430 Eigenvalues --- 0.02483 0.02515 0.02736 0.02954 0.04069 Eigenvalues --- 0.04926 0.05182 0.05396 0.05615 0.05643 Eigenvalues --- 0.05684 0.05892 0.06267 0.06703 0.06745 Eigenvalues --- 0.07859 0.08440 0.08558 0.09156 0.12749 Eigenvalues --- 0.14496 0.15433 0.15774 0.15948 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16049 0.16096 0.16237 0.16361 0.17183 Eigenvalues --- 0.17652 0.19421 0.20505 0.21806 0.22144 Eigenvalues --- 0.22584 0.22799 0.23229 0.23934 0.24095 Eigenvalues --- 0.24468 0.24663 0.24960 0.24995 0.25047 Eigenvalues --- 0.25309 0.25736 0.25882 0.26485 0.27557 Eigenvalues --- 0.28137 0.28682 0.30205 0.31760 0.32171 Eigenvalues --- 0.33126 0.33696 0.34273 0.34452 0.34465 Eigenvalues --- 0.34583 0.34642 0.34884 0.35266 0.35347 Eigenvalues --- 0.35351 0.35412 0.35440 0.35509 0.35555 Eigenvalues --- 0.35587 0.35900 0.35954 0.36175 0.36303 Eigenvalues --- 0.37137 0.40843 0.41557 0.42324 0.42463 Eigenvalues --- 0.43086 0.44553 0.44861 0.45435 0.46330 Eigenvalues --- 0.46533 0.46731 0.47272 0.47435 0.47677 Eigenvalues --- 0.49015 0.49624 0.49676 0.50860 0.52137 Eigenvalues --- 0.52918 0.53825 0.55922 0.56292 0.61518 Eigenvalues --- 0.65516 0.67014 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.15954482D-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= 1.22825646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10232 A80 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12653 0.00000 0.00000 0.00001 0.00001 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00001 0.00001 3.12623 D5 -2.85315 0.00000 0.00000 -0.00001 -0.00001 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00001 -0.00001 -0.76858 D7 1.34122 -0.00000 0.00000 -0.00001 -0.00001 1.34121 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 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-0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00001 -0.00001 -0.93668 D31 1.22115 -0.00000 0.00000 -0.00001 -0.00001 1.22114 D32 -3.01194 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.00733 -0.00000 0.00000 -0.00001 -0.00001 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00001 -0.00001 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00001 -0.00001 1.20058 D36 1.16878 0.00000 0.00000 -0.00001 -0.00001 1.16878 D37 -2.95658 0.00000 0.00000 -0.00001 -0.00001 -2.95659 D38 -0.90648 0.00000 0.00000 -0.00001 -0.00001 -0.90649 D39 1.23626 0.00000 0.00000 0.00001 0.00001 1.23626 D40 -0.84485 0.00000 0.00000 0.00001 0.00001 -0.84484 D41 -2.95512 0.00000 0.00000 0.00001 0.00001 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98972 D43 1.21236 -0.00000 0.00000 0.00001 0.00001 1.21236 D44 -0.89792 -0.00000 0.00000 0.00000 0.00000 -0.89791 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 0.00001 0.00001 -2.96720 D47 1.20570 -0.00000 0.00000 0.00001 0.00001 1.20571 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 -0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12178 0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00003 -0.00003 1.87910 D64 -1.25138 -0.00000 0.00000 -0.00003 -0.00003 -1.25141 D65 -2.23767 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-0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96780 -0.00000 0.00000 -0.00007 -0.00007 -2.96787 D90 0.17583 -0.00000 0.00000 -0.00007 -0.00007 0.17576 D91 0.18834 -0.00000 0.00000 -0.00007 -0.00007 0.18827 D92 -2.95122 -0.00000 0.00000 -0.00007 -0.00007 -2.95129 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.152995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632783 2.627171 2 9 0 -3.562663 -1.018512 1.751297 3 9 0 -6.953581 -0.906301 -1.481014 4 8 0 -0.769906 0.275823 -1.203401 5 7 0 -2.139057 1.986195 0.764159 6 7 0 1.556395 -1.068327 0.257604 7 7 0 -1.855470 2.696751 -0.349148 8 7 0 -3.726690 3.486134 0.631603 9 7 0 8.613818 0.927521 -1.746050 10 6 0 -1.497874 -0.216066 -0.101648 11 6 0 -0.873038 -1.582422 0.305172 12 6 0 -1.382071 0.793756 1.068269 13 6 0 -2.971752 -0.418639 -0.466336 14 6 0 -0.802255 -2.536128 -0.888753 15 6 0 0.489377 -1.405797 0.914324 16 6 0 -3.934345 -0.803639 0.467644 17 6 0 -3.417765 -0.208002 -1.772170 18 6 0 2.655994 -0.964093 1.077918 19 6 0 -5.274480 -0.974181 0.158664 20 6 0 -4.752304 -0.367948 -2.134259 21 6 0 -3.261223 2.458857 1.325393 22 6 0 2.411947 -1.233476 2.402316 23 6 0 -5.660312 -0.748648 -1.156156 24 6 0 3.943147 -0.572107 0.491541 25 6 0 -2.836364 3.584682 -0.383230 26 6 0 5.139640 -0.644918 1.221775 27 6 0 3.983063 -0.109454 -0.833039 28 6 0 6.342571 -0.258767 0.652491 29 6 0 5.180607 0.277855 -1.414179 30 6 0 6.368010 0.206154 -0.671386 31 6 0 7.605756 0.603556 -1.263684 32 1 0 -1.530974 -2.008814 1.069276 33 1 0 -0.331597 1.063821 1.198898 34 1 0 -1.765739 0.383472 2.000972 35 1 0 -0.133825 -2.135132 -1.652084 36 1 0 -1.794013 -2.674784 -1.327228 37 1 0 -0.424406 -3.511137 -0.570274 38 1 0 -0.985537 1.225454 -1.277852 39 1 0 -2.686365 0.083525 -2.517737 40 1 0 -5.988707 -1.269883 0.918393 41 1 0 -5.088727 -0.202481 -3.152008 42 1 0 -3.687350 2.035969 2.224082 43 1 0 3.095245 -1.209108 3.239876 44 1 0 -2.900810 4.328130 -1.165637 45 1 0 5.137245 -1.017169 2.241216 46 1 0 3.057637 -0.056210 -1.396385 47 1 0 7.264176 -0.319426 1.222301 48 1 0 5.204293 0.637517 -2.437918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686017 0.000000 4 O 4.545593 4.266735 6.301772 0.000000 5 N 4.998323 3.468337 6.048717 2.944697 0.000000 6 N 2.562171 5.332763 8.687275 3.058260 4.821107 7 N 5.869740 4.596689 6.344592 2.787309 1.350838 8 N 7.094564 4.644616 5.845465 4.734544 2.188142 9 N 9.345223 12.817377 15.677278 9.421966 11.092622 10 C 3.815759 2.888023 5.669552 1.409166 2.451671 11 C 2.840275 3.105375 6.373430 2.395726 3.814250 12 C 3.593714 2.916474 6.358519 2.409042 1.444791 13 C 4.998391 2.372112 4.137916 2.423565 2.826787 14 C 3.952753 4.110094 6.391082 2.829685 4.997055 15 C 1.749179 4.155663 7.834843 2.983017 4.293812 16 C 5.235030 1.353545 3.594940 3.737821 3.330789 17 C 6.233266 3.618389 3.615853 2.751134 3.589228 18 C 2.536732 6.255245 9.944617 4.298674 5.638720 19 C 6.554760 2.338538 2.347879 4.869180 4.354460 20 C 7.394404 4.115340 2.358427 4.140100 4.557617 21 C 5.884002 3.516299 5.730072 4.167385 1.340765 22 C 1.712524 6.013817 10.143984 5.040175 5.810463 23 C 7.505983 3.595309 1.342733 4.996783 4.854504 24 C 3.975730 7.623873 11.078869 5.079831 6.603971 25 C 7.016538 5.125731 6.190762 3.986412 2.087559 26 C 4.702747 8.726399 12.394329 6.453834 7.753167 27 C 4.966853 8.027649 10.984763 4.782920 6.665069 28 C 6.077124 9.994911 13.481795 7.370037 8.774414 29 C 6.285557 9.388587 12.192015 5.954245 7.825667 30 C 6.759504 10.295021 13.392455 7.158054 8.809059 31 C 8.184049 11.681387 14.639031 8.382289 10.049141 32 H 2.797428 2.360849 6.092962 3.311170 4.052525 33 H 3.241501 3.883432 7.410397 2.565949 2.075255 34 H 3.293365 2.292778 6.379769 3.357272 2.058591 35 H 4.400757 4.958505 6.931693 2.533499 5.181170 36 H 4.822407 3.917739 5.456403 3.125734 5.120321 37 H 3.893473 4.631579 7.088353 3.855033 5.911124 38 H 5.145112 4.566476 6.340600 0.976647 2.465591 39 H 6.426987 4.495223 4.501521 2.331796 3.832824 40 H 6.972948 2.577325 2.611575 5.841840 5.044366 41 H 8.347109 5.199728 2.601012 4.762148 5.369098 42 H 5.780817 3.093368 5.749170 4.832932 2.128630 43 H 2.449391 6.824949 11.106638 6.073477 6.613400 44 H 7.958213 6.126429 6.627495 4.578577 3.128744 45 H 4.435289 8.713692 12.651299 6.959285 8.009149 46 H 4.893374 7.393396 10.047602 3.846762 5.987069 47 H 6.780742 10.862274 14.484370 8.413372 9.692604 48 H 7.109463 9.856544 12.292801 6.111130 8.123855 6 7 8 9 10 6 N 0.000000 7 N 5.117108 0.000000 8 N 6.985269 2.255318 0.000000 9 N 7.602976 10.709225 12.825282 0.000000 10 C 3.191233 2.945104 4.383100 10.308159 0.000000 11 C 2.483687 4.438990 5.825817 10.025356 1.556551 12 C 3.571991 2.419621 3.596778 10.385378 1.549793 13 C 4.631447 3.311416 4.125852 11.733510 1.531780 14 C 3.005296 5.365022 6.865234 10.069471 2.546784 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501128 4.152301 4.297925 12.858995 2.570162 17 C 5.440810 3.592123 4.418167 12.085076 2.544934 18 C 1.375826 5.982609 7.793739 6.859203 4.382412 19 C 6.832241 5.042147 4.744864 14.146703 3.860733 20 C 6.783157 4.579372 4.853434 13.434364 3.840038 21 C 6.065530 2.199278 1.324123 12.361041 3.507287 22 C 2.314959 6.420910 7.943111 7.768015 4.753069 23 C 7.360828 5.196043 4.986818 14.384307 4.326838 24 C 2.448988 6.709408 8.678441 5.391740 5.484829 25 C 6.430980 1.323532 1.353617 11.833193 4.039373 26 C 3.734775 7.909875 9.799270 4.832232 6.781737 27 C 2.828012 6.495953 8.632133 4.832473 5.530548 28 C 4.870195 8.771901 10.743125 3.509820 7.876745 29 C 4.212122 7.516098 9.685981 3.509863 6.824134 30 C 5.063493 8.598403 10.693877 2.592089 7.897784 31 C 6.457885 9.733070 11.845915 1.163537 9.214021 32 H 3.327939 4.925400 5.933564 10.930001 2.141519 33 H 2.999435 2.717553 4.209047 9.418692 2.165579 34 H 4.022888 3.298845 3.917526 11.048591 2.202773 35 H 2.764385 5.292334 7.051421 9.268760 2.819095 36 H 4.039509 5.460203 6.747531 11.021567 2.763158 37 H 3.252118 6.374536 7.830158 10.137732 3.497060 38 H 3.752397 1.945248 4.033684 9.615383 1.929747 39 H 5.199067 3.496014 4.751670 11.357903 2.709197 40 H 7.576664 5.867238 5.274340 15.005384 4.724256 41 H 7.518829 5.168706 5.456807 13.820758 4.711592 42 H 6.403168 3.227062 2.154186 12.973409 3.908259 43 H 3.358843 7.255784 8.682579 7.738171 5.766165 44 H 7.142412 2.102567 2.149676 12.020302 4.873399 45 H 4.093876 8.330742 10.071739 5.636193 7.082061 46 H 2.452302 5.728361 7.917577 5.653418 4.738626 47 H 5.836973 9.733177 11.646044 3.491063 8.862113 48 H 4.845916 7.644846 9.864027 3.491080 7.148832 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162990 3.070265 1.395395 3.827704 4.486806 17 C 3.560901 3.635335 1.395886 3.611301 4.890574 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851552 5.829181 20 C 4.740725 4.792099 2.440266 4.674952 6.151926 21 C 4.803772 2.523863 3.402069 5.991565 5.401067 22 C 3.912915 4.503768 6.154457 4.781122 2.437231 23 C 5.074313 5.062650 2.795195 5.183369 6.522071 24 C 4.924541 5.527762 6.982615 5.318028 3.578032 25 C 5.570235 3.465702 4.006473 6.469735 6.135885 26 C 6.153972 6.680274 8.288281 6.583093 4.722120 27 C 5.200661 5.763283 6.971336 5.365735 4.115778 28 C 7.344229 7.807098 9.382641 7.655739 5.970269 29 C 6.562272 7.035443 8.236776 6.632436 5.501296 30 C 7.522330 7.964637 9.362883 7.679847 6.298507 31 C 8.895491 9.287369 10.656657 8.982919 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745431 1.088792 2.861024 4.219345 3.076984 35 H 2.163972 4.187700 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704683 4.007906 1.093087 2.733402 38 H 3.225336 2.418240 2.703082 3.786092 3.728872 39 H 3.745978 3.881372 2.131165 3.614698 4.907388 40 H 5.161762 5.049966 3.426967 5.636350 6.479510 41 H 5.623909 5.704605 3.426535 5.379784 7.007015 42 H 4.969439 2.862395 3.711540 6.238396 5.568327 43 H 4.949659 5.364112 7.153272 5.830700 3.498204 44 H 6.419483 4.448450 4.798528 7.183219 6.978360 45 H 6.339660 6.867077 8.570001 6.883429 4.849161 46 H 4.546958 5.148590 6.111455 4.615891 3.709006 47 H 8.285562 8.718973 10.374756 8.627724 6.868257 48 H 7.027562 7.463106 8.476457 6.967823 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751683 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096687 2.428515 0.000000 21 C 3.439871 4.090421 6.840416 4.147314 4.709920 22 C 6.648545 7.243167 1.373374 8.011390 8.523857 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232395 9.085558 25 C 4.602925 4.080641 7.279582 5.198201 4.728659 26 C 9.106652 9.076551 2.508200 10.473419 10.449413 27 C 8.053510 7.460826 2.478564 9.350579 8.835532 28 C 10.293010 10.057122 3.777476 11.649530 11.440023 29 C 9.369805 8.619525 3.758545 10.646609 9.979894 30 C 10.414202 9.856198 4.267154 11.731570 11.230804 31 C 11.753793 11.065044 5.695681 13.054226 12.426720 32 H 2.755104 3.857035 4.315347 3.989175 4.830325 33 H 4.123340 4.468692 3.612863 5.446800 5.718614 34 H 2.909155 4.161205 4.713776 4.189103 5.156000 35 H 4.550832 3.809529 4.075210 5.572517 4.968478 36 H 3.362108 2.986563 5.339827 4.148925 3.837223 37 H 4.552745 4.616866 4.323521 5.521839 5.572825 38 H 3.982392 2.866160 4.858448 5.029612 4.178623 39 H 3.355147 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857371 3.404493 1.084607 42 H 3.348053 4.591091 7.109998 3.980695 5.089998 43 H 7.567352 8.279017 2.219692 8.921959 9.548450 44 H 5.483690 4.605607 7.994951 5.958405 5.139981 45 H 9.245805 9.484209 2.740928 10.618045 10.833718 46 H 7.274687 6.488072 2.666036 8.525551 7.850912 47 H 11.234360 11.094284 4.655297 12.600711 12.476563 48 H 9.697110 8.688959 4.628185 10.915333 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854046 0.000000 23 C 4.711879 8.835109 0.000000 24 C 7.860344 2.536345 9.745384 0.000000 25 C 2.089828 7.649751 5.229708 8.000369 0.000000 26 C 8.956487 3.029916 11.059127 1.403617 9.169635 27 C 7.983403 3.768203 9.669936 1.403621 7.768755 28 C 10.003556 4.411548 12.148267 2.425144 10.004882 29 C 9.139285 4.951287 10.892466 2.426008 8.733258 30 C 10.088802 5.212544 12.075893 2.799651 9.809077 31 C 11.324165 6.617394 13.335239 4.228204 10.894962 32 H 4.797858 4.233766 4.857160 5.688929 5.924611 33 H 3.247281 3.775292 6.101355 4.631421 3.889952 34 H 2.645771 4.497628 5.139733 5.981880 4.132603 35 H 6.304818 4.871561 5.719296 4.864142 6.452131 36 H 5.961827 5.803186 4.322909 6.375279 6.415493 37 H 6.876184 4.697758 5.948892 5.370369 7.496878 38 H 3.671091 5.579684 5.075964 5.536597 3.129196 39 H 4.554373 7.206539 3.375023 7.309996 4.103258 40 H 4.637706 8.530788 2.164089 9.965481 5.932814 41 H 5.519929 9.390078 2.146725 9.746118 5.204025 42 H 1.080769 6.922605 4.803403 8.247924 3.149725 43 H 7.584451 1.081201 9.808002 2.945854 8.443419 44 H 3.135173 8.478628 5.778288 8.578945 1.081216 45 H 9.135412 2.738611 11.322610 2.164559 9.573046 46 H 7.325410 4.029020 8.748704 2.148148 7.001560 47 H 10.886391 5.076618 13.148524 3.409852 10.947178 48 H 9.441650 5.892850 11.027421 3.411072 8.806799 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810328 6.134409 8.076453 7.512771 8.386294 33 H 5.731907 4.911378 6.825857 6.150635 7.008445 34 H 7.024884 6.428321 8.244729 7.741197 8.563341 35 H 6.187830 4.660791 7.125694 5.841429 6.979774 36 H 7.661157 6.340327 8.715528 7.574362 8.680354 37 H 6.510397 5.573713 7.606907 6.817977 7.743732 38 H 6.874898 5.163993 7.722066 6.240021 7.448586 39 H 8.704076 6.881622 9.575447 7.946373 9.241523 40 H 11.150010 10.190697 12.375519 11.514771 12.545698 41 H 11.133069 9.363954 12.047902 10.426408 11.729334 42 H 9.279414 8.531358 10.408411 9.745182 10.622722 43 H 2.927557 4.311160 4.259441 5.312253 5.292629 44 H 9.750886 8.196980 10.477848 9.042997 10.156082 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149167 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323325 3.300969 0.000000 34 H 9.926296 2.578023 1.778471 0.000000 35 H 8.219026 3.061664 4.289583 4.727719 0.000000 36 H 9.955261 2.501187 4.743116 4.520027 1.775663 37 H 9.049587 2.483866 4.905999 4.855765 1.774300 38 H 8.613785 4.033237 2.566720 3.473951 3.486976 39 H 10.381273 4.310391 4.507692 4.621282 3.491025 40 H 13.895347 4.521080 6.125989 4.662512 6.452569 41 H 12.859446 5.808586 6.569946 6.159447 5.525935 42 H 11.905905 4.726923 3.641037 2.544232 6.711951 43 H 6.626653 5.172324 4.590757 5.263113 5.934281 44 H 11.147645 6.857707 4.779915 5.184219 7.047453 45 H 4.583081 6.842657 5.943500 7.047745 6.647692 46 H 4.597639 5.563048 4.413262 5.916106 3.817425 47 H 2.673705 8.957238 7.720732 9.090641 8.141824 48 H 2.673388 8.041598 6.637338 8.267384 6.066352 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821911 0.000000 39 H 3.133987 4.672329 2.394605 0.000000 40 H 4.961050 6.180679 6.006821 4.954207 0.000000 41 H 4.505246 6.274427 4.731556 2.501088 4.303193 42 H 6.195783 7.016096 4.496695 5.224831 4.234350 43 H 6.849196 5.674903 6.556656 8.261236 9.376095 44 H 7.091680 8.242641 3.647939 4.459914 6.724287 45 H 7.970183 6.712400 7.409566 9.223234 11.207164 46 H 5.513640 4.974294 4.243109 5.854102 9.416344 47 H 9.700443 8.515553 8.757579 10.637834 13.290396 48 H 7.821845 7.237519 6.324984 7.910484 11.840027 41 42 43 44 45 41 H 0.000000 42 H 5.989729 0.000000 43 H 10.432970 7.587223 0.000000 44 H 5.409167 4.166875 9.274817 0.000000 45 H 11.589697 9.337849 2.281212 10.236660 0.000000 46 H 8.334678 7.935985 4.777605 7.401268 4.298879 47 H 13.105055 11.246661 4.716157 11.429303 2.459445 48 H 10.351897 10.136628 6.332097 8.996222 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699852510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157266290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001083 -0.000001601 -0.000001517 2 9 0.000000697 -0.000001216 0.000000956 3 9 -0.000000849 0.000000848 0.000002653 4 8 -0.000000546 0.000000587 0.000000219 5 7 0.000000401 -0.000000591 0.000002537 6 7 0.000000216 -0.000000064 -0.000001228 7 7 -0.000000375 0.000000035 0.000002502 8 7 0.000000314 -0.000000327 0.000003632 9 7 -0.000000901 0.000001232 -0.000003388 10 6 0.000000023 -0.000000131 0.000000931 11 6 0.000000209 -0.000000150 -0.000000707 12 6 0.000000686 -0.000000572 0.000001179 13 6 -0.000000142 0.000000287 0.000000794 14 6 -0.000000432 0.000000419 -0.000001236 15 6 0.000000517 -0.000000746 -0.000000946 16 6 0.000000205 -0.000000478 0.000001731 17 6 -0.000000848 0.000001127 0.000001411 18 6 0.000000348 -0.000000647 -0.000001881 19 6 0.000000023 -0.000000170 0.000001836 20 6 -0.000001142 0.000001288 0.000002060 21 6 0.000000888 -0.000001102 0.000003120 22 6 0.000001267 -0.000001732 -0.000001908 23 6 -0.000000151 0.000000803 0.000002133 24 6 0.000000288 -0.000000302 -0.000002214 25 6 -0.000000391 0.000000538 0.000004160 26 6 0.000000777 -0.000000724 -0.000002833 27 6 -0.000000415 0.000000656 -0.000002110 28 6 0.000000161 -0.000000515 -0.000002941 29 6 -0.000000706 0.000000949 -0.000002095 30 6 -0.000000311 0.000000547 -0.000002941 31 6 -0.000000507 0.000000915 -0.000003151 32 1 0.000000575 -0.000000739 -0.000000564 33 1 0.000000508 -0.000000760 0.000000927 34 1 0.000000863 -0.000001415 0.000001066 35 1 -0.000000698 0.000001132 -0.000001334 36 1 -0.000000582 0.000000838 -0.000000888 37 1 -0.000000231 0.000000393 -0.000002104 38 1 -0.000000612 0.000000901 0.000001349 39 1 -0.000001104 0.000001606 0.000001407 40 1 0.000000484 -0.000000692 0.000002053 41 1 -0.000001475 0.000002003 0.000002281 42 1 0.000000923 -0.000001441 0.000003152 43 1 0.000001627 -0.000002102 -0.000002266 44 1 -0.000000581 0.000000680 0.000004246 45 1 0.000001058 -0.000001473 -0.000003030 46 1 -0.000000580 0.000000974 -0.000001435 47 1 0.000000616 -0.000000754 -0.000003563 48 1 -0.000001176 0.000001691 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000084 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= 6.78D-11 DEPred=-2.15D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00272 0.00334 0.00373 0.00633 Eigenvalues --- 0.00728 0.01030 0.01235 0.01428 0.01533 Eigenvalues --- 0.01813 0.01881 0.01916 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02167 0.02169 Eigenvalues --- 0.02180 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02240 0.02245 0.02256 0.02268 0.02429 Eigenvalues --- 0.02480 0.02513 0.02737 0.03017 0.04062 Eigenvalues --- 0.04923 0.05140 0.05385 0.05615 0.05639 Eigenvalues --- 0.05683 0.05885 0.06242 0.06699 0.06758 Eigenvalues --- 0.07866 0.08457 0.08513 0.09144 0.12738 Eigenvalues --- 0.14250 0.15356 0.15721 0.15948 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16053 0.16098 0.16212 0.16349 0.17178 Eigenvalues --- 0.17638 0.19472 0.20511 0.21660 0.22140 Eigenvalues --- 0.22539 0.22795 0.23175 0.23949 0.24079 Eigenvalues --- 0.24423 0.24654 0.24967 0.24998 0.25045 Eigenvalues --- 0.25305 0.25739 0.25858 0.26518 0.27528 Eigenvalues --- 0.28124 0.28683 0.30210 0.31724 0.32113 Eigenvalues --- 0.33143 0.33677 0.34268 0.34452 0.34454 Eigenvalues --- 0.34542 0.34646 0.34887 0.35180 0.35345 Eigenvalues --- 0.35353 0.35411 0.35439 0.35507 0.35547 Eigenvalues --- 0.35584 0.35895 0.35953 0.36146 0.36300 Eigenvalues --- 0.37077 0.40761 0.41558 0.42319 0.42364 Eigenvalues --- 0.43070 0.44467 0.44847 0.45410 0.46310 Eigenvalues --- 0.46532 0.46549 0.47240 0.47429 0.47665 Eigenvalues --- 0.48998 0.49606 0.49675 0.50080 0.52117 Eigenvalues --- 0.52881 0.53759 0.55787 0.56268 0.61396 Eigenvalues --- 0.65256 0.67018 1.26098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.09911572D-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: 0.37758 0.62242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 -0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 -0.00000 0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 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2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.732409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627169 2 9 0 -3.562657 -1.018496 1.751308 3 9 0 -6.953594 -0.906294 -1.480983 4 8 0 -0.769910 0.275791 -1.203422 5 7 0 -2.139034 1.986197 0.764128 6 7 0 1.556388 -1.068331 0.257607 7 7 0 -1.855447 2.696738 -0.349189 8 7 0 -3.726643 3.486161 0.631573 9 7 0 8.613797 0.927590 -1.746024 10 6 0 -1.497873 -0.216080 -0.101658 11 6 0 -0.873043 -1.582435 0.305174 12 6 0 -1.382058 0.793754 1.068247 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802264 -2.536152 -0.888741 15 6 0 0.489372 -1.405811 0.914326 16 6 0 -3.934345 -0.803632 0.467655 17 6 0 -3.417774 -0.208022 -1.772168 18 6 0 2.655989 -0.964107 1.077920 19 6 0 -5.274483 -0.974168 0.158686 20 6 0 -4.752317 -0.367963 -2.134247 21 6 0 -3.261186 2.458884 1.325369 22 6 0 2.411947 -1.233509 2.402315 23 6 0 -5.660322 -0.748646 -1.156135 24 6 0 3.943139 -0.572107 0.491545 25 6 0 -2.836327 3.584685 -0.383270 26 6 0 5.139640 -0.644970 1.221762 27 6 0 3.983044 -0.109386 -0.833011 28 6 0 6.342568 -0.258803 0.652482 29 6 0 5.180585 0.277940 -1.414146 30 6 0 6.367996 0.206188 -0.671370 31 6 0 7.605739 0.603609 -1.263663 32 1 0 -1.530981 -2.008817 1.069282 33 1 0 -0.331581 1.063812 1.198871 34 1 0 -1.765727 0.383483 2.000955 35 1 0 -0.133831 -2.135166 -1.652075 36 1 0 -1.794023 -2.674806 -1.327217 37 1 0 -0.424422 -3.511160 -0.570254 38 1 0 -0.985533 1.225424 -1.277880 39 1 0 -2.686376 0.083492 -2.517742 40 1 0 -5.988707 -1.269857 0.918422 41 1 0 -5.088745 -0.202505 -3.151996 42 1 0 -3.687311 2.036013 2.224067 43 1 0 3.095248 -1.209148 3.239872 44 1 0 -2.900769 4.328125 -1.165685 45 1 0 5.137253 -1.017278 2.241182 46 1 0 3.057612 -0.056103 -1.396344 47 1 0 7.264180 -0.319503 1.222278 48 1 0 5.204262 0.637656 -2.437866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998348 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058257 4.821084 7 N 5.869766 4.596696 6.344596 2.787308 1.350838 8 N 7.094588 4.644634 5.845491 4.734549 2.188142 9 N 9.345222 12.817356 15.677278 9.421954 11.092560 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593738 2.916476 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255235 9.944617 4.298680 5.638706 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557620 21 C 5.884025 3.516316 5.730088 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040192 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623860 11.078869 5.079830 6.603942 25 C 7.016564 5.125744 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453844 7.753165 27 C 4.966851 8.027626 10.984761 4.782900 6.664995 28 C 6.077123 9.994900 13.481797 7.370042 8.774398 29 C 6.285555 9.388563 12.192013 5.954225 7.825588 30 C 6.759503 10.295003 13.392455 7.158046 8.809009 31 C 8.184047 11.681367 14.639030 8.382278 10.049083 32 H 2.797425 2.360848 6.092958 3.311170 4.052529 33 H 3.241528 3.883432 7.410398 2.565954 2.075255 34 H 3.293387 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931707 2.533496 5.181169 36 H 4.822399 3.917748 5.456414 3.125725 5.120323 37 H 3.893454 4.631581 7.088359 3.855031 5.911125 38 H 5.145134 4.566478 6.340601 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577325 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369100 42 H 5.780838 3.093390 5.749189 4.832938 2.128630 43 H 2.449392 6.824944 11.106638 6.073496 6.613414 44 H 7.958239 6.126442 6.627514 4.578580 3.128744 45 H 4.435290 8.713691 12.651301 6.959303 8.009176 46 H 4.893372 7.393367 10.047598 3.846725 5.986965 47 H 6.780742 10.862268 14.484372 8.413382 9.692604 48 H 7.109460 9.856515 12.292798 6.111099 8.123750 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985247 2.255318 0.000000 9 N 7.602977 10.709160 12.825199 0.000000 10 C 3.191225 2.945104 4.383108 10.308142 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385333 1.549793 13 C 4.631443 3.311419 4.125869 11.733498 1.531781 14 C 3.005304 5.365020 6.865246 10.069491 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501122 4.152306 4.297946 12.858981 2.570162 17 C 5.440810 3.592125 4.418185 12.085074 2.544934 18 C 1.375826 5.982598 7.793722 6.859202 4.382410 19 C 6.832236 5.042152 4.744888 14.146693 3.860733 20 C 6.783159 4.579375 4.853456 13.434365 3.840038 21 C 6.065508 2.199277 1.324123 12.360968 3.507294 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360827 5.196046 4.986843 14.384304 4.326838 24 C 2.448988 6.709380 8.678405 5.391739 5.484821 25 C 6.430959 1.323532 1.353616 11.833114 4.039379 26 C 3.734772 7.909876 9.799263 4.832232 6.781738 27 C 2.828017 6.495875 8.632047 4.832472 5.530525 28 C 4.870193 8.771888 10.743101 3.509821 7.876742 29 C 4.212126 7.516013 9.685885 3.509862 6.824110 30 C 5.063493 8.598352 10.693813 2.592089 7.897770 31 C 6.457886 9.733010 11.845839 1.163537 9.214005 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999407 2.717555 4.209044 9.418639 2.165580 34 H 4.022869 3.298845 3.917526 11.048549 2.202772 35 H 2.764392 5.292331 7.051430 9.268781 2.819095 36 H 4.039515 5.460201 6.747548 11.021586 2.763157 37 H 3.252134 6.374535 7.830169 10.137768 3.497060 38 H 3.752386 1.945246 4.033687 9.615352 1.929747 39 H 5.199068 3.496014 4.751684 11.357903 2.709196 40 H 7.576658 5.867244 5.274365 15.005371 4.724257 41 H 7.518833 5.168708 5.456827 13.820764 4.711593 42 H 6.403148 3.227062 2.154185 12.973337 3.908268 43 H 3.358842 7.255803 8.682589 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020219 4.873404 45 H 4.093869 8.330774 10.071766 5.636194 7.082070 46 H 2.452311 5.728247 7.917462 5.653417 4.738591 47 H 5.836970 9.733181 11.646038 3.491064 8.862114 48 H 4.845921 7.644729 9.863899 3.491079 7.148800 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404088 5.861207 4.277686 2.217227 19 C 4.445685 4.370793 2.449858 4.851560 5.829179 20 C 4.740726 4.792098 2.440267 4.674959 6.151929 21 C 4.803778 2.523864 3.402083 5.991574 5.401065 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527738 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135885 26 C 6.153969 6.680272 8.288282 6.583086 4.722117 27 C 5.200665 5.763225 6.971321 5.365768 4.115780 28 C 7.344227 7.807085 9.382640 7.655738 5.970268 29 C 6.562276 7.035383 8.236761 6.632469 5.501298 30 C 7.522331 7.964599 9.362874 7.679864 6.298507 31 C 8.895492 9.287327 10.656647 8.982938 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907391 40 H 5.161762 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704605 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711556 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798540 7.183225 6.978361 45 H 6.339652 6.867097 8.570007 6.883405 4.849155 46 H 4.546966 5.148508 6.111434 4.615945 3.709011 47 H 8.285559 8.718973 10.374759 8.627715 6.868255 48 H 7.027568 7.463029 8.476437 6.967869 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090433 6.840398 4.147332 4.709934 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602939 4.080654 7.279569 5.198217 4.728674 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053494 7.460821 2.478564 9.350567 8.835530 28 C 10.293005 10.057126 3.777475 11.649526 11.440028 29 C 9.369788 8.619520 3.758545 10.646596 9.979893 30 C 10.414190 9.856197 4.267154 11.731562 11.230806 31 C 11.753780 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612846 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189098 5.155995 35 H 4.550841 3.809540 4.075211 5.572528 4.968491 36 H 3.362118 2.986566 5.339829 4.148937 3.837229 37 H 4.552749 4.616869 4.323527 5.521845 5.572830 38 H 3.982393 2.866162 4.858449 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348073 4.591104 7.109981 3.980717 5.090014 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483704 4.605621 7.994938 5.958421 5.139998 45 H 9.245806 9.484217 2.740927 10.618046 10.833724 46 H 7.274665 6.488062 2.666037 8.525536 7.850907 47 H 11.234358 11.094291 4.655296 12.600710 12.476570 48 H 9.697088 8.688949 4.628185 10.915317 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860309 2.536345 9.745382 0.000000 25 C 2.089828 7.649762 5.229724 8.000337 0.000000 26 C 8.956479 3.029917 11.059128 1.403617 9.169633 27 C 7.983325 3.768200 9.669930 1.403621 7.768671 28 C 10.003534 4.411548 12.148268 2.425143 10.004864 29 C 9.139198 4.951283 10.892461 2.426007 8.733163 30 C 10.088743 5.212542 12.075890 2.799651 9.809017 31 C 11.324097 6.617392 13.335236 4.228203 10.894891 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247277 3.775302 6.101355 4.631390 3.889952 34 H 2.645771 4.497634 5.139728 5.981858 4.132603 35 H 6.304825 4.871555 5.719309 4.864149 6.452135 36 H 5.961842 5.803182 4.322919 6.375285 6.415502 37 H 6.876193 4.697749 5.948898 5.370385 7.496883 38 H 3.671093 5.579701 5.075965 5.536587 3.129198 39 H 4.554382 7.206549 3.375023 7.310000 4.103268 40 H 4.637725 8.530782 2.164090 9.965473 5.932830 41 H 5.519942 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922607 4.803422 8.247890 3.149725 43 H 7.584459 1.081201 9.808004 2.945852 8.443434 44 H 3.135173 8.478640 5.778306 8.578914 1.081216 45 H 9.135436 2.738615 11.322612 2.164559 9.573076 46 H 7.325304 4.029017 8.748696 2.148149 7.001441 47 H 10.886385 5.076619 13.148527 3.409852 10.947178 48 H 9.441537 5.892846 11.027413 3.411071 8.806669 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076451 7.512775 8.386296 33 H 5.731904 4.911306 6.825842 6.150563 7.008399 34 H 7.024881 6.428269 8.244717 7.741143 8.563305 35 H 6.187820 4.660827 7.125691 5.841465 6.979790 36 H 7.661149 6.340356 8.715526 7.574392 8.680369 37 H 6.510388 5.573765 7.606909 6.818030 7.743761 38 H 6.874906 5.163950 7.722066 6.239976 7.448563 39 H 8.704084 6.881619 9.575454 7.946371 9.241526 40 H 11.150005 10.190683 12.375512 11.514757 12.545686 41 H 11.133076 9.363958 12.047910 10.426413 11.729341 42 H 9.279405 8.531284 10.408388 9.745101 10.622665 43 H 2.927560 4.311152 4.259440 5.312245 5.292624 44 H 9.750885 8.196893 10.477830 9.042898 10.156019 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323275 3.300970 0.000000 34 H 9.926256 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289576 4.727717 0.000000 36 H 9.955278 2.501188 4.743113 4.520029 1.775663 37 H 9.049620 2.483865 4.905995 4.855765 1.774300 38 H 8.613757 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491033 40 H 13.895335 4.521077 6.125989 4.662507 6.452580 41 H 12.859453 5.808583 6.569947 6.159442 5.525949 42 H 11.905839 4.726937 3.641033 2.544233 6.711962 43 H 6.626647 5.172323 4.590772 5.263123 5.934274 44 H 11.147570 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943525 7.047764 6.647665 46 H 4.597639 5.563056 4.413160 5.916035 3.817487 47 H 2.673705 8.957235 7.720731 9.090641 8.141812 48 H 2.673388 8.041605 6.637245 8.267314 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672330 2.394605 0.000000 40 H 4.961064 6.180684 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731557 2.501089 4.303193 42 H 6.195803 7.016110 4.496698 5.224841 4.234373 43 H 6.849192 5.674892 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724304 45 H 7.970160 6.712365 7.409590 9.223244 11.207162 46 H 5.513687 4.974375 4.243037 5.854094 9.416327 47 H 9.700434 8.515542 8.757589 10.637844 13.290392 48 H 7.821888 7.237592 6.324919 7.910477 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432979 7.587228 0.000000 44 H 5.409184 4.166874 9.274833 0.000000 45 H 11.589705 9.337869 2.281224 10.236692 0.000000 46 H 8.334679 7.935887 4.777596 7.401146 4.298879 47 H 13.105064 11.246652 4.716159 11.429304 2.459446 48 H 10.351901 10.136523 6.332088 8.996084 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698648384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156062948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 264 162. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001263 -0.000001662 -0.000001372 2 9 0.000000842 -0.000001214 0.000001064 3 9 -0.000000670 0.000000881 0.000002689 4 8 -0.000000582 0.000000734 0.000000548 5 7 0.000000280 -0.000000487 0.000002427 6 7 0.000000114 -0.000000151 -0.000001433 7 7 -0.000000206 0.000000152 0.000002597 8 7 0.000000147 -0.000000580 0.000004098 9 7 -0.000000827 0.000001215 -0.000003399 10 6 -0.000000029 0.000000035 0.000000613 11 6 0.000000163 -0.000000238 -0.000000626 12 6 0.000000524 -0.000000759 0.000001199 13 6 -0.000000196 0.000000265 0.000001132 14 6 -0.000000377 0.000000570 -0.000001278 15 6 0.000000474 -0.000000650 -0.000001152 16 6 0.000000228 -0.000000353 0.000001293 17 6 -0.000000810 0.000001119 0.000001506 18 6 0.000000534 -0.000000673 -0.000001843 19 6 0.000000085 -0.000000183 0.000001852 20 6 -0.000000972 0.000001342 0.000002010 21 6 0.000000643 -0.000000928 0.000003167 22 6 0.000001127 -0.000001626 -0.000001879 23 6 -0.000000530 0.000000680 0.000002225 24 6 0.000000284 -0.000000280 -0.000002187 25 6 -0.000000073 0.000000300 0.000003742 26 6 0.000000572 -0.000000761 -0.000002798 27 6 -0.000000388 0.000000573 -0.000001912 28 6 0.000000306 -0.000000364 -0.000003107 29 6 -0.000000628 0.000000962 -0.000002229 30 6 -0.000000305 0.000000506 -0.000002845 31 6 -0.000000588 0.000000912 -0.000003142 32 1 0.000000544 -0.000000739 -0.000000571 33 1 0.000000562 -0.000000808 0.000000886 34 1 0.000000948 -0.000001349 0.000001101 35 1 -0.000000749 0.000001065 -0.000001306 36 1 -0.000000578 0.000000838 -0.000000889 37 1 -0.000000219 0.000000355 -0.000002084 38 1 -0.000000597 0.000000824 0.000001308 39 1 -0.000001169 0.000001617 0.000001345 40 1 0.000000462 -0.000000688 0.000001999 41 1 -0.000001470 0.000002006 0.000002275 42 1 0.000001042 -0.000001498 0.000003063 43 1 0.000001546 -0.000002114 -0.000002230 44 1 -0.000000595 0.000000739 0.000004218 45 1 0.000001070 -0.000001422 -0.000003052 46 1 -0.000000650 0.000000930 -0.000001451 47 1 0.000000592 -0.000000731 -0.000003581 48 1 -0.000001142 0.000001636 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000022 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= -5.78D-11 DEPred=-3.73D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00236 0.00359 0.00373 0.00643 Eigenvalues --- 0.00723 0.01033 0.01264 0.01424 0.01533 Eigenvalues --- 0.01811 0.01882 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02204 0.02223 Eigenvalues --- 0.02240 0.02245 0.02256 0.02268 0.02429 Eigenvalues --- 0.02478 0.02513 0.02728 0.02984 0.04069 Eigenvalues --- 0.04922 0.05176 0.05393 0.05618 0.05641 Eigenvalues --- 0.05682 0.05885 0.06256 0.06706 0.06741 Eigenvalues --- 0.07863 0.08487 0.08551 0.09155 0.12767 Eigenvalues --- 0.14558 0.15490 0.15784 0.15949 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16056 0.16100 0.16258 0.16350 0.17203 Eigenvalues --- 0.17718 0.19488 0.20527 0.21854 0.22144 Eigenvalues --- 0.22596 0.22789 0.23241 0.23950 0.24100 Eigenvalues --- 0.24500 0.24652 0.24963 0.24997 0.25052 Eigenvalues --- 0.25308 0.25772 0.25878 0.26542 0.27542 Eigenvalues --- 0.28086 0.28715 0.30244 0.31839 0.32176 Eigenvalues --- 0.33184 0.33696 0.34266 0.34452 0.34466 Eigenvalues --- 0.34582 0.34650 0.34884 0.35251 0.35345 Eigenvalues --- 0.35353 0.35418 0.35451 0.35507 0.35560 Eigenvalues --- 0.35584 0.35898 0.35954 0.36205 0.36309 Eigenvalues --- 0.37082 0.40867 0.41564 0.42328 0.42512 Eigenvalues --- 0.43086 0.44561 0.44870 0.45470 0.46314 Eigenvalues --- 0.46533 0.46808 0.47286 0.47439 0.47686 Eigenvalues --- 0.49018 0.49654 0.49708 0.50802 0.52147 Eigenvalues --- 0.53010 0.53854 0.55963 0.56325 0.61610 Eigenvalues --- 0.65101 0.67298 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.22761514D-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: 0.71738 0.28262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.304502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632805 2.627171 2 9 0 -3.562660 -1.018503 1.751304 3 9 0 -6.953590 -0.906297 -1.480994 4 8 0 -0.769909 0.275800 -1.203415 5 7 0 -2.139042 1.986197 0.764137 6 7 0 1.556391 -1.068328 0.257607 7 7 0 -1.855455 2.696742 -0.349176 8 7 0 -3.726658 3.486154 0.631582 9 7 0 8.613804 0.927566 -1.746034 10 6 0 -1.497874 -0.216076 -0.101655 11 6 0 -0.873041 -1.582431 0.305175 12 6 0 -1.382064 0.793755 1.068254 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802261 -2.536145 -0.888743 15 6 0 0.489374 -1.405805 0.914326 16 6 0 -3.934346 -0.803636 0.467651 17 6 0 -3.417771 -0.208016 -1.772169 18 6 0 2.655991 -0.964102 1.077920 19 6 0 -5.274482 -0.974174 0.158678 20 6 0 -4.752312 -0.367959 -2.134252 21 6 0 -3.261199 2.458877 1.325376 22 6 0 2.411948 -1.233498 2.402316 23 6 0 -5.660318 -0.748648 -1.156143 24 6 0 3.943142 -0.572107 0.491544 25 6 0 -2.836337 3.584687 -0.383257 26 6 0 5.139641 -0.644956 1.221765 27 6 0 3.983049 -0.109405 -0.833019 28 6 0 6.342570 -0.258794 0.652484 29 6 0 5.180592 0.277916 -1.414156 30 6 0 6.368001 0.206176 -0.671376 31 6 0 7.605745 0.603591 -1.263671 32 1 0 -1.530978 -2.008816 1.069282 33 1 0 -0.331588 1.063815 1.198881 34 1 0 -1.765734 0.383480 2.000960 35 1 0 -0.133829 -2.135156 -1.652077 36 1 0 -1.794019 -2.674801 -1.327219 37 1 0 -0.424416 -3.511153 -0.570258 38 1 0 -0.985535 1.225433 -1.277871 39 1 0 -2.686372 0.083502 -2.517740 40 1 0 -5.988708 -1.269867 0.918411 41 1 0 -5.088738 -0.202497 -3.152000 42 1 0 -3.687326 2.036000 2.224070 43 1 0 3.095248 -1.209136 3.239873 44 1 0 -2.900779 4.328130 -1.165668 45 1 0 5.137252 -1.017248 2.241191 46 1 0 3.057619 -0.056132 -1.396355 47 1 0 7.264180 -0.319483 1.222283 48 1 0 5.204271 0.637616 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545606 4.266737 6.301770 0.000000 5 N 4.998340 3.468344 6.048719 2.944698 0.000000 6 N 2.562171 5.332757 8.687275 3.058257 4.821092 7 N 5.869757 4.596696 6.344595 2.787309 1.350838 8 N 7.094580 4.644632 5.845485 4.734549 2.188142 9 N 9.345222 12.817364 15.677278 9.421958 11.092581 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593730 2.916477 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110096 6.391089 2.829682 4.997057 15 C 1.749178 4.155660 7.834844 2.983022 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233272 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255240 9.944618 4.298678 5.638711 19 C 6.554761 2.338538 2.347879 4.869180 4.354464 20 C 7.394408 4.115340 2.358427 4.140098 4.557618 21 C 5.884018 3.516314 5.730084 4.167389 1.340765 22 C 1.712524 6.013815 10.143986 5.040188 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623866 11.078870 5.079831 6.603953 25 C 7.016555 5.125744 6.190778 3.986416 2.087559 26 C 4.702747 8.726396 12.394331 6.453842 7.753168 27 C 4.966852 8.027635 10.984762 4.782906 6.665018 28 C 6.077123 9.994906 13.481797 7.370041 8.774406 29 C 6.285556 9.388572 12.192013 5.954232 7.825614 30 C 6.759503 10.295010 13.392455 7.158049 8.809027 31 C 8.184048 11.681375 14.639030 8.382282 10.049103 32 H 2.797425 2.360848 6.092961 3.311170 4.052528 33 H 3.241518 3.883432 7.410397 2.565954 2.075255 34 H 3.293381 2.292777 6.379764 3.357273 2.058590 35 H 4.400751 4.958508 6.931702 2.533496 5.181170 36 H 4.822402 3.917744 5.456411 3.125728 5.120323 37 H 3.893460 4.631580 7.088358 3.855031 5.911126 38 H 5.145126 4.566478 6.340600 0.976647 2.465591 39 H 6.426993 4.495224 4.501521 2.331793 3.832823 40 H 6.972946 2.577325 2.611576 5.841840 5.044371 41 H 8.347113 5.199728 2.601012 4.762146 5.369099 42 H 5.780833 3.093386 5.749183 4.832937 2.128630 43 H 2.449392 6.824949 11.106640 6.073491 6.613412 44 H 7.958230 6.126442 6.627513 4.578581 3.128744 45 H 4.435289 8.713693 12.651301 6.959298 8.009171 46 H 4.893373 7.393377 10.047599 3.846736 5.986996 47 H 6.780742 10.862272 14.484372 8.413380 9.692608 48 H 7.109461 9.856525 12.292798 6.111109 8.123783 6 7 8 9 10 6 N 0.000000 7 N 5.117092 0.000000 8 N 6.985254 2.255318 0.000000 9 N 7.602977 10.709181 12.825226 0.000000 10 C 3.191227 2.945105 4.383107 10.308148 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571977 2.419622 3.596779 10.385350 1.549793 13 C 4.631444 3.311420 4.125866 11.733502 1.531781 14 C 3.005302 5.365022 6.865244 10.069484 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501124 4.152306 4.297943 12.858986 2.570162 17 C 5.440810 3.592125 4.418181 12.085074 2.544934 18 C 1.375826 5.982602 7.793728 6.859203 4.382411 19 C 6.832238 5.042151 4.744884 14.146697 3.860733 20 C 6.783158 4.579374 4.853451 13.434364 3.840038 21 C 6.065515 2.199277 1.324123 12.360993 3.507293 22 C 2.314959 6.420921 7.943117 7.768013 4.753075 23 C 7.360827 5.196046 4.986838 14.384305 4.326838 24 C 2.448988 6.709390 8.678417 5.391740 5.484824 25 C 6.430966 1.323532 1.353616 11.833139 4.039379 26 C 3.734773 7.909878 9.799267 4.832232 6.781738 27 C 2.828016 6.495898 8.632073 4.832473 5.530532 28 C 4.870193 8.771894 10.743110 3.509821 7.876744 29 C 4.212125 7.516040 9.685914 3.509862 6.824118 30 C 5.063493 8.598369 10.693834 2.592089 7.897775 31 C 6.457886 9.733030 11.845864 1.163537 9.214011 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999416 2.717555 4.209044 9.418658 2.165580 34 H 4.022877 3.298845 3.917526 11.048565 2.202772 35 H 2.764390 5.292333 7.051429 9.268774 2.819094 36 H 4.039514 5.460203 6.747545 11.021580 2.763157 37 H 3.252129 6.374536 7.830168 10.137755 3.497060 38 H 3.752388 1.945247 4.033687 9.615363 1.929747 39 H 5.199067 3.496014 4.751680 11.357902 2.709196 40 H 7.576661 5.867244 5.274361 15.005376 4.724257 41 H 7.518831 5.168707 5.456822 13.820761 4.711592 42 H 6.403155 3.227062 2.154185 12.973363 3.908266 43 H 3.358843 7.255799 8.682588 7.738167 5.766172 44 H 7.142397 2.102567 2.149676 12.020244 4.873405 45 H 4.093871 8.330766 10.071761 5.636194 7.082068 46 H 2.452309 5.728280 7.917496 5.653417 4.738602 47 H 5.836971 9.733182 11.646043 3.491064 8.862115 48 H 4.845920 7.644764 9.863938 3.491079 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827708 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890576 18 C 3.665178 4.404093 5.861208 4.277684 2.217227 19 C 4.445686 4.370792 2.449858 4.851558 5.829181 20 C 4.740726 4.792098 2.440266 4.674958 6.151928 21 C 4.803777 2.523864 3.402080 5.991572 5.401067 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522071 24 C 4.924542 5.527747 6.982612 5.318034 3.578032 25 C 5.570240 3.465703 4.006485 6.469743 6.135885 26 C 6.153970 6.680276 8.288283 6.583087 4.722118 27 C 5.200664 5.763244 6.971326 5.365759 4.115779 28 C 7.344228 7.807092 9.382641 7.655737 5.970268 29 C 6.562275 7.035403 8.236766 6.632459 5.501297 30 C 7.522330 7.964613 9.362877 7.679858 6.298507 31 C 8.895492 9.287343 10.656651 8.982932 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076983 35 H 2.163972 4.187697 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786090 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907390 40 H 5.161763 5.049966 3.426967 5.636355 6.479509 41 H 5.623911 5.704604 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711551 6.238407 5.568328 43 H 4.949659 5.364124 7.153277 5.830695 3.498204 44 H 6.419488 4.448451 4.798541 7.183226 6.978361 45 H 6.339654 6.867094 8.570006 6.883411 4.849156 46 H 4.546964 5.148533 6.111440 4.615930 3.709010 47 H 8.285559 8.718976 10.374759 8.627716 6.868255 48 H 7.027567 7.463054 8.476443 6.967856 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751685 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439885 4.090429 6.840405 4.147328 4.709930 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602939 4.080654 7.279573 5.198217 4.728673 26 C 9.106652 9.076555 2.508199 10.473419 10.449417 27 C 8.053499 7.460822 2.478564 9.350571 8.835530 28 C 10.293008 10.057125 3.777475 11.649528 11.440027 29 C 9.369794 8.619521 3.758545 10.646601 9.979893 30 C 10.414194 9.856197 4.267154 11.731565 11.230805 31 C 11.753785 11.065043 5.695680 13.054220 12.426721 32 H 2.755103 3.857034 4.315346 3.989173 4.830324 33 H 4.123341 4.468693 3.612853 5.446800 5.718615 34 H 2.909151 4.161201 4.713770 4.189098 5.155995 35 H 4.550837 3.809536 4.075211 5.572524 4.968487 36 H 3.362115 2.986566 5.339828 4.148933 3.837228 37 H 4.552748 4.616869 4.323524 5.521843 5.572830 38 H 3.982393 2.866161 4.858449 5.029613 4.178623 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348068 4.591100 7.109988 3.980711 5.090008 43 H 7.567354 8.279023 2.219692 8.921960 9.548455 44 H 5.483705 4.605621 7.994942 5.958421 5.139998 45 H 9.245807 9.484214 2.740927 10.618047 10.833722 46 H 7.274672 6.488065 2.666037 8.525541 7.850908 47 H 11.234360 11.094289 4.655296 12.600711 12.476568 48 H 9.697095 8.688952 4.628185 10.915322 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860322 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229724 8.000347 0.000000 26 C 8.956484 3.029916 11.059128 1.403617 9.169635 27 C 7.983349 3.768201 9.669932 1.403621 7.768696 28 C 10.003544 4.411548 12.148268 2.425143 10.004871 29 C 9.139226 4.951284 10.892462 2.426007 8.733192 30 C 10.088764 5.212542 12.075891 2.799651 9.809036 31 C 11.324120 6.617392 13.335237 4.228203 10.894913 32 H 4.797866 4.233765 4.857159 5.688929 5.924618 33 H 3.247278 3.775301 6.101355 4.631402 3.889952 34 H 2.645771 4.497636 5.139728 5.981868 4.132603 35 H 6.304823 4.871557 5.719304 4.864147 6.452136 36 H 5.961838 5.803183 4.322916 6.375283 6.415503 37 H 6.876192 4.697751 5.948897 5.370379 7.496884 38 H 3.671093 5.579696 5.075964 5.536590 3.129199 39 H 4.554379 7.206546 3.375023 7.309998 4.103267 40 H 4.637721 8.530786 2.164090 9.965476 5.932830 41 H 5.519937 9.390084 2.146725 9.746122 5.204038 42 H 1.080769 6.922610 4.803416 8.247903 3.149725 43 H 7.584460 1.081201 9.808005 2.945852 8.443430 44 H 3.135173 8.478637 5.778306 8.578923 1.081216 45 H 9.135432 2.738614 11.322612 2.164559 9.573069 46 H 7.325336 4.029018 8.748698 2.148149 7.001475 47 H 10.886391 5.076619 13.148527 3.409852 10.947180 48 H 9.441572 5.892847 11.027415 3.411071 8.806707 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731908 4.911330 6.825850 6.150587 7.008416 34 H 7.024886 6.428287 8.244725 7.741162 8.563320 35 H 6.187822 4.660816 7.125691 5.841454 6.979785 36 H 7.661150 6.340348 8.715526 7.574384 8.680364 37 H 6.510388 5.573749 7.606906 6.818014 7.743751 38 H 6.874905 5.163963 7.722067 6.239990 7.448571 39 H 8.704081 6.881619 9.575452 7.946371 9.241524 40 H 11.150008 10.190688 12.375516 11.514762 12.545691 41 H 11.133074 9.363956 12.047907 10.426411 11.729338 42 H 9.279412 8.531308 10.408399 9.745127 10.622686 43 H 2.927559 4.311154 4.259440 5.312247 5.292625 44 H 9.750886 8.196918 10.477836 9.042927 10.156038 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323294 3.300969 0.000000 34 H 9.926272 2.578025 1.778471 0.000000 35 H 8.219039 3.061663 4.289579 4.727718 0.000000 36 H 9.955273 2.501188 4.743115 4.520028 1.775663 37 H 9.049609 2.483865 4.905997 4.855765 1.774300 38 H 8.613767 4.033237 2.566724 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621278 3.491030 40 H 13.895339 4.521079 6.125989 4.662508 6.452576 41 H 12.859451 5.808586 6.569947 6.159442 5.525945 42 H 11.905863 4.726934 3.641034 2.544232 6.711959 43 H 6.626648 5.172323 4.590769 5.263124 5.934276 44 H 11.147593 6.857714 4.779915 5.184219 7.047458 45 H 4.583081 6.842651 5.943521 7.047762 6.647672 46 H 4.597639 5.563054 4.413192 5.916058 3.817470 47 H 2.673705 8.957235 7.720735 9.090645 8.141815 48 H 2.673388 8.041603 6.637276 8.267337 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821910 0.000000 39 H 3.133987 4.672331 2.394603 0.000000 40 H 4.961059 6.180683 6.006822 4.954207 0.000000 41 H 4.505251 6.274432 4.731556 2.501089 4.303193 42 H 6.195798 7.016107 4.496697 5.224837 4.234367 43 H 6.849192 5.674893 6.556671 8.261244 9.376093 44 H 7.091689 8.242647 3.647942 4.459925 6.724304 45 H 7.970166 6.712373 7.409584 9.223240 11.207164 46 H 5.513674 4.974352 4.243058 5.854096 9.416333 47 H 9.700435 8.515542 8.757587 10.637841 13.290395 48 H 7.821876 7.237570 6.324939 7.910479 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432977 7.587231 0.000000 44 H 5.409183 4.166874 9.274829 0.000000 45 H 11.589702 9.337868 2.281220 10.236683 0.000000 46 H 8.334678 7.935917 4.777599 7.401181 4.298879 47 H 13.105061 11.246660 4.716158 11.429305 2.459446 48 H 10.351899 10.136556 6.332090 8.996125 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696733862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154148361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2809 2622. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001263 -0.000001844 -0.000001448 2 9 0.000000847 -0.000001211 0.000001022 3 9 -0.000000672 0.000000881 0.000002697 4 8 -0.000000541 0.000000813 0.000000528 5 7 0.000000361 -0.000000626 0.000002265 6 7 0.000000143 -0.000000196 -0.000001403 7 7 -0.000000064 0.000000310 0.000002746 8 7 0.000000362 -0.000000327 0.000004130 9 7 -0.000000772 0.000001252 -0.000003424 10 6 -0.000000022 0.000000013 0.000000637 11 6 0.000000177 -0.000000168 -0.000000591 12 6 0.000000493 -0.000000726 0.000001190 13 6 -0.000000205 0.000000266 0.000001137 14 6 -0.000000374 0.000000548 -0.000001274 15 6 0.000000437 -0.000000537 -0.000001081 16 6 0.000000209 -0.000000382 0.000001403 17 6 -0.000000872 0.000001113 0.000001434 18 6 0.000000518 -0.000000764 -0.000001864 19 6 0.000000089 -0.000000174 0.000001857 20 6 -0.000001001 0.000001330 0.000002038 21 6 0.000000580 -0.000000949 0.000003168 22 6 0.000001131 -0.000001486 -0.000001884 23 6 -0.000000502 0.000000701 0.000002151 24 6 0.000000251 -0.000000299 -0.000002206 25 6 -0.000000369 0.000000015 0.000003630 26 6 0.000000658 -0.000000759 -0.000002797 27 6 -0.000000370 0.000000607 -0.000001978 28 6 0.000000319 -0.000000359 -0.000003188 29 6 -0.000000568 0.000000975 -0.000002148 30 6 -0.000000227 0.000000536 -0.000002879 31 6 -0.000000818 0.000000823 -0.000003032 32 1 0.000000528 -0.000000741 -0.000000576 33 1 0.000000542 -0.000000791 0.000000878 34 1 0.000000940 -0.000001367 0.000001104 35 1 -0.000000738 0.000001074 -0.000001315 36 1 -0.000000582 0.000000842 -0.000000885 37 1 -0.000000222 0.000000364 -0.000002081 38 1 -0.000000569 0.000000813 0.000001307 39 1 -0.000001164 0.000001599 0.000001355 40 1 0.000000457 -0.000000684 0.000002009 41 1 -0.000001468 0.000002001 0.000002283 42 1 0.000001013 -0.000001510 0.000003115 43 1 0.000001555 -0.000002095 -0.000002219 44 1 -0.000000578 0.000000716 0.000004242 45 1 0.000001067 -0.000001448 -0.000003048 46 1 -0.000000646 0.000000947 -0.000001436 47 1 0.000000569 -0.000000752 -0.000003589 48 1 -0.000001162 0.000001656 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000031 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= 1.00D-11 DEPred=-5.30D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00267 0.00338 0.00371 0.00630 Eigenvalues --- 0.00723 0.01029 0.01228 0.01426 0.01533 Eigenvalues --- 0.01814 0.01879 0.01915 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02167 0.02169 Eigenvalues --- 0.02181 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02240 0.02245 0.02256 0.02268 0.02427 Eigenvalues --- 0.02481 0.02513 0.02718 0.02972 0.04063 Eigenvalues --- 0.04922 0.05147 0.05387 0.05612 0.05641 Eigenvalues --- 0.05682 0.05891 0.06259 0.06700 0.06762 Eigenvalues --- 0.07872 0.08493 0.08511 0.09150 0.12733 Eigenvalues --- 0.14185 0.15403 0.15660 0.15949 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16058 0.16101 0.16229 0.16342 0.17197 Eigenvalues --- 0.17624 0.19523 0.20503 0.21739 0.22140 Eigenvalues --- 0.22554 0.22782 0.23145 0.23935 0.24096 Eigenvalues --- 0.24403 0.24641 0.24964 0.24998 0.25054 Eigenvalues --- 0.25310 0.25713 0.25855 0.26566 0.27519 Eigenvalues --- 0.28098 0.28698 0.30241 0.31761 0.32115 Eigenvalues --- 0.33158 0.33694 0.34259 0.34452 0.34458 Eigenvalues --- 0.34562 0.34656 0.34887 0.35193 0.35345 Eigenvalues --- 0.35354 0.35403 0.35447 0.35508 0.35552 Eigenvalues --- 0.35584 0.35895 0.35952 0.36179 0.36315 Eigenvalues --- 0.37117 0.40661 0.41557 0.42330 0.42399 Eigenvalues --- 0.43088 0.44476 0.44843 0.45430 0.46296 Eigenvalues --- 0.46535 0.46607 0.47254 0.47432 0.47671 Eigenvalues --- 0.49010 0.49625 0.49712 0.50162 0.52130 Eigenvalues --- 0.52905 0.53754 0.55608 0.56266 0.61496 Eigenvalues --- 0.64875 0.67012 1.26004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.82237572D-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= 1.33791833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 -0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94724 0.00000 0.00000 0.00000 0.00000 1.94724 D14 -2.25598 0.00000 0.00000 0.00000 0.00000 -2.25598 D15 -0.18815 0.00000 0.00000 0.00000 0.00000 -0.18815 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 -0.00000 -0.00000 -2.99386 D19 0.15641 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22115 -0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16879 D37 -2.95659 0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90648 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98972 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 -0.00000 0.00000 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0.91499 0.00000 0.00000 0.00001 0.00001 0.91501 D67 -0.15534 0.00000 0.00000 0.00002 0.00002 -0.15533 D68 2.99733 0.00000 0.00000 0.00001 0.00001 2.99735 D69 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01976 0.00000 0.00000 -0.00000 -0.00000 0.01976 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00004 0.00004 -2.96779 D90 0.17579 0.00000 0.00000 0.00004 0.00004 0.17583 D91 0.18830 0.00000 0.00000 0.00005 0.00005 0.18835 D92 -2.95126 0.00000 0.00000 0.00005 0.00005 -2.95121 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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=-1.018332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632829 2.627170 2 9 0 -3.562653 -1.018485 1.751315 3 9 0 -6.953600 -0.906292 -1.480967 4 8 0 -0.769911 0.275776 -1.203431 5 7 0 -2.139022 1.986199 0.764111 6 7 0 1.556386 -1.068334 0.257609 7 7 0 -1.855434 2.696732 -0.349210 8 7 0 -3.726625 3.486169 0.631551 9 7 0 8.613788 0.927620 -1.746011 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873046 -1.582441 0.305177 12 6 0 -1.382051 0.793755 1.068237 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536164 -0.888733 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417779 -0.208032 -1.772167 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974162 0.158697 20 6 0 -4.752323 -0.367972 -2.134241 21 6 0 -3.261171 2.458894 1.325352 22 6 0 2.411946 -1.233517 2.402316 23 6 0 -5.660326 -0.748646 -1.156123 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836310 3.584683 -0.383295 26 6 0 5.139642 -0.645009 1.221750 27 6 0 3.983033 -0.109340 -0.832993 28 6 0 6.342569 -0.258834 0.652474 29 6 0 5.180573 0.277994 -1.414125 30 6 0 6.367990 0.206203 -0.671362 31 6 0 7.605731 0.603633 -1.263652 32 1 0 -1.530985 -2.008817 1.069288 33 1 0 -0.331573 1.063809 1.198857 34 1 0 -1.765720 0.383490 2.000948 35 1 0 -0.133835 -2.135183 -1.652069 36 1 0 -1.794028 -2.674818 -1.327209 37 1 0 -0.424429 -3.511171 -0.570241 38 1 0 -0.985529 1.225410 -1.277893 39 1 0 -2.686382 0.083475 -2.517744 40 1 0 -5.988706 -1.269844 0.918437 41 1 0 -5.088753 -0.202518 -3.151989 42 1 0 -3.687298 2.036030 2.224053 43 1 0 3.095248 -1.209154 3.239872 44 1 0 -2.900750 4.328119 -1.165713 45 1 0 5.137260 -1.017356 2.241157 46 1 0 3.057596 -0.056028 -1.396316 47 1 0 7.264186 -0.319564 1.222259 48 1 0 5.204245 0.637746 -2.437832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545619 4.266737 6.301771 0.000000 5 N 4.998356 3.468346 6.048722 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821074 7 N 5.869774 4.596699 6.344600 2.787307 1.350838 8 N 7.094596 4.644639 5.845495 4.734548 2.188142 9 N 9.345220 12.817345 15.677278 9.421948 11.092531 10 C 3.815776 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395726 3.814250 12 C 3.593745 2.916477 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110100 6.391095 2.829680 4.997056 15 C 1.749178 4.155655 7.834842 2.983026 4.293807 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255229 9.944616 4.298682 5.638698 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557620 21 C 5.884033 3.516319 5.730090 4.167388 1.340764 22 C 1.712524 6.013807 10.143984 5.040198 5.810473 23 C 7.505982 3.595308 1.342733 4.996782 4.854509 24 C 3.975730 7.623853 11.078869 5.079830 6.603928 25 C 7.016572 5.125748 6.190784 3.986414 2.087559 26 C 4.702747 8.726389 12.394331 6.453849 7.753170 27 C 4.966850 8.027613 10.984759 4.782888 6.664952 28 C 6.077123 9.994896 13.481798 7.370045 8.774396 29 C 6.285554 9.388550 12.192011 5.954213 7.825545 30 C 6.759501 10.294994 13.392455 7.158042 8.808985 31 C 8.184046 11.681357 14.639030 8.382273 10.049057 32 H 2.797423 2.360846 6.092956 3.311171 4.052529 33 H 3.241538 3.883432 7.410398 2.565955 2.075254 34 H 3.293393 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958511 6.931713 2.533494 5.181168 36 H 4.822396 3.917752 5.456419 3.125722 5.120324 37 H 3.893447 4.631582 7.088362 3.855030 5.911125 38 H 5.145141 4.566479 6.340604 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832824 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762147 5.369100 42 H 5.780846 3.093393 5.749188 4.832938 2.128631 43 H 2.449393 6.824940 11.106637 6.073501 6.613415 44 H 7.958247 6.126446 6.627521 4.578578 3.128744 45 H 4.435290 8.713693 12.651301 6.959314 8.009200 46 H 4.893370 7.393349 10.047595 3.846701 5.986901 47 H 6.780742 10.862266 14.484374 8.413389 9.692614 48 H 7.109458 9.856498 12.292795 6.111080 8.123690 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709128 12.825162 0.000000 10 C 3.191221 2.945104 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311422 4.125871 11.733494 1.531781 14 C 3.005308 5.365020 6.865247 10.069502 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152309 4.297949 12.858974 2.570162 17 C 5.440810 3.592127 4.418186 12.085073 2.544934 18 C 1.375826 5.982591 7.793714 6.859202 4.382408 19 C 6.832234 5.042155 4.744893 14.146688 3.860733 20 C 6.783159 4.579378 4.853458 13.434366 3.840038 21 C 6.065498 2.199277 1.324123 12.360936 3.507294 22 C 2.314959 6.420925 7.943117 7.768010 4.753078 23 C 7.360826 5.196050 4.986846 14.384303 4.326838 24 C 2.448989 6.709366 8.678389 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833078 4.039379 26 C 3.734770 7.909882 9.799269 4.832232 6.781740 27 C 2.828020 6.495828 8.631999 4.832472 5.530512 28 C 4.870191 8.771887 10.743098 3.509821 7.876742 29 C 4.212128 7.515965 9.685832 3.509862 6.824097 30 C 5.063493 8.598326 10.693784 2.592089 7.897763 31 C 6.457886 9.732981 11.845806 1.163537 9.213998 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999395 2.717554 4.209043 9.418613 2.165580 34 H 4.022861 3.298845 3.917527 11.048528 2.202772 35 H 2.764396 5.292329 7.051430 9.268792 2.819094 36 H 4.039518 5.460201 6.747550 11.021597 2.763156 37 H 3.252140 6.374534 7.830171 10.137785 3.497060 38 H 3.752380 1.945244 4.033685 9.615337 1.929747 39 H 5.199070 3.496016 4.751683 11.357905 2.709196 40 H 7.576656 5.867248 5.274370 15.005365 4.724256 41 H 7.518834 5.168711 5.456829 13.820768 4.711593 42 H 6.403139 3.227062 2.154185 12.973307 3.908268 43 H 3.358842 7.255805 8.682589 7.738161 5.766176 44 H 7.142381 2.102567 2.149676 12.020180 4.873404 45 H 4.093864 8.330799 10.071794 5.636195 7.082077 46 H 2.452318 5.728175 7.917390 5.653416 4.738570 47 H 5.836968 9.733192 11.646050 3.491063 8.862118 48 H 4.845925 7.644660 9.863826 3.491079 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635335 1.395886 3.611308 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401064 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006487 6.469742 6.135883 26 C 6.153966 6.680276 8.288284 6.583078 4.722115 27 C 5.200669 5.763191 6.971313 5.365789 4.115782 28 C 7.344226 7.807083 9.382640 7.655734 5.970266 29 C 6.562280 7.035350 8.236753 6.632490 5.501299 30 C 7.522331 7.964581 9.362870 7.679872 6.298507 31 C 8.895493 9.287307 10.656643 8.982948 7.708702 32 H 1.094781 2.806526 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703086 3.786089 3.728875 39 H 3.745978 3.881371 2.131164 3.614701 4.907393 40 H 5.161762 5.049966 3.426967 5.636361 6.479504 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969449 2.862398 3.711555 6.238412 5.568325 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978359 45 H 6.339646 6.867115 8.570011 6.883386 4.849151 46 H 4.546973 5.148458 6.111421 4.615981 3.709015 47 H 8.285556 8.718980 10.374761 8.627705 6.868253 48 H 7.027573 7.462985 8.476425 6.967899 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090433 6.840391 4.147334 4.709934 22 C 6.648541 7.243177 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279561 5.198222 4.728678 26 C 9.106649 9.076560 2.508199 10.473416 10.449421 27 C 8.053484 7.460817 2.478564 9.350560 8.835529 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369779 8.619516 3.758545 10.646590 9.979892 30 C 10.414184 9.856197 4.267153 11.731558 11.230807 31 C 11.753773 11.065042 5.695679 13.054212 12.426722 32 H 2.755099 3.857030 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612838 5.446800 5.718616 34 H 2.909149 4.161201 4.713756 4.189097 5.155994 35 H 4.550843 3.809543 4.075213 5.572532 4.968496 36 H 3.362122 2.986568 5.339831 4.148942 3.837232 37 H 4.552750 4.616870 4.323530 5.521847 5.572832 38 H 3.982395 2.866165 4.858446 5.029616 4.178628 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414801 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348074 4.591103 7.109973 3.980717 5.090012 43 H 7.567349 8.279027 2.219691 8.921954 9.548457 44 H 5.483709 4.605624 7.994931 5.958427 5.140003 45 H 9.245809 9.484222 2.740925 10.618047 10.833727 46 H 7.274652 6.488055 2.666037 8.525526 7.850903 47 H 11.234359 11.094295 4.655296 12.600710 12.476574 48 H 9.697075 8.688943 4.628184 10.915309 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711897 8.835109 0.000000 24 C 7.860295 2.536344 9.745381 0.000000 25 C 2.089828 7.649763 5.229729 8.000321 0.000000 26 C 8.956485 3.029918 11.059129 1.403617 9.169639 27 C 7.983281 3.768197 9.669927 1.403621 7.768621 28 C 10.003531 4.411548 12.148268 2.425143 10.004862 29 C 9.139152 4.951280 10.892458 2.426007 8.733110 30 C 10.088717 5.212540 12.075889 2.799650 9.808988 31 C 11.324067 6.617390 13.335235 4.228202 10.894858 32 H 4.797870 4.233764 4.857154 5.688929 5.924619 33 H 3.247277 3.775303 6.101355 4.631376 3.889951 34 H 2.645771 4.497632 5.139726 5.981846 4.132604 35 H 6.304825 4.871554 5.719313 4.864154 6.452134 36 H 5.961844 5.803182 4.322923 6.375289 6.415503 37 H 6.876195 4.697747 5.948900 5.370393 7.496884 38 H 3.671092 5.579704 5.075968 5.536580 3.129196 39 H 4.554381 7.206553 3.375023 7.310002 4.103268 40 H 4.637727 8.530778 2.164090 9.965468 5.932836 41 H 5.519941 9.390088 2.146725 9.746126 5.204043 42 H 1.080769 6.922607 4.803421 8.247876 3.149725 43 H 7.584460 1.081201 9.808002 2.945850 8.443435 44 H 3.135173 8.478642 5.778312 8.578898 1.081216 45 H 9.135462 2.738619 11.322614 2.164558 9.573105 46 H 7.325239 4.029013 8.748690 2.148149 7.001366 47 H 10.886395 5.076621 13.148529 3.409852 10.947190 48 H 9.441472 5.892842 11.027409 3.411071 8.806593 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731909 4.911264 6.825840 6.150522 7.008376 34 H 7.024883 6.428239 8.244714 7.741113 8.563288 35 H 6.187813 4.660850 7.125687 5.841487 6.979800 36 H 7.661142 6.340375 8.715523 7.574412 8.680377 37 H 6.510377 5.573797 7.606905 6.818062 7.743775 38 H 6.874911 5.163923 7.722067 6.239949 7.448550 39 H 8.704089 6.881617 9.575459 7.946370 9.241528 40 H 11.150003 10.190675 12.375510 11.514749 12.545681 41 H 11.133080 9.363959 12.047915 10.426415 11.729345 42 H 9.279410 8.531243 10.408385 9.745058 10.622640 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750892 8.196841 10.477828 9.042842 10.155988 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926236 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501188 4.743112 4.520030 1.775663 37 H 9.049636 2.483865 4.905994 4.855765 1.774300 38 H 8.613742 4.033237 2.566722 3.473949 3.486972 39 H 10.381277 4.310386 4.507694 4.621278 3.491036 40 H 13.895329 4.521075 6.125988 4.662506 6.452584 41 H 12.859457 5.808581 6.569948 6.159441 5.525954 42 H 11.905811 4.726939 3.641034 2.544234 6.711962 43 H 6.626642 5.172323 4.590774 5.263122 5.934273 44 H 11.147535 6.857714 4.779914 5.184219 7.047456 45 H 4.583082 6.842643 5.943548 7.047780 6.647646 46 H 4.597639 5.563062 4.413097 5.915991 3.817530 47 H 2.673705 8.957232 7.720739 9.090645 8.141803 48 H 2.673388 8.041610 6.637191 8.267274 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672331 2.394608 0.000000 40 H 4.961069 6.180687 6.006825 4.954207 0.000000 41 H 4.505253 6.274434 4.731561 2.501089 4.303193 42 H 6.195806 7.016112 4.496697 5.224839 4.234373 43 H 6.849191 5.674890 6.556679 8.261252 9.376085 44 H 7.091688 8.242646 3.647939 4.459926 6.724310 45 H 7.970142 6.712337 7.409605 9.223250 11.207161 46 H 5.513719 4.974427 4.242991 5.854088 9.416317 47 H 9.700425 8.515528 8.757596 10.637850 13.290391 48 H 7.821917 7.237636 6.324880 7.910473 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432981 7.587228 0.000000 44 H 5.409189 4.166874 9.274835 0.000000 45 H 11.589708 9.337895 2.281235 10.236721 0.000000 46 H 8.334678 7.935828 4.777589 7.401068 4.298879 47 H 13.105070 11.246662 4.716161 11.429317 2.459447 48 H 10.351902 10.136463 6.332080 8.996003 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701943980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159358507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2447 949. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001243 -0.000001633 -0.000001349 2 9 0.000000841 -0.000001202 0.000001055 3 9 -0.000000590 0.000000895 0.000002718 4 8 -0.000000587 0.000000674 0.000000681 5 7 0.000000449 -0.000000536 0.000002409 6 7 0.000000134 -0.000000122 -0.000001412 7 7 -0.000000307 0.000000105 0.000002602 8 7 0.000000182 -0.000000652 0.000004025 9 7 -0.000000802 0.000001234 -0.000003420 10 6 0.000000019 0.000000073 0.000000493 11 6 0.000000138 -0.000000242 -0.000000606 12 6 0.000000476 -0.000000697 0.000001213 13 6 -0.000000206 0.000000257 0.000001148 14 6 -0.000000371 0.000000547 -0.000001326 15 6 0.000000470 -0.000000694 -0.000001156 16 6 0.000000194 -0.000000356 0.000001262 17 6 -0.000000797 0.000001122 0.000001541 18 6 0.000000478 -0.000000659 -0.000001848 19 6 0.000000226 -0.000000180 0.000001968 20 6 -0.000000928 0.000001353 0.000002007 21 6 0.000000537 -0.000000819 0.000003139 22 6 0.000001193 -0.000001637 -0.000001946 23 6 -0.000000698 0.000000663 0.000002117 24 6 0.000000257 -0.000000289 -0.000002157 25 6 -0.000000099 0.000000400 0.000003837 26 6 0.000000588 -0.000000754 -0.000002774 27 6 -0.000000370 0.000000580 -0.000002001 28 6 0.000000320 -0.000000386 -0.000003033 29 6 -0.000000721 0.000000949 -0.000002238 30 6 -0.000000303 0.000000512 -0.000002861 31 6 -0.000000561 0.000000898 -0.000003124 32 1 0.000000570 -0.000000744 -0.000000596 33 1 0.000000577 -0.000000832 0.000000894 34 1 0.000000946 -0.000001338 0.000001101 35 1 -0.000000747 0.000001061 -0.000001308 36 1 -0.000000574 0.000000846 -0.000000879 37 1 -0.000000223 0.000000358 -0.000002072 38 1 -0.000000649 0.000000824 0.000001278 39 1 -0.000001162 0.000001625 0.000001339 40 1 0.000000428 -0.000000690 0.000001982 41 1 -0.000001477 0.000002005 0.000002268 42 1 0.000001064 -0.000001514 0.000003083 43 1 0.000001527 -0.000002140 -0.000002210 44 1 -0.000000577 0.000000711 0.000004235 45 1 0.000001075 -0.000001403 -0.000003064 46 1 -0.000000641 0.000000919 -0.000001422 47 1 0.000000590 -0.000000727 -0.000003588 48 1 -0.000001133 0.000001637 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000035 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 DE= -2.00D-11 DEPred=-1.02D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00232 0.00356 0.00370 0.00641 Eigenvalues --- 0.00718 0.01035 0.01270 0.01424 0.01535 Eigenvalues --- 0.01811 0.01882 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02171 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02223 Eigenvalues --- 0.02241 0.02245 0.02256 0.02268 0.02425 Eigenvalues --- 0.02480 0.02512 0.02726 0.02990 0.04067 Eigenvalues --- 0.04918 0.05157 0.05411 0.05620 0.05640 Eigenvalues --- 0.05681 0.05885 0.06248 0.06706 0.06763 Eigenvalues --- 0.07870 0.08513 0.08543 0.09157 0.12743 Eigenvalues --- 0.14557 0.15449 0.15644 0.15951 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16058 0.16104 0.16229 0.16342 0.17201 Eigenvalues --- 0.17728 0.19547 0.20514 0.21808 0.22131 Eigenvalues --- 0.22587 0.22779 0.23223 0.23968 0.24109 Eigenvalues --- 0.24485 0.24641 0.24962 0.24998 0.25058 Eigenvalues --- 0.25303 0.25716 0.25874 0.26584 0.27504 Eigenvalues --- 0.28073 0.28706 0.30283 0.31884 0.32151 Eigenvalues --- 0.33192 0.33699 0.34254 0.34452 0.34465 Eigenvalues --- 0.34587 0.34658 0.34890 0.35237 0.35344 Eigenvalues --- 0.35355 0.35415 0.35462 0.35508 0.35561 Eigenvalues --- 0.35585 0.35899 0.35956 0.36223 0.36311 Eigenvalues --- 0.37113 0.40962 0.41581 0.42331 0.42376 Eigenvalues --- 0.43092 0.44566 0.44883 0.45442 0.46295 Eigenvalues --- 0.46533 0.46755 0.47302 0.47436 0.47713 Eigenvalues --- 0.49020 0.49644 0.49716 0.50607 0.52147 Eigenvalues --- 0.52966 0.53805 0.55773 0.56329 0.61585 Eigenvalues --- 0.64707 0.67293 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.80304962D-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: 0.40156 0.59844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 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-3.13839 D115 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.445244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627170 2 9 0 -3.562657 -1.018495 1.751309 3 9 0 -6.953595 -0.906293 -1.480981 4 8 0 -0.769910 0.275789 -1.203423 5 7 0 -2.139033 1.986198 0.764126 6 7 0 1.556388 -1.068331 0.257607 7 7 0 -1.855445 2.696737 -0.349192 8 7 0 -3.726643 3.486161 0.631569 9 7 0 8.613796 0.927592 -1.746024 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873043 -1.582436 0.305175 12 6 0 -1.382057 0.793754 1.068247 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802265 -2.536154 -0.888740 15 6 0 0.489372 -1.405811 0.914327 16 6 0 -3.934345 -0.803632 0.467656 17 6 0 -3.417775 -0.208023 -1.772168 18 6 0 2.655989 -0.964107 1.077920 19 6 0 -5.274483 -0.974168 0.158687 20 6 0 -4.752317 -0.367964 -2.134246 21 6 0 -3.261185 2.458884 1.325366 22 6 0 2.411947 -1.233509 2.402315 23 6 0 -5.660322 -0.748646 -1.156134 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836325 3.584684 -0.383274 26 6 0 5.139641 -0.644976 1.221760 27 6 0 3.983042 -0.109379 -0.833008 28 6 0 6.342569 -0.258808 0.652481 29 6 0 5.180583 0.277948 -1.414143 30 6 0 6.367995 0.206189 -0.671369 31 6 0 7.605738 0.603611 -1.263662 32 1 0 -1.530981 -2.008817 1.069284 33 1 0 -0.331580 1.063812 1.198870 34 1 0 -1.765727 0.383484 2.000954 35 1 0 -0.133831 -2.135168 -1.652074 36 1 0 -1.794023 -2.674808 -1.327215 37 1 0 -0.424423 -3.511161 -0.570251 38 1 0 -0.985532 1.225422 -1.277881 39 1 0 -2.686377 0.083490 -2.517742 40 1 0 -5.988707 -1.269856 0.918423 41 1 0 -5.088746 -0.202506 -3.151995 42 1 0 -3.687311 2.036014 2.224064 43 1 0 3.095248 -1.209147 3.239873 44 1 0 -2.900766 4.328124 -1.165689 45 1 0 5.137254 -1.017290 2.241178 46 1 0 3.057610 -0.056091 -1.396339 47 1 0 7.264181 -0.319513 1.222274 48 1 0 5.204260 0.637669 -2.437861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998348 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821083 7 N 5.869766 4.596697 6.344596 2.787308 1.350838 8 N 7.094588 4.644635 5.845489 4.734548 2.188142 9 N 9.345221 12.817355 15.677278 9.421953 11.092557 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557619 21 C 5.884025 3.516316 5.730086 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040192 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603941 25 C 7.016564 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453844 7.753167 27 C 4.966851 8.027625 10.984760 4.782898 6.664989 28 C 6.077123 9.994901 13.481797 7.370042 8.774399 29 C 6.285555 9.388562 12.192012 5.954223 7.825583 30 C 6.759502 10.295002 13.392455 7.158045 8.809007 31 C 8.184047 11.681366 14.639030 8.382277 10.049081 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293387 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931708 2.533496 5.181169 36 H 4.822399 3.917748 5.456415 3.125725 5.120323 37 H 3.893454 4.631581 7.088360 3.855030 5.911125 38 H 5.145134 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780839 3.093389 5.749186 4.832938 2.128630 43 H 2.449392 6.824944 11.106638 6.073496 6.613414 44 H 7.958239 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959304 8.009181 46 H 4.893372 7.393364 10.047598 3.846722 5.986956 47 H 6.780742 10.862268 14.484373 8.413383 9.692607 48 H 7.109460 9.856513 12.292797 6.111096 8.123742 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602977 10.709156 12.825196 0.000000 10 C 3.191224 2.945104 4.383107 10.308141 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385331 1.549793 13 C 4.631443 3.311420 4.125868 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858980 2.570162 17 C 5.440810 3.592125 4.418183 12.085073 2.544934 18 C 1.375826 5.982597 7.793722 6.859202 4.382409 19 C 6.832236 5.042152 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065507 2.199277 1.324123 12.360965 3.507293 22 C 2.314959 6.420923 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986841 14.384303 4.326838 24 C 2.448988 6.709378 8.678404 5.391739 5.484820 25 C 6.430958 1.323532 1.353616 11.833110 4.039379 26 C 3.734772 7.909878 9.799265 4.832232 6.781738 27 C 2.828017 6.495868 8.632041 4.832472 5.530523 28 C 4.870193 8.771888 10.743102 3.509821 7.876743 29 C 4.212126 7.516007 9.685878 3.509862 6.824108 30 C 5.063493 8.598349 10.693810 2.592089 7.897769 31 C 6.457886 9.733007 11.845836 1.163537 9.214004 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418636 2.165580 34 H 4.022869 3.298845 3.917526 11.048547 2.202772 35 H 2.764393 5.292331 7.051429 9.268782 2.819095 36 H 4.039516 5.460201 6.747547 11.021587 2.763157 37 H 3.252135 6.374535 7.830169 10.137769 3.497060 38 H 3.752385 1.945246 4.033686 9.615350 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867244 5.274364 15.005371 4.724257 41 H 7.518833 5.168708 5.456825 13.820764 4.711593 42 H 6.403147 3.227062 2.154185 12.973335 3.908268 43 H 3.358842 7.255803 8.682589 7.738164 5.766174 44 H 7.142390 2.102567 2.149676 12.020214 4.873404 45 H 4.093869 8.330778 10.071772 5.636194 7.082071 46 H 2.452312 5.728236 7.917451 5.653417 4.738588 47 H 5.836970 9.733183 11.646042 3.491064 8.862115 48 H 4.845921 7.644719 9.863890 3.491079 7.148798 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153969 6.680274 8.288283 6.583084 4.722117 27 C 5.200666 5.763221 6.971320 5.365771 4.115780 28 C 7.344227 7.807086 9.382640 7.655737 5.970267 29 C 6.562277 7.035379 8.236760 6.632472 5.501298 30 C 7.522331 7.964597 9.362874 7.679864 6.298507 31 C 8.895492 9.287325 10.656647 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007019 42 H 4.969448 2.862397 3.711554 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339651 6.867101 8.570008 6.883402 4.849154 46 H 4.546967 5.148501 6.111432 4.615950 3.709012 47 H 8.285558 8.718975 10.374759 8.627713 6.868254 48 H 7.027569 7.463024 8.476435 6.967874 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147331 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602939 4.080654 7.279568 5.198217 4.728674 26 C 9.106650 9.076557 2.508199 10.473417 10.449418 27 C 8.053492 7.460820 2.478564 9.350566 8.835530 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369787 8.619519 3.758545 10.646596 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612846 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155995 35 H 4.550841 3.809540 4.075211 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591102 7.109981 3.980714 5.090011 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483705 4.605621 7.994937 5.958422 5.139998 45 H 9.245807 9.484217 2.740926 10.618046 10.833725 46 H 7.274664 6.488061 2.666037 8.525534 7.850906 47 H 11.234359 11.094291 4.655296 12.600710 12.476571 48 H 9.697086 8.688948 4.628185 10.915316 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860309 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229724 8.000335 0.000000 26 C 8.956482 3.029917 11.059128 1.403617 9.169635 27 C 7.983319 3.768200 9.669930 1.403621 7.768664 28 C 10.003535 4.411548 12.148268 2.425143 10.004865 29 C 9.139193 4.951283 10.892460 2.426007 8.733156 30 C 10.088741 5.212541 12.075890 2.799651 9.809013 31 C 11.324095 6.617391 13.335236 4.228203 10.894887 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631389 3.889952 34 H 2.645771 4.497634 5.139727 5.981857 4.132603 35 H 6.304824 4.871555 5.719309 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948898 5.370386 7.496883 38 H 3.671092 5.579700 5.075965 5.536586 3.129197 39 H 4.554380 7.206549 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932831 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922608 4.803419 8.247890 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478640 5.778306 8.578912 1.081216 45 H 9.135441 2.738616 11.322612 2.164558 9.573081 46 H 7.325295 4.029016 8.748695 2.148149 7.001430 47 H 10.886389 5.076619 13.148527 3.409852 10.947181 48 H 9.441528 5.892845 11.027413 3.411071 8.806659 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731906 4.911301 6.825843 6.150558 7.008397 34 H 7.024882 6.428266 8.244718 7.741140 8.563304 35 H 6.187819 4.660830 7.125690 5.841468 6.979791 36 H 7.661148 6.340359 8.715525 7.574395 8.680370 37 H 6.510386 5.573770 7.606908 6.818034 7.743763 38 H 6.874906 5.163946 7.722066 6.239972 7.448561 39 H 8.704084 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190682 12.375512 11.514756 12.545686 41 H 11.133077 9.363958 12.047911 10.426413 11.729341 42 H 9.279408 8.531279 10.408390 9.745096 10.622664 43 H 2.927560 4.311151 4.259440 5.312244 5.292623 44 H 9.750886 8.196885 10.477830 9.042890 10.156015 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323273 3.300970 0.000000 34 H 9.926254 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955279 2.501188 4.743113 4.520029 1.775663 37 H 9.049621 2.483865 4.905995 4.855765 1.774300 38 H 8.613755 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507693 4.621278 3.491033 40 H 13.895334 4.521077 6.125989 4.662507 6.452580 41 H 12.859453 5.808583 6.569947 6.159442 5.525950 42 H 11.905838 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590772 5.263123 5.934274 44 H 11.147566 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842648 5.943530 7.047767 6.647662 46 H 4.597639 5.563057 4.413151 5.916029 3.817494 47 H 2.673705 8.957234 7.720734 9.090643 8.141810 48 H 2.673388 8.041606 6.637239 8.267309 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961064 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224839 4.234370 43 H 6.849192 5.674892 6.556675 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459924 6.724305 45 H 7.970157 6.712360 7.409592 9.223244 11.207162 46 H 5.513692 4.974382 4.243030 5.854093 9.416326 47 H 9.700432 8.515539 8.757590 10.637845 13.290392 48 H 7.821892 7.237598 6.324913 7.910476 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409184 4.166874 9.274833 0.000000 45 H 11.589705 9.337875 2.281226 10.236697 0.000000 46 H 8.334679 7.935879 4.777595 7.401134 4.298879 47 H 13.105065 11.246656 4.716159 11.429307 2.459446 48 H 10.351900 10.136516 6.332086 8.996073 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699526565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156941064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001712 -0.000001407 2 9 0.000000843 -0.000001205 0.000001028 3 9 -0.000000645 0.000000887 0.000002702 4 8 -0.000000577 0.000000758 0.000000572 5 7 0.000000485 -0.000000490 0.000002179 6 7 0.000000182 -0.000000150 -0.000001384 7 7 -0.000000329 0.000000182 0.000002739 8 7 0.000000172 -0.000000375 0.000003999 9 7 -0.000000841 0.000001227 -0.000003389 10 6 0.000000013 0.000000059 0.000000592 11 6 0.000000200 -0.000000229 -0.000000597 12 6 0.000000477 -0.000000701 0.000001213 13 6 -0.000000155 0.000000263 0.000001138 14 6 -0.000000378 0.000000556 -0.000001266 15 6 0.000000404 -0.000000644 -0.000001120 16 6 0.000000211 -0.000000388 0.000001420 17 6 -0.000000867 0.000001121 0.000001426 18 6 0.000000594 -0.000000672 -0.000001827 19 6 0.000000064 -0.000000173 0.000001826 20 6 -0.000001002 0.000001328 0.000002043 21 6 0.000000611 -0.000000990 0.000003243 22 6 0.000001168 -0.000001573 -0.000001988 23 6 -0.000000514 0.000000692 0.000002163 24 6 0.000000208 -0.000000299 -0.000002202 25 6 -0.000000047 0.000000143 0.000003729 26 6 0.000000508 -0.000000778 -0.000002830 27 6 -0.000000392 0.000000559 -0.000001836 28 6 0.000000315 -0.000000430 -0.000002986 29 6 -0.000000807 0.000000983 -0.000002280 30 6 -0.000000373 0.000000478 -0.000002786 31 6 -0.000000364 0.000000970 -0.000003248 32 1 0.000000529 -0.000000737 -0.000000577 33 1 0.000000552 -0.000000819 0.000000885 34 1 0.000000938 -0.000001362 0.000001119 35 1 -0.000000739 0.000001074 -0.000001319 36 1 -0.000000594 0.000000838 -0.000000896 37 1 -0.000000219 0.000000354 -0.000002083 38 1 -0.000000607 0.000000813 0.000001300 39 1 -0.000001161 0.000001612 0.000001345 40 1 0.000000458 -0.000000684 0.000002004 41 1 -0.000001456 0.000002001 0.000002293 42 1 0.000001001 -0.000001536 0.000003149 43 1 0.000001535 -0.000002118 -0.000002223 44 1 -0.000000602 0.000000728 0.000004242 45 1 0.000001085 -0.000001443 -0.000003063 46 1 -0.000000628 0.000000955 -0.000001441 47 1 0.000000617 -0.000000748 -0.000003595 48 1 -0.000001123 0.000001674 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000032 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= -2.27D-12 DEPred=-1.45D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00273 0.00329 0.00369 0.00628 Eigenvalues --- 0.00721 0.01029 0.01228 0.01428 0.01534 Eigenvalues --- 0.01813 0.01881 0.01916 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02166 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02268 0.02425 Eigenvalues --- 0.02476 0.02511 0.02732 0.02983 0.04061 Eigenvalues --- 0.04917 0.05125 0.05386 0.05611 0.05640 Eigenvalues --- 0.05681 0.05893 0.06246 0.06699 0.06779 Eigenvalues --- 0.07872 0.08508 0.08529 0.09151 0.12713 Eigenvalues --- 0.14132 0.15368 0.15574 0.15951 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16059 0.16104 0.16207 0.16341 0.17203 Eigenvalues --- 0.17636 0.19568 0.20511 0.21684 0.22126 Eigenvalues --- 0.22544 0.22773 0.23105 0.23914 0.24113 Eigenvalues --- 0.24384 0.24632 0.24965 0.25000 0.25061 Eigenvalues --- 0.25303 0.25667 0.25851 0.26588 0.27472 Eigenvalues --- 0.28071 0.28703 0.30286 0.31788 0.32080 Eigenvalues --- 0.33173 0.33660 0.34249 0.34452 0.34454 Eigenvalues --- 0.34554 0.34662 0.34892 0.35183 0.35345 Eigenvalues --- 0.35354 0.35410 0.35453 0.35508 0.35546 Eigenvalues --- 0.35587 0.35896 0.35950 0.36195 0.36296 Eigenvalues --- 0.37088 0.40805 0.41588 0.42157 0.42334 Eigenvalues --- 0.43094 0.44470 0.44835 0.45400 0.46289 Eigenvalues --- 0.46530 0.46629 0.47220 0.47433 0.47672 Eigenvalues --- 0.49015 0.49613 0.49706 0.49866 0.52119 Eigenvalues --- 0.52828 0.53729 0.55431 0.56281 0.61441 Eigenvalues --- 0.64485 0.67026 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.45958060D-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= 1.50913767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00005 0.00005 -2.96778 D90 0.17580 0.00000 0.00000 0.00005 0.00005 0.17585 D91 0.18832 0.00000 0.00000 0.00005 0.00005 0.18837 D92 -2.95124 0.00000 0.00000 0.00005 0.00005 -2.95119 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00001 0.00001 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000032 0.000004 NO Predicted change in Energy=-9.121734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632826 2.627173 2 9 0 -3.562654 -1.018481 1.751317 3 9 0 -6.953599 -0.906296 -1.480966 4 8 0 -0.769911 0.275773 -1.203432 5 7 0 -2.139022 1.986201 0.764107 6 7 0 1.556385 -1.068333 0.257611 7 7 0 -1.855433 2.696731 -0.349215 8 7 0 -3.726626 3.486169 0.631541 9 7 0 8.613787 0.927624 -1.746011 10 6 0 -1.497872 -0.216087 -0.101661 11 6 0 -0.873046 -1.582440 0.305181 12 6 0 -1.382051 0.793757 1.068236 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802270 -2.536166 -0.888728 15 6 0 0.489370 -1.405815 0.914330 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417778 -0.208036 -1.772166 18 6 0 2.655987 -0.964112 1.077922 19 6 0 -5.274484 -0.974162 0.158699 20 6 0 -4.752322 -0.367977 -2.134240 21 6 0 -3.261173 2.458895 1.325345 22 6 0 2.411947 -1.233517 2.402317 23 6 0 -5.660325 -0.748649 -1.156123 24 6 0 3.943136 -0.572106 0.491548 25 6 0 -2.836309 3.584683 -0.383302 26 6 0 5.139645 -0.645029 1.221744 27 6 0 3.983029 -0.109320 -0.832985 28 6 0 6.342572 -0.258853 0.652467 29 6 0 5.180569 0.278016 -1.414117 30 6 0 6.367989 0.206205 -0.671361 31 6 0 7.605731 0.603636 -1.263652 32 1 0 -1.530985 -2.008815 1.069292 33 1 0 -0.331573 1.063811 1.198855 34 1 0 -1.765720 0.383494 2.000947 35 1 0 -0.133836 -2.135187 -1.652065 36 1 0 -1.794029 -2.674821 -1.327203 37 1 0 -0.424430 -3.511173 -0.570234 38 1 0 -0.985529 1.225407 -1.277895 39 1 0 -2.686381 0.083469 -2.517744 40 1 0 -5.988707 -1.269842 0.918439 41 1 0 -5.088752 -0.202526 -3.151989 42 1 0 -3.687300 2.036032 2.224046 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900748 4.328117 -1.165722 45 1 0 5.137266 -1.017393 2.241144 46 1 0 3.057590 -0.055992 -1.396303 47 1 0 7.264191 -0.319599 1.222246 48 1 0 5.204238 0.637783 -2.437819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998358 3.468345 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869775 4.596699 6.344601 2.787308 1.350838 8 N 7.094598 4.644637 5.845493 4.734547 2.188142 9 N 9.345220 12.817346 15.677278 9.421948 11.092529 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593747 2.916477 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391093 2.829680 4.997056 15 C 1.749178 4.155655 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589231 18 C 2.536732 6.255230 9.944616 4.298682 5.638699 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884035 3.516317 5.730088 4.167387 1.340764 22 C 1.712524 6.013809 10.143984 5.040199 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079829 6.603928 25 C 7.016573 5.125748 6.190786 3.986414 2.087559 26 C 4.702747 8.726393 12.394332 6.453852 7.753180 27 C 4.966849 8.027610 10.984757 4.782883 6.664940 28 C 6.077123 9.994899 13.481799 7.370048 8.774404 29 C 6.285553 9.388547 12.192009 5.954209 7.825533 30 C 6.759501 10.294994 13.392454 7.158041 8.808984 31 C 8.184046 11.681357 14.639030 8.382273 10.049055 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241539 3.883431 7.410398 2.565955 2.075255 34 H 3.293395 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958512 6.931711 2.533494 5.181168 36 H 4.822395 3.917752 5.456417 3.125722 5.120324 37 H 3.893446 4.631583 7.088361 3.855030 5.911126 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780849 3.093390 5.749184 4.832936 2.128631 43 H 2.449393 6.824942 11.106638 6.073502 6.613418 44 H 7.958248 6.126447 6.627523 4.578579 3.128744 45 H 4.435290 8.713698 12.651302 6.959319 8.009218 46 H 4.893369 7.393344 10.047592 3.846691 5.986878 47 H 6.780743 10.862271 14.484376 8.413393 9.692628 48 H 7.109457 9.856494 12.292793 6.111074 8.123671 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602978 10.709125 12.825160 0.000000 10 C 3.191221 2.945105 4.383107 10.308134 0.000000 11 C 2.483688 4.438990 5.825825 10.025359 1.556551 12 C 3.571960 2.419622 3.596779 10.385311 1.549793 13 C 4.631441 3.311423 4.125870 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069504 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152310 4.297948 12.858974 2.570162 17 C 5.440809 3.592129 4.418184 12.085072 2.544934 18 C 1.375826 5.982591 7.793716 6.859202 4.382408 19 C 6.832234 5.042156 4.744891 14.146688 3.860733 20 C 6.783158 4.579380 4.853457 13.434366 3.840038 21 C 6.065498 2.199277 1.324123 12.360934 3.507293 22 C 2.314959 6.420928 7.943121 7.768010 4.753079 23 C 7.360825 5.196051 4.986844 14.384302 4.326838 24 C 2.448989 6.709365 8.678390 5.391739 5.484817 25 C 6.430948 1.323532 1.353616 11.833074 4.039379 26 C 3.734768 7.909892 9.799281 4.832232 6.781743 27 C 2.828021 6.495814 8.631985 4.832473 5.530507 28 C 4.870191 8.771894 10.743109 3.509821 7.876745 29 C 4.212129 7.515951 9.685819 3.509862 6.824093 30 C 5.063494 8.598324 10.693782 2.592089 7.897763 31 C 6.457886 9.732978 11.845804 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930005 2.141519 33 H 2.999394 2.717554 4.209044 9.418612 2.165580 34 H 4.022861 3.298845 3.917527 11.048527 2.202772 35 H 2.764396 5.292330 7.051429 9.268794 2.819094 36 H 4.039518 5.460202 6.747548 11.021599 2.763156 37 H 3.252141 6.374535 7.830170 10.137788 3.497060 38 H 3.752379 1.945245 4.033684 9.615336 1.929747 39 H 5.199068 3.496017 4.751682 11.357904 2.709196 40 H 7.576656 5.867248 5.274368 15.005365 4.724257 41 H 7.518833 5.168713 5.456827 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973306 3.908267 43 H 3.358842 7.255807 8.682594 7.738159 5.766177 44 H 7.142380 2.102567 2.149676 12.020175 4.873405 45 H 4.093862 8.330817 10.071816 5.636195 7.082082 46 H 2.452321 5.728148 7.917364 5.653417 4.738561 47 H 5.836966 9.733205 11.646067 3.491064 8.862122 48 H 4.845927 7.644638 9.863803 3.491079 7.148777 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440266 4.674961 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401064 22 C 3.912915 4.503780 6.154463 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006488 6.469742 6.135883 26 C 6.153965 6.680284 8.288286 6.583073 4.722114 27 C 5.200670 5.763182 6.971310 5.365797 4.115783 28 C 7.344225 7.807090 9.382642 7.655730 5.970266 29 C 6.562281 7.035342 8.236750 6.632496 5.501300 30 C 7.522332 7.964580 9.362870 7.679874 6.298507 31 C 8.895494 9.287306 10.656642 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618006 34 H 2.745431 1.088792 2.861020 4.219346 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711552 6.238410 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183225 6.978360 45 H 6.339643 6.867129 8.570015 6.883375 4.849148 46 H 4.546976 5.148440 6.111415 4.615995 3.709017 47 H 8.285554 8.718990 10.374764 8.627698 6.868252 48 H 7.027576 7.462972 8.476420 6.967910 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090431 6.840392 4.147332 4.709932 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602944 4.080658 7.279562 5.198223 4.728679 26 C 9.106651 9.076561 2.508199 10.473418 10.449421 27 C 8.053481 7.460814 2.478564 9.350558 8.835526 28 C 10.293005 10.057130 3.777475 11.649526 11.440031 29 C 9.369776 8.619514 3.758544 10.646587 9.979890 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612839 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189097 5.155994 35 H 4.550843 3.809542 4.075213 5.572532 4.968495 36 H 3.362122 2.986566 5.339830 4.148941 3.837230 37 H 4.552750 4.616869 4.323529 5.521847 5.572831 38 H 3.982395 2.866164 4.858447 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348070 4.591100 7.109975 3.980713 5.090009 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483710 4.605626 7.994931 5.958429 5.140006 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274647 6.488050 2.666037 8.525522 7.850899 47 H 11.234362 11.094297 4.655296 12.600713 12.476575 48 H 9.697071 8.688939 4.628184 10.915305 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860295 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229731 8.000321 0.000000 26 C 8.956496 3.029919 11.059130 1.403616 9.169650 27 C 7.983269 3.768196 9.669924 1.403621 7.768606 28 C 10.003541 4.411548 12.148269 2.425143 10.004871 29 C 9.139140 4.951279 10.892455 2.426007 8.733095 30 C 10.088717 5.212539 12.075888 2.799650 9.808985 31 C 11.324066 6.617389 13.335234 4.228203 10.894854 32 H 4.797869 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775306 6.101355 4.631376 3.889951 34 H 2.645771 4.497635 5.139727 5.981847 4.132604 35 H 6.304824 4.871554 5.719312 4.864154 6.452134 36 H 5.961842 5.803181 4.322922 6.375290 6.415503 37 H 6.876194 4.697745 5.948899 5.370393 7.496884 38 H 3.671091 5.579705 5.075967 5.536580 3.129196 39 H 4.554379 7.206553 3.375023 7.310001 4.103270 40 H 4.637725 8.530779 2.164090 9.965468 5.932837 41 H 5.519940 9.390088 2.146725 9.746125 5.204045 42 H 1.080769 6.922611 4.803417 8.247878 3.149725 43 H 7.584464 1.081201 9.808003 2.945849 8.443438 44 H 3.135173 8.478644 5.778314 8.578897 1.081216 45 H 9.135482 2.738621 11.322615 2.164558 9.573124 46 H 7.325216 4.029011 8.748686 2.148149 7.001338 47 H 10.886411 5.076622 13.148530 3.409852 10.947206 48 H 9.441453 5.892840 11.027406 3.411071 8.806569 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810320 6.134418 8.076448 7.512780 8.386297 33 H 5.731918 4.911252 6.825847 6.150512 7.008375 34 H 7.024891 6.428231 8.244720 7.741106 8.563287 35 H 6.187807 4.660859 7.125683 5.841495 6.979801 36 H 7.661137 6.340382 8.715519 7.574418 8.680378 37 H 6.510369 5.573808 7.606899 6.818072 7.743777 38 H 6.874917 5.163914 7.722072 6.239941 7.448549 39 H 8.704089 6.881614 9.575459 7.946367 9.241526 40 H 11.150005 10.190673 12.375511 11.514747 12.545681 41 H 11.133080 9.363957 12.047915 10.426412 11.729343 42 H 9.279422 8.531232 10.408395 9.745047 10.622640 43 H 2.927565 4.311144 4.259441 5.312236 5.292619 44 H 9.750902 8.196825 10.477837 9.042826 10.155985 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323250 3.300971 0.000000 34 H 9.926236 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501188 4.743112 4.520031 1.775663 37 H 9.049639 2.483865 4.905994 4.855766 1.774300 38 H 8.613742 4.033237 2.566723 3.473949 3.486972 39 H 10.381276 4.310386 4.507694 4.621278 3.491035 40 H 13.895329 4.521076 6.125988 4.662506 6.452583 41 H 12.859456 5.808581 6.569948 6.159442 5.525952 42 H 11.905811 4.726938 3.641035 2.544234 6.711961 43 H 6.626641 5.172323 4.590777 5.263125 5.934272 44 H 11.147531 6.857715 4.779914 5.184220 7.047456 45 H 4.583082 6.842640 5.943565 7.047793 6.647635 46 H 4.597639 5.563065 4.413075 5.915976 3.817547 47 H 2.673705 8.957230 7.720751 9.090655 8.141795 48 H 2.673388 8.041613 6.637176 8.267262 6.066449 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821908 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961068 6.180686 6.006824 4.954207 0.000000 41 H 4.505251 6.274433 4.731560 2.501089 4.303193 42 H 6.195803 7.016110 4.496696 5.224837 4.234369 43 H 6.849190 5.674888 6.556681 8.261252 9.376087 44 H 7.091688 8.242647 3.647939 4.459928 6.724312 45 H 7.970132 6.712320 7.409616 9.223251 11.207165 46 H 5.513732 4.974448 4.242973 5.854083 9.416313 47 H 9.700418 8.515517 8.757605 10.637852 13.290394 48 H 7.821927 7.237653 6.324867 7.910469 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432981 7.587234 0.000000 44 H 5.409192 4.166875 9.274838 0.000000 45 H 11.589708 9.337915 2.281241 10.236741 0.000000 46 H 8.334675 7.935807 4.777585 7.401039 4.298879 47 H 13.105070 11.246678 4.716163 11.429333 2.459447 48 H 10.351899 10.136446 6.332076 8.995976 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702158928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159573368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2708 1520. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001269 -0.000001783 -0.000001380 2 9 0.000000837 -0.000001206 0.000001023 3 9 -0.000000646 0.000000884 0.000002701 4 8 -0.000000523 0.000000745 0.000000665 5 7 0.000000283 -0.000000633 0.000002464 6 7 0.000000106 -0.000000170 -0.000001414 7 7 -0.000000014 0.000000221 0.000002629 8 7 0.000000385 -0.000000632 0.000004204 9 7 -0.000000840 0.000001225 -0.000003402 10 6 -0.000000050 0.000000011 0.000000504 11 6 0.000000093 -0.000000154 -0.000000620 12 6 0.000000519 -0.000000744 0.000001197 13 6 -0.000000294 0.000000263 0.000001147 14 6 -0.000000369 0.000000528 -0.000001321 15 6 0.000000528 -0.000000580 -0.000001128 16 6 0.000000218 -0.000000348 0.000001242 17 6 -0.000000761 0.000001107 0.000001590 18 6 0.000000393 -0.000000757 -0.000001907 19 6 0.000000253 -0.000000184 0.000001994 20 6 -0.000000939 0.000001357 0.000001987 21 6 0.000000504 -0.000000780 0.000003083 22 6 0.000001162 -0.000001536 -0.000001851 23 6 -0.000000660 0.000000677 0.000002133 24 6 0.000000316 -0.000000294 -0.000002150 25 6 -0.000000427 0.000000271 0.000003708 26 6 0.000000667 -0.000000742 -0.000002777 27 6 -0.000000358 0.000000616 -0.000002070 28 6 0.000000300 -0.000000361 -0.000003105 29 6 -0.000000612 0.000000944 -0.000002189 30 6 -0.000000313 0.000000513 -0.000002871 31 6 -0.000000640 0.000000873 -0.000003087 32 1 0.000000566 -0.000000740 -0.000000588 33 1 0.000000575 -0.000000804 0.000000893 34 1 0.000000940 -0.000001343 0.000001087 35 1 -0.000000745 0.000001064 -0.000001304 36 1 -0.000000562 0.000000846 -0.000000873 37 1 -0.000000224 0.000000366 -0.000002075 38 1 -0.000000623 0.000000823 0.000001278 39 1 -0.000001180 0.000001614 0.000001342 40 1 0.000000426 -0.000000691 0.000001985 41 1 -0.000001487 0.000002009 0.000002253 42 1 0.000001086 -0.000001483 0.000003024 43 1 0.000001539 -0.000002115 -0.000002197 44 1 -0.000000556 0.000000706 0.000004234 45 1 0.000001067 -0.000001398 -0.000003048 46 1 -0.000000646 0.000000910 -0.000001432 47 1 0.000000578 -0.000000721 -0.000003583 48 1 -0.000001143 0.000001626 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 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= 7.73D-12 DEPred=-9.12D-12 R=-8.48D-01 Trust test=-8.48D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00231 0.00354 0.00368 0.00640 Eigenvalues --- 0.00716 0.01034 0.01265 0.01427 0.01535 Eigenvalues --- 0.01812 0.01884 0.01920 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02167 0.02173 Eigenvalues --- 0.02182 0.02197 0.02204 0.02207 0.02223 Eigenvalues --- 0.02242 0.02245 0.02256 0.02268 0.02424 Eigenvalues --- 0.02479 0.02512 0.02731 0.02980 0.04068 Eigenvalues --- 0.04915 0.05144 0.05402 0.05619 0.05641 Eigenvalues --- 0.05680 0.05891 0.06251 0.06705 0.06772 Eigenvalues --- 0.07878 0.08534 0.08551 0.09160 0.12729 Eigenvalues --- 0.14570 0.15410 0.15549 0.15951 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16057 0.16106 0.16205 0.16338 0.17207 Eigenvalues --- 0.17734 0.19564 0.20519 0.21767 0.22122 Eigenvalues --- 0.22577 0.22772 0.23221 0.23941 0.24118 Eigenvalues --- 0.24500 0.24623 0.24960 0.24998 0.25065 Eigenvalues --- 0.25302 0.25685 0.25880 0.26592 0.27489 Eigenvalues --- 0.28055 0.28685 0.30301 0.31920 0.32157 Eigenvalues --- 0.33174 0.33681 0.34242 0.34452 0.34462 Eigenvalues --- 0.34594 0.34665 0.34893 0.35245 0.35344 Eigenvalues --- 0.35355 0.35414 0.35465 0.35514 0.35561 Eigenvalues --- 0.35593 0.35900 0.35954 0.36229 0.36301 Eigenvalues --- 0.37075 0.40890 0.41577 0.42335 0.42403 Eigenvalues --- 0.43107 0.44571 0.44916 0.45434 0.46283 Eigenvalues --- 0.46536 0.46739 0.47336 0.47444 0.47712 Eigenvalues --- 0.49044 0.49610 0.49718 0.50414 0.52131 Eigenvalues --- 0.52962 0.53774 0.55631 0.56318 0.61504 Eigenvalues --- 0.64384 0.67175 1.26063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.80428508D-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: 0.35927 0.64073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00199 D25 3.13252 -0.00000 -0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 0.00000 0.01768 D27 -3.13305 0.00000 -0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00968 -0.00000 -0.00000 0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 -0.00000 -0.00000 -0.00000 -0.93667 D31 1.22115 -0.00000 -0.00000 -0.00000 -0.00000 1.22115 D32 -3.01193 -0.00000 -0.00000 -0.00000 -0.00000 -3.01194 D33 -3.00733 -0.00000 -0.00000 -0.00000 -0.00000 -3.00733 D34 -0.84951 0.00000 -0.00000 -0.00000 -0.00000 -0.84951 D35 1.20059 -0.00000 -0.00000 -0.00000 -0.00000 1.20059 D36 1.16878 0.00000 -0.00000 -0.00000 -0.00000 1.16878 D37 -2.95658 0.00000 -0.00000 -0.00000 -0.00000 -2.95658 D38 -0.90648 -0.00000 -0.00000 -0.00000 -0.00000 -0.90648 D39 1.23626 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 0.00000 0.00000 -0.00000 0.00000 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 -0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 -0.00000 0.00000 -2.96720 D47 1.20570 0.00000 0.00000 -0.00000 0.00000 1.20570 D48 -3.05718 -0.00000 -0.00000 0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 -0.00000 0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 -0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 -0.00000 0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 -0.00000 0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 -0.00000 0.00000 -0.00000 2.17427 D54 1.11577 -0.00000 -0.00000 0.00000 0.00000 1.11577 D55 -0.98279 -0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 -0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 0.00000 -0.00000 0.00000 0.00000 -1.05360 D58 3.13102 0.00000 -0.00000 0.00000 -0.00000 3.13102 D59 1.03876 0.00000 -0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 -0.00000 0.00000 0.00000 -3.12178 D61 1.06284 -0.00000 -0.00000 0.00000 0.00000 1.06284 D62 -1.02942 0.00000 -0.00000 0.00000 0.00000 -1.02942 D63 1.87913 -0.00000 -0.00001 -0.00000 -0.00001 1.87913 D64 -1.25138 -0.00000 -0.00001 -0.00000 -0.00001 -1.25138 D65 -2.23767 -0.00000 -0.00001 -0.00000 -0.00001 -2.23767 D66 0.91501 -0.00000 -0.00001 -0.00000 -0.00001 0.91500 D67 -0.15533 -0.00000 -0.00001 -0.00000 -0.00001 -0.15533 D68 2.99735 -0.00000 -0.00001 -0.00000 -0.00001 2.99734 D69 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 -0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01976 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 -0.00000 0.00000 -0.00000 3.13663 D78 -0.00260 -0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96778 -0.00000 -0.00003 0.00000 -0.00003 -2.96781 D90 0.17585 -0.00000 -0.00003 0.00000 -0.00003 0.17582 D91 0.18837 -0.00000 -0.00003 0.00000 -0.00003 0.18834 D92 -2.95119 -0.00000 -0.00003 0.00000 -0.00003 -2.95122 D93 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.710984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627171 2 9 0 -3.562656 -1.018490 1.751312 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769910 0.275784 -1.203425 5 7 0 -2.139029 1.986199 0.764119 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855442 2.696735 -0.349200 8 7 0 -3.726638 3.486163 0.631559 9 7 0 8.613793 0.927602 -1.746020 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305177 12 6 0 -1.382055 0.793756 1.068243 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888735 15 6 0 0.489371 -1.405812 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974165 0.158691 20 6 0 -4.752318 -0.367968 -2.134245 21 6 0 -3.261181 2.458888 1.325359 22 6 0 2.411947 -1.233511 2.402316 23 6 0 -5.660323 -0.748647 -1.156130 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836321 3.584684 -0.383284 26 6 0 5.139643 -0.644995 1.221754 27 6 0 3.983038 -0.109358 -0.833000 28 6 0 6.342570 -0.258825 0.652476 29 6 0 5.180578 0.277972 -1.414134 30 6 0 6.367993 0.206194 -0.671367 31 6 0 7.605736 0.603619 -1.263659 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331578 1.063812 1.198865 34 1 0 -1.765725 0.383488 2.000952 35 1 0 -0.133832 -2.135175 -1.652071 36 1 0 -1.794025 -2.674812 -1.327211 37 1 0 -0.424425 -3.511165 -0.570245 38 1 0 -0.985531 1.225417 -1.277886 39 1 0 -2.686378 0.083483 -2.517743 40 1 0 -5.988707 -1.269851 0.918429 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687308 2.036020 2.224058 43 1 0 3.095249 -1.209148 3.239873 44 1 0 -2.900761 4.328121 -1.165700 45 1 0 5.137259 -1.017327 2.241166 46 1 0 3.057603 -0.056055 -1.396326 47 1 0 7.264185 -0.319545 1.222264 48 1 0 5.204252 0.637710 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998352 3.468345 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058256 4.821080 7 N 5.869769 4.596697 6.344597 2.787308 1.350838 8 N 7.094591 4.644635 5.845489 4.734548 2.188142 9 N 9.345221 12.817352 15.677277 9.421951 11.092548 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593741 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884029 3.516316 5.730087 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016567 5.125745 6.190781 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753172 27 C 4.966850 8.027620 10.984759 4.782893 6.664972 28 C 6.077123 9.994901 13.481798 7.370044 8.774402 29 C 6.285554 9.388557 12.192011 5.954218 7.825566 30 C 6.759502 10.294999 13.392454 7.158044 8.808999 31 C 8.184047 11.681364 14.639030 8.382276 10.049073 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565955 2.075255 34 H 3.293390 2.292776 6.379763 3.357273 2.058590 35 H 4.400746 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917750 5.456416 3.125724 5.120323 37 H 3.893451 4.631582 7.088360 3.855030 5.911125 38 H 5.145136 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780842 3.093389 5.749185 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073498 6.613416 44 H 7.958242 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959309 8.009195 46 H 4.893371 7.393357 10.047595 3.846711 5.986929 47 H 6.780743 10.862270 14.484374 8.413387 9.692616 48 H 7.109459 9.856506 12.292795 6.111088 8.123718 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709147 12.825185 0.000000 10 C 3.191223 2.945104 4.383107 10.308139 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125868 11.733496 1.531781 14 C 3.005306 5.365020 6.865245 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297945 12.858978 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146691 3.860733 20 C 6.783158 4.579376 4.853454 13.434365 3.840038 21 C 6.065504 2.199277 1.324123 12.360956 3.507293 22 C 2.314959 6.420925 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986841 14.384303 4.326838 24 C 2.448988 6.709375 8.678400 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833099 4.039379 26 C 3.734770 7.909884 9.799272 4.832232 6.781740 27 C 2.828019 6.495850 8.632022 4.832472 5.530518 28 C 4.870192 8.771892 10.743106 3.509821 7.876744 29 C 4.212127 7.515988 9.685858 3.509862 6.824103 30 C 5.063493 8.598341 10.693801 2.592089 7.897767 31 C 6.457886 9.732998 11.845827 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999402 2.717555 4.209044 9.418629 2.165580 34 H 4.022866 3.298845 3.917527 11.048541 2.202772 35 H 2.764394 5.292331 7.051429 9.268786 2.819095 36 H 4.039516 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137776 3.497060 38 H 3.752383 1.945245 4.033686 9.615346 1.929747 39 H 5.199068 3.496015 4.751682 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005369 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973326 3.908267 43 H 3.358842 7.255805 8.682591 7.738163 5.766175 44 H 7.142387 2.102567 2.149676 12.020202 4.873404 45 H 4.093866 8.330793 10.071788 5.636195 7.082075 46 H 2.452316 5.728205 7.917421 5.653417 4.738578 47 H 5.836968 9.733193 11.646053 3.491064 8.862118 48 H 4.845923 7.644691 9.863860 3.491079 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522070 24 C 4.924542 5.527734 6.982609 5.318038 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763207 6.971317 5.365780 4.115781 28 C 7.344226 7.807088 9.382641 7.655734 5.970267 29 C 6.562278 7.035367 8.236756 6.632480 5.501299 30 C 7.522331 7.964592 9.362872 7.679867 6.298507 31 C 8.895493 9.287319 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339648 6.867111 8.570010 6.883392 4.849152 46 H 4.546970 5.148479 6.111426 4.615966 3.709013 47 H 8.285557 8.718981 10.374761 8.627707 6.868254 48 H 7.027571 7.463006 8.476430 6.967886 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840397 4.147331 4.709932 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080655 7.279566 5.198219 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053489 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619517 3.758545 10.646593 9.979891 30 C 10.414188 9.856197 4.267154 11.731560 11.230806 31 C 11.753777 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155994 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866163 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109979 3.980714 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605622 7.994936 5.958424 5.140000 45 H 9.245809 9.484219 2.740926 10.618048 10.833726 46 H 7.274658 6.488056 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697081 8.688945 4.628184 10.915312 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860305 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229726 8.000331 0.000000 26 C 8.956488 3.029918 11.059129 1.403617 9.169641 27 C 7.983302 3.768198 9.669928 1.403621 7.768644 28 C 10.003538 4.411548 12.148268 2.425143 10.004868 29 C 9.139175 4.951282 10.892458 2.426007 8.733136 30 C 10.088734 5.212541 12.075889 2.799651 9.809005 31 C 11.324086 6.617391 13.335235 4.228203 10.894877 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631385 3.889952 34 H 2.645771 4.497635 5.139727 5.981854 4.132603 35 H 6.304824 4.871554 5.719311 4.864151 6.452135 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697748 5.948899 5.370388 7.496883 38 H 3.671092 5.579702 5.075966 5.536584 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103268 40 H 4.637724 8.530781 2.164090 9.965471 5.932832 41 H 5.519939 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922609 4.803419 8.247886 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778308 8.578908 1.081216 45 H 9.135457 2.738618 11.322613 2.164558 9.573098 46 H 7.325267 4.029014 8.748692 2.148149 7.001398 47 H 10.886398 5.076620 13.148528 3.409852 10.947192 48 H 9.441502 5.892844 11.027410 3.411071 8.806628 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386296 33 H 5.731911 4.911284 6.825845 6.150543 7.008390 34 H 7.024886 6.428254 8.244719 7.741128 8.563299 35 H 6.187814 4.660840 7.125687 5.841477 6.979794 36 H 7.661144 6.340367 8.715523 7.574403 8.680373 37 H 6.510379 5.573783 7.606904 6.818047 7.743767 38 H 6.874911 5.163935 7.722069 6.239962 7.448557 39 H 8.704086 6.881617 9.575456 7.946369 9.241526 40 H 11.150005 10.190679 12.375512 11.514753 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279413 8.531263 10.408393 9.745079 10.622656 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750893 8.196865 10.477834 9.042869 10.156006 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300970 0.000000 34 H 9.926249 2.578027 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775663 37 H 9.049627 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808582 6.569947 6.159442 5.525951 42 H 11.905829 4.726937 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590774 5.263124 5.934273 44 H 11.147555 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943543 7.047777 6.647652 46 H 4.597639 5.563060 4.413125 5.916011 3.817513 47 H 2.673705 8.957233 7.720741 9.090648 8.141804 48 H 2.673388 8.041608 6.637217 8.267293 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672330 2.394606 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234370 43 H 6.849191 5.674890 6.556678 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970148 6.712346 7.409601 9.223247 11.207163 46 H 5.513706 4.974406 4.243010 5.854089 9.416321 47 H 9.700427 8.515530 8.757596 10.637847 13.290393 48 H 7.821905 7.237617 6.324897 7.910474 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409186 4.166874 9.274835 0.000000 45 H 11.589706 9.337890 2.281231 10.236714 0.000000 46 H 8.334677 7.935854 4.777592 7.401101 4.298879 47 H 13.105067 11.246665 4.716161 11.429318 2.459447 48 H 10.351899 10.136491 6.332083 8.996040 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700364302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157778763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1997 882. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001735 -0.000001415 2 9 0.000000845 -0.000001207 0.000001036 3 9 -0.000000668 0.000000885 0.000002694 4 8 -0.000000563 0.000000772 0.000000584 5 7 0.000000343 -0.000000509 0.000002305 6 7 0.000000116 -0.000000172 -0.000001426 7 7 -0.000000200 0.000000192 0.000002697 8 7 0.000000240 -0.000000471 0.000004101 9 7 -0.000000769 0.000001247 -0.000003424 10 6 -0.000000029 0.000000035 0.000000578 11 6 0.000000169 -0.000000215 -0.000000611 12 6 0.000000496 -0.000000730 0.000001207 13 6 -0.000000207 0.000000258 0.000001145 14 6 -0.000000378 0.000000562 -0.000001268 15 6 0.000000441 -0.000000612 -0.000001120 16 6 0.000000235 -0.000000364 0.000001328 17 6 -0.000000814 0.000001113 0.000001500 18 6 0.000000533 -0.000000699 -0.000001823 19 6 0.000000096 -0.000000176 0.000001859 20 6 -0.000000984 0.000001338 0.000002015 21 6 0.000000613 -0.000000946 0.000003193 22 6 0.000001140 -0.000001575 -0.000001897 23 6 -0.000000534 0.000000682 0.000002190 24 6 0.000000256 -0.000000294 -0.000002202 25 6 -0.000000158 0.000000186 0.000003682 26 6 0.000000636 -0.000000762 -0.000002805 27 6 -0.000000347 0.000000603 -0.000001952 28 6 0.000000335 -0.000000327 -0.000003261 29 6 -0.000000522 0.000000978 -0.000002148 30 6 -0.000000219 0.000000528 -0.000002866 31 6 -0.000000870 0.000000810 -0.000003006 32 1 0.000000534 -0.000000737 -0.000000576 33 1 0.000000559 -0.000000808 0.000000885 34 1 0.000000945 -0.000001349 0.000001105 35 1 -0.000000743 0.000001070 -0.000001313 36 1 -0.000000582 0.000000839 -0.000000892 37 1 -0.000000219 0.000000355 -0.000002084 38 1 -0.000000601 0.000000812 0.000001293 39 1 -0.000001174 0.000001611 0.000001342 40 1 0.000000454 -0.000000684 0.000001999 41 1 -0.000001466 0.000002003 0.000002279 42 1 0.000001031 -0.000001515 0.000003094 43 1 0.000001542 -0.000002114 -0.000002218 44 1 -0.000000591 0.000000728 0.000004235 45 1 0.000001067 -0.000001449 -0.000003044 46 1 -0.000000662 0.000000948 -0.000001440 47 1 0.000000559 -0.000000756 -0.000003591 48 1 -0.000001159 0.000001650 -0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001464 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 0.000000026 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= -1.41D-11 DEPred=-1.71D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00275 0.00321 0.00368 0.00628 Eigenvalues --- 0.00722 0.01030 0.01227 0.01431 0.01534 Eigenvalues --- 0.01812 0.01884 0.01918 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02167 0.02170 Eigenvalues --- 0.02181 0.02197 0.02204 0.02206 0.02222 Eigenvalues --- 0.02243 0.02245 0.02256 0.02268 0.02425 Eigenvalues --- 0.02480 0.02512 0.02727 0.02994 0.04060 Eigenvalues --- 0.04915 0.05121 0.05383 0.05611 0.05640 Eigenvalues --- 0.05681 0.05901 0.06241 0.06699 0.06783 Eigenvalues --- 0.07879 0.08507 0.08554 0.09152 0.12698 Eigenvalues --- 0.14102 0.15337 0.15530 0.15952 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16012 Eigenvalues --- 0.16060 0.16108 0.16197 0.16335 0.17219 Eigenvalues --- 0.17650 0.19594 0.20514 0.21702 0.22125 Eigenvalues --- 0.22544 0.22766 0.23098 0.23903 0.24117 Eigenvalues --- 0.24391 0.24632 0.24962 0.25000 0.25062 Eigenvalues --- 0.25309 0.25655 0.25850 0.26581 0.27445 Eigenvalues --- 0.28041 0.28701 0.30311 0.31832 0.32088 Eigenvalues --- 0.33149 0.33650 0.34240 0.34451 0.34452 Eigenvalues --- 0.34543 0.34669 0.34894 0.35176 0.35343 Eigenvalues --- 0.35356 0.35398 0.35458 0.35514 0.35553 Eigenvalues --- 0.35590 0.35898 0.35952 0.36204 0.36292 Eigenvalues --- 0.37069 0.40593 0.41573 0.42322 0.42387 Eigenvalues --- 0.43113 0.44461 0.44859 0.45428 0.46250 Eigenvalues --- 0.46510 0.46555 0.47209 0.47429 0.47673 Eigenvalues --- 0.48999 0.49523 0.49635 0.49706 0.52121 Eigenvalues --- 0.52887 0.53729 0.55354 0.56296 0.61372 Eigenvalues --- 0.64202 0.67008 1.25908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.76094618D-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= 1.59377610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 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2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000023 0.000004 NO Predicted change in Energy=-4.976579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632826 2.627173 2 9 0 -3.562654 -1.018478 1.751318 3 9 0 -6.953599 -0.906297 -1.480966 4 8 0 -0.769911 0.275773 -1.203432 5 7 0 -2.139023 1.986201 0.764107 6 7 0 1.556385 -1.068333 0.257611 7 7 0 -1.855434 2.696732 -0.349216 8 7 0 -3.726629 3.486168 0.631540 9 7 0 8.613788 0.927623 -1.746011 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873046 -1.582439 0.305181 12 6 0 -1.382050 0.793758 1.068235 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802269 -2.536166 -0.888727 15 6 0 0.489370 -1.405815 0.914331 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417778 -0.208038 -1.772166 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974161 0.158699 20 6 0 -4.752321 -0.367978 -2.134241 21 6 0 -3.261174 2.458895 1.325344 22 6 0 2.411948 -1.233517 2.402317 23 6 0 -5.660325 -0.748649 -1.156123 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836312 3.584682 -0.383304 26 6 0 5.139647 -0.645033 1.221742 27 6 0 3.983029 -0.109316 -0.832984 28 6 0 6.342573 -0.258857 0.652466 29 6 0 5.180569 0.278020 -1.414115 30 6 0 6.367989 0.206205 -0.671361 31 6 0 7.605731 0.603635 -1.263651 32 1 0 -1.530984 -2.008814 1.069293 33 1 0 -0.331573 1.063813 1.198854 34 1 0 -1.765719 0.383496 2.000947 35 1 0 -0.133835 -2.135187 -1.652064 36 1 0 -1.794028 -2.674820 -1.327202 37 1 0 -0.424430 -3.511172 -0.570233 38 1 0 -0.985530 1.225407 -1.277896 39 1 0 -2.686381 0.083467 -2.517745 40 1 0 -5.988707 -1.269840 0.918440 41 1 0 -5.088752 -0.202529 -3.151990 42 1 0 -3.687300 2.036032 2.224045 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900751 4.328116 -1.165724 45 1 0 5.137267 -1.017401 2.241141 46 1 0 3.057590 -0.055985 -1.396300 47 1 0 7.264193 -0.319607 1.222244 48 1 0 5.204237 0.637791 -2.437816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998359 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687274 3.058255 4.821074 7 N 5.869777 4.596697 6.344600 2.787308 1.350838 8 N 7.094599 4.644634 5.845491 4.734547 2.188142 9 N 9.345219 12.817345 15.677277 9.421948 11.092529 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373430 2.395726 3.814250 12 C 3.593748 2.916476 6.358519 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110102 6.391093 2.829680 4.997056 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944616 4.298682 5.638700 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884036 3.516314 5.730087 4.167387 1.340764 22 C 1.712524 6.013809 10.143984 5.040199 5.810477 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079830 6.603929 25 C 7.016575 5.125745 6.190784 3.986414 2.087559 26 C 4.702747 8.726393 12.394332 6.453853 7.753183 27 C 4.966849 8.027610 10.984757 4.782882 6.664939 28 C 6.077123 9.994900 13.481799 7.370049 8.774407 29 C 6.285553 9.388547 12.192009 5.954209 7.825532 30 C 6.759501 10.294994 13.392454 7.158041 8.808985 31 C 8.184045 11.681357 14.639030 8.382272 10.049055 32 H 2.797423 2.360848 6.092955 3.311170 4.052530 33 H 3.241541 3.883431 7.410398 2.565955 2.075255 34 H 3.293396 2.292776 6.379763 3.357273 2.058591 35 H 4.400743 4.958513 6.931711 2.533494 5.181168 36 H 4.822395 3.917753 5.456417 3.125722 5.120324 37 H 3.893445 4.631584 7.088360 3.855030 5.911125 38 H 5.145143 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832825 40 H 6.972942 2.577324 2.611576 5.841840 5.044372 41 H 8.347116 5.199728 2.601012 4.762146 5.369102 42 H 5.780849 3.093387 5.749184 4.832936 2.128630 43 H 2.449393 6.824943 11.106638 6.073503 6.613420 44 H 7.958250 6.126444 6.627520 4.578578 3.128744 45 H 4.435291 8.713699 12.651303 6.959320 8.009223 46 H 4.893369 7.393343 10.047591 3.846690 5.986874 47 H 6.780743 10.862272 14.484376 8.413394 9.692632 48 H 7.109457 9.856493 12.292792 6.111073 8.123669 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709126 12.825162 0.000000 10 C 3.191221 2.945105 4.383107 10.308133 0.000000 11 C 2.483688 4.438990 5.825824 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385311 1.549793 13 C 4.631440 3.311422 4.125868 11.733493 1.531781 14 C 3.005308 5.365020 6.865245 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152308 4.297945 12.858974 2.570162 17 C 5.440809 3.592129 4.418184 12.085072 2.544934 18 C 1.375826 5.982593 7.793717 6.859202 4.382408 19 C 6.832234 5.042155 4.744888 14.146688 3.860733 20 C 6.783158 4.579379 4.853456 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360935 3.507293 22 C 2.314960 6.420929 7.943122 7.768009 4.753079 23 C 7.360825 5.196051 4.986842 14.384302 4.326838 24 C 2.448989 6.709367 8.678391 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833077 4.039379 26 C 3.734768 7.909896 9.799285 4.832232 6.781744 27 C 2.828022 6.495813 8.631984 4.832472 5.530507 28 C 4.870190 8.771898 10.743113 3.509820 7.876745 29 C 4.212130 7.515951 9.685819 3.509862 6.824093 30 C 5.063493 8.598325 10.693784 2.592089 7.897763 31 C 6.457886 9.732979 11.845806 1.163537 9.213997 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999395 2.717554 4.209044 9.418612 2.165580 34 H 4.022860 3.298845 3.917527 11.048526 2.202772 35 H 2.764396 5.292330 7.051429 9.268793 2.819095 36 H 4.039518 5.460201 6.747547 11.021598 2.763156 37 H 3.252141 6.374535 7.830168 10.137788 3.497060 38 H 3.752380 1.945245 4.033684 9.615336 1.929747 39 H 5.199068 3.496018 4.751682 11.357903 2.709196 40 H 7.576656 5.867247 5.274364 15.005365 4.724257 41 H 7.518832 5.168713 5.456827 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973307 3.908266 43 H 3.358842 7.255810 8.682596 7.738159 5.766178 44 H 7.142381 2.102567 2.149676 12.020178 4.873404 45 H 4.093861 8.330822 10.071822 5.636195 7.082083 46 H 2.452322 5.728144 7.917360 5.653416 4.738560 47 H 5.836966 9.733210 11.646073 3.491063 8.862123 48 H 4.845927 7.644636 9.863801 3.491079 7.148776 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740725 4.792099 2.440266 4.674960 6.151928 21 C 4.803777 2.523864 3.402080 5.991573 5.401064 22 C 3.912915 4.503780 6.154463 4.781115 2.437231 23 C 5.074313 5.062650 2.795194 5.183379 6.522070 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006486 6.469741 6.135884 26 C 6.153965 6.680286 8.288287 6.583072 4.722114 27 C 5.200670 5.763181 6.971310 5.365798 4.115783 28 C 7.344224 7.807091 9.382642 7.655729 5.970266 29 C 6.562281 7.035341 8.236750 6.632497 5.501300 30 C 7.522331 7.964580 9.362870 7.679873 6.298507 31 C 8.895494 9.287306 10.656642 8.982949 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618007 34 H 2.745431 1.088792 2.861020 4.219346 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728876 39 H 3.745976 3.881371 2.131164 3.614699 4.907392 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969447 2.862398 3.711552 6.238409 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419487 4.448450 4.798543 7.183224 6.978360 45 H 6.339643 6.867132 8.570016 6.883373 4.849148 46 H 4.546977 5.148437 6.111414 4.615998 3.709017 47 H 8.285554 8.718992 10.374765 8.627696 6.868252 48 H 7.027576 7.462969 8.476420 6.967912 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090431 6.840393 4.147330 4.709932 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080657 7.279563 5.198220 4.728678 26 C 9.106652 9.076561 2.508199 10.473418 10.449421 27 C 8.053481 7.460814 2.478564 9.350558 8.835526 28 C 10.293006 10.057131 3.777475 11.649527 11.440032 29 C 9.369776 8.619513 3.758544 10.646587 9.979890 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695679 13.054212 12.426721 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189098 5.155995 35 H 4.550844 3.809542 4.075212 5.572532 4.968494 36 H 3.362122 2.986565 5.339830 4.148941 3.837229 37 H 4.552750 4.616868 4.323529 5.521846 5.572830 38 H 3.982394 2.866164 4.858448 5.029615 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348069 4.591100 7.109976 3.980712 5.090009 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483707 4.605624 7.994933 5.958426 5.140004 45 H 9.245813 9.484224 2.740925 10.618050 10.833729 46 H 7.274646 6.488049 2.666037 8.525521 7.850898 47 H 11.234363 11.094297 4.655296 12.600713 12.476576 48 H 9.697071 8.688939 4.628184 10.915305 10.011832 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860297 2.536344 9.745381 0.000000 25 C 2.089828 7.649768 5.229728 8.000323 0.000000 26 C 8.956499 3.029919 11.059130 1.403616 9.169655 27 C 7.983267 3.768195 9.669924 1.403621 7.768606 28 C 10.003544 4.411548 12.148270 2.425143 10.004876 29 C 9.139139 4.951279 10.892455 2.426007 8.733095 30 C 10.088718 5.212539 12.075888 2.799650 9.808988 31 C 11.324067 6.617389 13.335234 4.228202 10.894857 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775308 6.101355 4.631376 3.889951 34 H 2.645771 4.497636 5.139728 5.981846 4.132604 35 H 6.304823 4.871553 5.719313 4.864153 6.452134 36 H 5.961841 5.803181 4.322922 6.375289 6.415502 37 H 6.876193 4.697745 5.948898 5.370393 7.496883 38 H 3.671091 5.579707 5.075967 5.536581 3.129196 39 H 4.554380 7.206553 3.375023 7.310001 4.103270 40 H 4.637723 8.530780 2.164090 9.965469 5.932834 41 H 5.519940 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922612 4.803417 8.247878 3.149725 43 H 7.584466 1.081201 9.808004 2.945849 8.443441 44 H 3.135173 8.478646 5.778311 8.578900 1.081216 45 H 9.135487 2.738622 11.322616 2.164558 9.573131 46 H 7.325212 4.029011 8.748686 2.148149 7.001335 47 H 10.886416 5.076622 13.148531 3.409852 10.947212 48 H 9.441450 5.892840 11.027405 3.411071 8.806567 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810320 6.134419 8.076448 7.512780 8.386297 33 H 5.731921 4.911251 6.825849 6.150511 7.008375 34 H 7.024892 6.428229 8.244721 7.741104 8.563286 35 H 6.187805 4.660860 7.125682 5.841496 6.979800 36 H 7.661136 6.340383 8.715518 7.574419 8.680378 37 H 6.510367 5.573810 7.606897 6.818074 7.743777 38 H 6.874920 5.163914 7.722074 6.239941 7.448550 39 H 8.704090 6.881614 9.575460 7.946366 9.241526 40 H 11.150005 10.190673 12.375512 11.514747 12.545681 41 H 11.133080 9.363956 12.047915 10.426412 11.729343 42 H 9.279424 8.531231 10.408398 9.745046 10.622641 43 H 2.927565 4.311143 4.259442 5.312235 5.292619 44 H 9.750908 8.196825 10.477842 9.042826 10.155988 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323249 3.300972 0.000000 34 H 9.926235 2.578028 1.778471 0.000000 35 H 8.219056 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501188 4.743112 4.520031 1.775663 37 H 9.049638 2.483865 4.905994 4.855766 1.774300 38 H 8.613742 4.033237 2.566723 3.473949 3.486972 39 H 10.381275 4.310385 4.507694 4.621278 3.491034 40 H 13.895329 4.521076 6.125989 4.662507 6.452584 41 H 12.859456 5.808580 6.569948 6.159443 5.525952 42 H 11.905811 4.726937 3.641035 2.544234 6.711960 43 H 6.626641 5.172323 4.590778 5.263125 5.934272 44 H 11.147534 6.857714 4.779914 5.184219 7.047456 45 H 4.583082 6.842639 5.943570 7.047795 6.647632 46 H 4.597639 5.563066 4.413071 5.915973 3.817550 47 H 2.673705 8.957229 7.720755 9.090657 8.141793 48 H 2.673387 8.041613 6.637172 8.267259 6.066451 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821908 0.000000 39 H 3.133980 4.672329 2.394608 0.000000 40 H 4.961069 6.180687 6.006824 4.954207 0.000000 41 H 4.505250 6.274431 4.731560 2.501089 4.303193 42 H 6.195802 7.016109 4.496696 5.224837 4.234368 43 H 6.849190 5.674888 6.556682 8.261252 9.376087 44 H 7.091687 8.242646 3.647939 4.459928 6.724308 45 H 7.970130 6.712317 7.409619 9.223252 11.207165 46 H 5.513735 4.974452 4.242970 5.854082 9.416313 47 H 9.700416 8.515514 8.757607 10.637852 13.290395 48 H 7.821929 7.237656 6.324865 7.910469 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432981 7.587234 0.000000 44 H 5.409190 4.166874 9.274840 0.000000 45 H 11.589708 9.337919 2.281242 10.236748 0.000000 46 H 8.334675 7.935803 4.777585 7.401036 4.298879 47 H 13.105070 11.246682 4.716164 11.429340 2.459447 48 H 10.351899 10.136443 6.332076 8.995974 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702589730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160004091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2873 1204. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001244 -0.000001758 -0.000001388 2 9 0.000000835 -0.000001206 0.000001017 3 9 -0.000000666 0.000000884 0.000002693 4 8 -0.000000528 0.000000745 0.000000616 5 7 0.000000346 -0.000000629 0.000002408 6 7 0.000000133 -0.000000156 -0.000001367 7 7 -0.000000108 0.000000213 0.000002626 8 7 0.000000353 -0.000000542 0.000004077 9 7 -0.000000844 0.000001222 -0.000003395 10 6 -0.000000041 0.000000017 0.000000555 11 6 0.000000133 -0.000000161 -0.000000610 12 6 0.000000540 -0.000000759 0.000001195 13 6 -0.000000239 0.000000271 0.000001147 14 6 -0.000000372 0.000000531 -0.000001289 15 6 0.000000510 -0.000000612 -0.000001148 16 6 0.000000232 -0.000000365 0.000001335 17 6 -0.000000799 0.000001116 0.000001520 18 6 0.000000482 -0.000000727 -0.000001894 19 6 0.000000160 -0.000000182 0.000001917 20 6 -0.000000977 0.000001346 0.000001997 21 6 0.000000539 -0.000000808 0.000003108 22 6 0.000001167 -0.000001549 -0.000001924 23 6 -0.000000569 0.000000685 0.000002160 24 6 0.000000246 -0.000000299 -0.000002171 25 6 -0.000000367 0.000000260 0.000003779 26 6 0.000000605 -0.000000758 -0.000002788 27 6 -0.000000390 0.000000590 -0.000001974 28 6 0.000000293 -0.000000394 -0.000003022 29 6 -0.000000728 0.000000944 -0.000002241 30 6 -0.000000323 0.000000501 -0.000002839 31 6 -0.000000473 0.000000932 -0.000003179 32 1 0.000000550 -0.000000732 -0.000000579 33 1 0.000000569 -0.000000809 0.000000890 34 1 0.000000931 -0.000001352 0.000001100 35 1 -0.000000742 0.000001070 -0.000001311 36 1 -0.000000575 0.000000839 -0.000000886 37 1 -0.000000221 0.000000360 -0.000002084 38 1 -0.000000627 0.000000828 0.000001290 39 1 -0.000001172 0.000001621 0.000001340 40 1 0.000000443 -0.000000690 0.000001995 41 1 -0.000001473 0.000002008 0.000002271 42 1 0.000001050 -0.000001514 0.000003081 43 1 0.000001543 -0.000002111 -0.000002203 44 1 -0.000000566 0.000000701 0.000004248 45 1 0.000001069 -0.000001404 -0.000003043 46 1 -0.000000630 0.000000915 -0.000001438 47 1 0.000000593 -0.000000721 -0.000003574 48 1 -0.000001138 0.000001634 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000034 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= 1.27D-11 DEPred=-4.98D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00232 0.00343 0.00368 0.00640 Eigenvalues --- 0.00715 0.01031 0.01256 0.01432 0.01534 Eigenvalues --- 0.01812 0.01885 0.01922 0.02044 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02167 0.02174 Eigenvalues --- 0.02182 0.02197 0.02204 0.02209 0.02223 Eigenvalues --- 0.02243 0.02246 0.02256 0.02268 0.02423 Eigenvalues --- 0.02476 0.02511 0.02731 0.02991 0.04065 Eigenvalues --- 0.04911 0.05129 0.05397 0.05619 0.05641 Eigenvalues --- 0.05680 0.05894 0.06245 0.06704 0.06777 Eigenvalues --- 0.07877 0.08533 0.08570 0.09162 0.12720 Eigenvalues --- 0.14579 0.15371 0.15503 0.15953 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16012 Eigenvalues --- 0.16059 0.16110 0.16199 0.16337 0.17208 Eigenvalues --- 0.17740 0.19579 0.20528 0.21731 0.22110 Eigenvalues --- 0.22574 0.22764 0.23222 0.23954 0.24122 Eigenvalues --- 0.24481 0.24628 0.24960 0.25000 0.25070 Eigenvalues --- 0.25297 0.25681 0.25882 0.26582 0.27474 Eigenvalues --- 0.28027 0.28688 0.30332 0.31929 0.32151 Eigenvalues --- 0.33150 0.33668 0.34239 0.34452 0.34461 Eigenvalues --- 0.34593 0.34668 0.34894 0.35238 0.35343 Eigenvalues --- 0.35357 0.35408 0.35466 0.35519 0.35562 Eigenvalues --- 0.35593 0.35903 0.35958 0.36236 0.36278 Eigenvalues --- 0.37091 0.41061 0.41630 0.42327 0.42404 Eigenvalues --- 0.43123 0.44558 0.44877 0.45427 0.46247 Eigenvalues --- 0.46533 0.46700 0.47278 0.47433 0.47731 Eigenvalues --- 0.49039 0.49588 0.49698 0.50100 0.52122 Eigenvalues --- 0.52918 0.53756 0.55535 0.56325 0.61425 Eigenvalues --- 0.64139 0.67181 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.78181828D-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= 1.40905839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13345 0.00000 0.00000 0.00001 0.00001 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.848656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632782 2.627173 2 9 0 -3.562663 -1.018510 1.751298 3 9 0 -6.953582 -0.906300 -1.481011 4 8 0 -0.769906 0.275818 -1.203402 5 7 0 -2.139055 1.986195 0.764155 6 7 0 1.556395 -1.068327 0.257605 7 7 0 -1.855466 2.696750 -0.349152 8 7 0 -3.726688 3.486134 0.631595 9 7 0 8.613816 0.927527 -1.746049 10 6 0 -1.497874 -0.216068 -0.101649 11 6 0 -0.873038 -1.582424 0.305173 12 6 0 -1.382071 0.793756 1.068267 13 6 0 -2.971753 -0.418641 -0.466335 14 6 0 -0.802256 -2.536132 -0.888749 15 6 0 0.489376 -1.405797 0.914325 16 6 0 -3.934345 -0.803639 0.467645 17 6 0 -3.417765 -0.208004 -1.772170 18 6 0 2.655994 -0.964093 1.077919 19 6 0 -5.274480 -0.974180 0.158666 20 6 0 -4.752304 -0.367950 -2.134258 21 6 0 -3.261222 2.458858 1.325387 22 6 0 2.411947 -1.233477 2.402317 23 6 0 -5.660313 -0.748648 -1.156154 24 6 0 3.943146 -0.572106 0.491541 25 6 0 -2.836360 3.584682 -0.383236 26 6 0 5.139642 -0.644931 1.221771 27 6 0 3.983060 -0.109438 -0.833033 28 6 0 6.342572 -0.258778 0.652487 29 6 0 5.180604 0.277872 -1.414173 30 6 0 6.368009 0.206157 -0.671385 31 6 0 7.605755 0.603561 -1.263683 32 1 0 -1.530974 -2.008814 1.069279 33 1 0 -0.331596 1.063821 1.198896 34 1 0 -1.765739 0.383474 2.000970 35 1 0 -0.133827 -2.135137 -1.652082 36 1 0 -1.794014 -2.674789 -1.327224 37 1 0 -0.424407 -3.511140 -0.570269 38 1 0 -0.985536 1.225450 -1.277854 39 1 0 -2.686365 0.083522 -2.517737 40 1 0 -5.988707 -1.269880 0.918396 41 1 0 -5.088728 -0.202484 -3.152006 42 1 0 -3.687351 2.035971 2.224075 43 1 0 3.095246 -1.209108 3.239876 44 1 0 -2.900803 4.328129 -1.165644 45 1 0 5.137248 -1.017194 2.241208 46 1 0 3.057632 -0.056184 -1.396376 47 1 0 7.264179 -0.319448 1.222293 48 1 0 5.204288 0.637546 -2.437908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545594 4.266735 6.301771 0.000000 5 N 4.998324 3.468338 6.048717 2.944697 0.000000 6 N 2.562171 5.332762 8.687275 3.058259 4.821105 7 N 5.869740 4.596691 6.344593 2.787310 1.350838 8 N 7.094565 4.644617 5.845463 4.734543 2.188142 9 N 9.345223 12.817376 15.677278 9.421965 11.092616 10 C 3.815759 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105375 6.373430 2.395725 3.814250 12 C 3.593715 2.916474 6.358518 2.409043 1.444791 13 C 4.998392 2.372112 4.137916 2.423565 2.826788 14 C 3.952753 4.110094 6.391083 2.829685 4.997056 15 C 1.749179 4.155663 7.834843 2.983017 4.293812 16 C 5.235030 1.353545 3.594940 3.737820 3.330790 17 C 6.233267 3.618389 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944617 4.298674 5.638718 19 C 6.554761 2.338538 2.347879 4.869180 4.354461 20 C 7.394404 4.115340 2.358427 4.140099 4.557616 21 C 5.884003 3.516299 5.730069 4.167384 1.340765 22 C 1.712524 6.013817 10.143985 5.040176 5.810464 23 C 7.505983 3.595309 1.342733 4.996783 4.854504 24 C 3.975730 7.623873 11.078869 5.079830 6.603969 25 C 7.016538 5.125733 6.190764 3.986412 2.087559 26 C 4.702747 8.726400 12.394330 6.453836 7.753171 27 C 4.966852 8.027646 10.984762 4.782916 6.665057 28 C 6.077124 9.994911 13.481796 7.370038 8.774416 29 C 6.285557 9.388585 12.192014 5.954242 7.825656 30 C 6.759504 10.295020 13.392455 7.158053 8.809055 31 C 8.184049 11.681386 14.639030 8.382288 10.049135 32 H 2.797427 2.360849 6.092963 3.311170 4.052525 33 H 3.241501 3.883432 7.410397 2.565950 2.075255 34 H 3.293366 2.292778 6.379768 3.357272 2.058590 35 H 4.400758 4.958505 6.931693 2.533499 5.181170 36 H 4.822407 3.917739 5.456404 3.125734 5.120322 37 H 3.893473 4.631579 7.088355 3.855033 5.911125 38 H 5.145112 4.566476 6.340600 0.976647 2.465591 39 H 6.426988 4.495224 4.501521 2.331795 3.832823 40 H 6.972948 2.577325 2.611576 5.841840 5.044367 41 H 8.347110 5.199728 2.601012 4.762148 5.369097 42 H 5.780819 3.093367 5.749165 4.832931 2.128630 43 H 2.449391 6.824949 11.106638 6.073478 6.613400 44 H 7.958213 6.126432 6.627498 4.578578 3.128744 45 H 4.435290 8.713694 12.651300 6.959289 8.009159 46 H 4.893373 7.393391 10.047601 3.846754 5.987050 47 H 6.780742 10.862276 14.484370 8.413374 9.692610 48 H 7.109462 9.856540 12.292799 6.111125 8.123838 6 7 8 9 10 6 N 0.000000 7 N 5.117105 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709217 12.825275 0.000000 10 C 3.191233 2.945104 4.383099 10.308158 0.000000 11 C 2.483688 4.438990 5.825817 10.025356 1.556551 12 C 3.571989 2.419622 3.596778 10.385375 1.549793 13 C 4.631447 3.311418 4.125851 11.733509 1.531780 14 C 3.005297 5.365023 6.865234 10.069473 2.546784 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501128 4.152303 4.297925 12.858994 2.570161 17 C 5.440810 3.592124 4.418164 12.085075 2.544934 18 C 1.375826 5.982606 7.793738 6.859203 4.382412 19 C 6.832240 5.042149 4.744863 14.146702 3.860733 20 C 6.783157 4.579373 4.853431 13.434364 3.840037 21 C 6.065528 2.199278 1.324123 12.361036 3.507286 22 C 2.314959 6.420910 7.943112 7.768014 4.753069 23 C 7.360828 5.196044 4.986816 14.384307 4.326838 24 C 2.448988 6.709404 8.678438 5.391740 5.484828 25 C 6.430978 1.323532 1.353617 11.833184 4.039374 26 C 3.734774 7.909878 9.799275 4.832232 6.781738 27 C 2.828014 6.495939 8.632119 4.832473 5.530545 28 C 4.870194 8.771902 10.743128 3.509820 7.876746 29 C 4.212123 7.516084 9.685967 3.509863 6.824130 30 C 5.063493 8.598397 10.693872 2.592089 7.897783 31 C 6.457885 9.733063 11.845909 1.163537 9.214020 32 H 3.327939 4.925401 5.933564 10.930001 2.141519 33 H 2.999433 2.717552 4.209047 9.418687 2.165579 34 H 4.022887 3.298845 3.917526 11.048588 2.202773 35 H 2.764387 5.292334 7.051420 9.268764 2.819094 36 H 4.039510 5.460205 6.747531 11.021570 2.763158 37 H 3.252120 6.374537 7.830158 10.137735 3.497061 38 H 3.752394 1.945248 4.033683 9.615379 1.929747 39 H 5.199067 3.496014 4.751667 11.357902 2.709197 40 H 7.576664 5.867241 5.274340 15.005383 4.724256 41 H 7.518829 5.168707 5.456802 13.820757 4.711592 42 H 6.403167 3.227062 2.154185 12.973405 3.908258 43 H 3.358843 7.255784 8.682580 7.738170 5.766165 44 H 7.142409 2.102567 2.149676 12.020292 4.873400 45 H 4.093874 8.330751 10.071752 5.636193 7.082064 46 H 2.452305 5.728339 7.917555 5.653417 4.738620 47 H 5.836972 9.733182 11.646052 3.491063 8.862115 48 H 4.845917 7.644825 9.864006 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070264 1.395395 3.827705 4.486807 17 C 3.560901 3.635334 1.395886 3.611302 4.890574 18 C 3.665179 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851553 5.829182 20 C 4.740725 4.792098 2.440266 4.674954 6.151927 21 C 4.803771 2.523864 3.402067 5.991564 5.401067 22 C 3.912915 4.503769 6.154458 4.781122 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924542 5.527760 6.982615 5.318029 3.578032 25 C 5.570236 3.465702 4.006474 6.469736 6.135884 26 C 6.153971 6.680278 8.288282 6.583090 4.722119 27 C 5.200662 5.763274 6.971333 5.365742 4.115778 28 C 7.344229 7.807100 9.382641 7.655737 5.970269 29 C 6.562273 7.035434 8.236773 6.632442 5.501296 30 C 7.522330 7.964634 9.362882 7.679849 6.298507 31 C 8.895492 9.287366 10.656656 8.982922 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455591 4.188012 2.618013 34 H 2.745432 1.088792 2.861023 4.219345 3.076984 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703082 3.786092 3.728871 39 H 3.745978 3.881371 2.131165 3.614700 4.907388 40 H 5.161762 5.049966 3.426967 5.636350 6.479510 41 H 5.623910 5.704604 3.426534 5.379786 7.007015 42 H 4.969439 2.862396 3.711537 6.238395 5.568327 43 H 4.949659 5.364113 7.153273 5.830699 3.498204 44 H 6.419484 4.448450 4.798531 7.183220 6.978360 45 H 6.339658 6.867085 8.570003 6.883423 4.849159 46 H 4.546961 5.148575 6.111451 4.615903 3.709007 47 H 8.285561 8.718978 10.374758 8.627720 6.868257 48 H 7.027564 7.463094 8.476453 6.967832 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751683 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096687 2.428515 0.000000 21 C 3.439870 4.090417 6.840415 4.147312 4.709916 22 C 6.648545 7.243168 1.373374 8.011390 8.523858 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232395 9.085558 25 C 4.602927 4.080642 7.279580 5.198203 4.728659 26 C 9.106653 9.076552 2.508200 10.473420 10.449413 27 C 8.053508 7.460824 2.478564 9.350577 8.835531 28 C 10.293011 10.057123 3.777476 11.649531 11.440024 29 C 9.369803 8.619523 3.758545 10.646607 9.979893 30 C 10.414201 9.856197 4.267154 11.731570 11.230804 31 C 11.753792 11.065043 5.695680 13.054225 12.426719 32 H 2.755105 3.857036 4.315346 3.989175 4.830326 33 H 4.123340 4.468692 3.612861 5.446800 5.718613 34 H 2.909154 4.161204 4.713775 4.189102 5.155999 35 H 4.550832 3.809530 4.075211 5.572517 4.968479 36 H 3.362109 2.986566 5.339828 4.148926 3.837225 37 H 4.552746 4.616867 4.323521 5.521841 5.572827 38 H 3.982392 2.866161 4.858447 5.029613 4.178624 39 H 3.355147 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348050 4.591086 7.109999 3.980691 5.089993 43 H 7.567352 8.279017 2.219692 8.921959 9.548450 44 H 5.483693 4.605608 7.994948 5.958408 5.139983 45 H 9.245807 9.484210 2.740928 10.618047 10.833719 46 H 7.274683 6.488069 2.666036 8.525548 7.850910 47 H 11.234362 11.094285 4.655296 12.600712 12.476564 48 H 9.697106 8.688956 4.628184 10.915330 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711876 8.835110 0.000000 24 C 7.860342 2.536345 9.745383 0.000000 25 C 2.089828 7.649751 5.229710 8.000364 0.000000 26 C 8.956492 3.029916 11.059128 1.403617 9.169638 27 C 7.983392 3.768202 9.669934 1.403621 7.768740 28 C 10.003560 4.411548 12.148267 2.425144 10.004884 29 C 9.139273 4.951286 10.892465 2.426007 8.733243 30 C 10.088798 5.212543 12.075892 2.799651 9.809070 31 C 11.324160 6.617394 13.335238 4.228204 10.894954 32 H 4.797858 4.233765 4.857161 5.688928 5.924613 33 H 3.247281 3.775292 6.101354 4.631418 3.889952 34 H 2.645771 4.497629 5.139732 5.981879 4.132603 35 H 6.304817 4.871561 5.719296 4.864144 6.452130 36 H 5.961827 5.803186 4.322910 6.375280 6.415495 37 H 6.876184 4.697757 5.948894 5.370370 7.496879 38 H 3.671090 5.579684 5.075964 5.536595 3.129196 39 H 4.554370 7.206539 3.375023 7.309995 4.103257 40 H 4.637705 8.530788 2.164089 9.965481 5.932817 41 H 5.519924 9.390079 2.146726 9.746118 5.204025 42 H 1.080769 6.922608 4.803398 8.247923 3.149725 43 H 7.584453 1.081201 9.808003 2.945853 8.443418 44 H 3.135173 8.478628 5.778291 8.578941 1.081216 45 H 9.135424 2.738613 11.322611 2.164559 9.573056 46 H 7.325391 4.029019 8.748702 2.148149 7.001536 47 H 10.886399 5.076619 13.148525 3.409852 10.947184 48 H 9.441632 5.892849 11.027419 3.411072 8.806776 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076452 7.512772 8.386294 33 H 5.731911 4.911368 6.825859 6.150626 7.008441 34 H 7.024888 6.428314 8.244732 7.741191 8.563339 35 H 6.187828 4.660799 7.125693 5.841436 6.979777 36 H 7.661154 6.340334 8.715526 7.574369 8.680357 37 H 6.510391 5.573722 7.606904 6.817985 7.743735 38 H 6.874900 5.163985 7.722067 6.240013 7.448583 39 H 8.704076 6.881620 9.575448 7.946372 9.241523 40 H 11.150011 10.190695 12.375519 11.514769 12.545697 41 H 11.133069 9.363953 12.047902 10.426407 11.729334 42 H 9.279420 8.531348 10.408416 9.745172 10.622719 43 H 2.927559 4.311158 4.259441 5.312251 5.292628 44 H 9.750889 8.196964 10.477849 9.042980 10.156073 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323321 3.300968 0.000000 34 H 9.926293 2.578023 1.778471 0.000000 35 H 8.219029 3.061664 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520027 1.775663 37 H 9.049590 2.483866 4.905999 4.855765 1.774300 38 H 8.613781 4.033237 2.566720 3.473950 3.486976 39 H 10.381273 4.310392 4.507692 4.621281 3.491025 40 H 13.895346 4.521081 6.125989 4.662511 6.452569 41 H 12.859446 5.808588 6.569945 6.159446 5.525936 42 H 11.905902 4.726923 3.641038 2.544232 6.711950 43 H 6.626651 5.172324 4.590757 5.263114 5.934281 44 H 11.147636 6.857708 4.779915 5.184219 7.047453 45 H 4.583081 6.842654 5.943509 7.047753 6.647686 46 H 4.597639 5.563050 4.413244 5.916094 3.817439 47 H 2.673705 8.957237 7.720737 9.090647 8.141821 48 H 2.673388 8.041600 6.637324 8.267373 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821911 0.000000 39 H 3.133990 4.672331 2.394605 0.000000 40 H 4.961051 6.180680 6.006822 4.954207 0.000000 41 H 4.505249 6.274429 4.731556 2.501088 4.303193 42 H 6.195782 7.016096 4.496694 5.224827 4.234346 43 H 6.849196 5.674902 6.556656 8.261237 9.376095 44 H 7.091682 8.242642 3.647939 4.459914 6.724290 45 H 7.970177 6.712389 7.409571 9.223235 11.207166 46 H 5.513651 4.974311 4.243094 5.854099 9.416341 47 H 9.700440 8.515546 8.757582 10.637836 13.290397 48 H 7.821855 7.237532 6.324972 7.910482 11.840024 41 42 43 44 45 41 H 0.000000 42 H 5.989724 0.000000 43 H 10.432971 7.587226 0.000000 44 H 5.409168 4.166875 9.274816 0.000000 45 H 11.589698 9.337862 2.281216 10.236670 0.000000 46 H 8.334676 7.935968 4.777602 7.401243 4.298879 47 H 13.105056 11.246670 4.716158 11.429309 2.459445 48 H 10.351896 10.136613 6.332095 8.996197 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700756766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158170498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2810 2470. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001094 -0.000001738 -0.000001567 2 9 0.000000714 -0.000001232 0.000000937 3 9 -0.000000798 0.000000851 0.000002675 4 8 -0.000000493 0.000000661 0.000000248 5 7 0.000000350 -0.000000740 0.000002519 6 7 0.000000270 -0.000000107 -0.000001302 7 7 -0.000000146 0.000000168 0.000002546 8 7 0.000000505 -0.000000324 0.000003794 9 7 -0.000000843 0.000001251 -0.000003411 10 6 0.000000061 -0.000000135 0.000000872 11 6 0.000000166 -0.000000158 -0.000000671 12 6 0.000000671 -0.000000552 0.000001212 13 6 -0.000000178 0.000000275 0.000000839 14 6 -0.000000422 0.000000426 -0.000001245 15 6 0.000000482 -0.000000634 -0.000000849 16 6 0.000000134 -0.000000470 0.000001697 17 6 -0.000000866 0.000001104 0.000001412 18 6 0.000000265 -0.000000714 -0.000001961 19 6 0.000000123 -0.000000167 0.000001892 20 6 -0.000001133 0.000001293 0.000002080 21 6 0.000000766 -0.000001015 0.000003132 22 6 0.000001260 -0.000001623 -0.000001820 23 6 -0.000000242 0.000000799 0.000002067 24 6 0.000000341 -0.000000294 -0.000002204 25 6 -0.000000670 0.000000409 0.000004014 26 6 0.000000803 -0.000000720 -0.000002803 27 6 -0.000000416 0.000000657 -0.000002159 28 6 0.000000203 -0.000000487 -0.000003017 29 6 -0.000000623 0.000000964 -0.000002052 30 6 -0.000000268 0.000000558 -0.000002964 31 6 -0.000000704 0.000000853 -0.000003059 32 1 0.000000556 -0.000000735 -0.000000578 33 1 0.000000503 -0.000000751 0.000000924 34 1 0.000000877 -0.000001417 0.000001061 35 1 -0.000000694 0.000001134 -0.000001341 36 1 -0.000000578 0.000000853 -0.000000878 37 1 -0.000000239 0.000000410 -0.000002088 38 1 -0.000000610 0.000000882 0.000001341 39 1 -0.000001114 0.000001593 0.000001407 40 1 0.000000465 -0.000000691 0.000002037 41 1 -0.000001481 0.000002004 0.000002274 42 1 0.000000953 -0.000001446 0.000003104 43 1 0.000001622 -0.000002100 -0.000002261 44 1 -0.000000546 0.000000682 0.000004228 45 1 0.000001048 -0.000001470 -0.000003046 46 1 -0.000000593 0.000000964 -0.000001421 47 1 0.000000603 -0.000000750 -0.000003572 48 1 -0.000001179 0.000001675 -0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000077 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= 5.68D-11 DEPred=-2.85D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00270 0.00331 0.00372 0.00633 Eigenvalues --- 0.00717 0.01028 0.01222 0.01438 0.01534 Eigenvalues --- 0.01814 0.01887 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02172 Eigenvalues --- 0.02182 0.02197 0.02205 0.02208 0.02223 Eigenvalues --- 0.02243 0.02246 0.02256 0.02268 0.02420 Eigenvalues --- 0.02479 0.02511 0.02730 0.03006 0.04062 Eigenvalues --- 0.04911 0.05112 0.05387 0.05613 0.05641 Eigenvalues --- 0.05681 0.05901 0.06245 0.06700 0.06790 Eigenvalues --- 0.07895 0.08502 0.08572 0.09151 0.12714 Eigenvalues --- 0.14252 0.15304 0.15512 0.15953 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16065 0.16112 0.16187 0.16333 0.17212 Eigenvalues --- 0.17707 0.19671 0.20539 0.21648 0.22117 Eigenvalues --- 0.22540 0.22759 0.23164 0.23932 0.24117 Eigenvalues --- 0.24442 0.24619 0.24960 0.25001 0.25064 Eigenvalues --- 0.25303 0.25697 0.25856 0.26572 0.27445 Eigenvalues --- 0.28027 0.28703 0.30342 0.31855 0.32080 Eigenvalues --- 0.33118 0.33652 0.34245 0.34451 0.34452 Eigenvalues --- 0.34554 0.34671 0.34899 0.35191 0.35343 Eigenvalues --- 0.35357 0.35398 0.35459 0.35521 0.35549 Eigenvalues --- 0.35593 0.35900 0.35953 0.36210 0.36264 Eigenvalues --- 0.37061 0.40896 0.41608 0.42330 0.42464 Eigenvalues --- 0.43128 0.44486 0.44875 0.45401 0.46219 Eigenvalues --- 0.46524 0.46569 0.47221 0.47430 0.47688 Eigenvalues --- 0.49031 0.49331 0.49659 0.49704 0.52111 Eigenvalues --- 0.52996 0.53747 0.55491 0.56315 0.61364 Eigenvalues --- 0.64006 0.67187 1.26003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.22066166D-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: 0.47332 0.52668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 -0.00000 0.00000 -0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D89 -2.96785 0.00000 0.00004 -0.00001 0.00004 -2.96782 D90 0.17577 0.00000 0.00004 -0.00000 0.00004 0.17581 D91 0.18828 0.00000 0.00005 -0.00001 0.00004 0.18832 D92 -2.95128 0.00000 0.00005 -0.00000 0.00004 -2.95124 D93 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00001 -0.00000 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 -0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 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 0.000043 0.000004 NO Predicted change in Energy=-3.252940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632821 2.627170 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953596 -0.906293 -1.480978 4 8 0 -0.769910 0.275786 -1.203425 5 7 0 -2.139030 1.986198 0.764123 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349196 8 7 0 -3.726639 3.486163 0.631566 9 7 0 8.613794 0.927599 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582437 0.305175 12 6 0 -1.382056 0.793755 1.068244 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802265 -2.536156 -0.888739 15 6 0 0.489371 -1.405813 0.914327 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208025 -1.772168 18 6 0 2.655988 -0.964109 1.077920 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367966 -2.134245 21 6 0 -3.261182 2.458887 1.325363 22 6 0 2.411947 -1.233512 2.402315 23 6 0 -5.660323 -0.748646 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383278 26 6 0 5.139641 -0.644982 1.221758 27 6 0 3.983040 -0.109372 -0.833006 28 6 0 6.342569 -0.258813 0.652480 29 6 0 5.180581 0.277957 -1.414139 30 6 0 6.367994 0.206192 -0.671367 31 6 0 7.605737 0.603616 -1.263659 32 1 0 -1.530982 -2.008817 1.069284 33 1 0 -0.331579 1.063811 1.198867 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135172 -1.652073 36 1 0 -1.794024 -2.674810 -1.327214 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225419 -1.277884 39 1 0 -2.686378 0.083487 -2.517743 40 1 0 -5.988707 -1.269853 0.918427 41 1 0 -5.088747 -0.202509 -3.151994 42 1 0 -3.687307 2.036018 2.224062 43 1 0 3.095248 -1.209150 3.239872 44 1 0 -2.900764 4.328123 -1.165694 45 1 0 5.137255 -1.017302 2.241174 46 1 0 3.057607 -0.056079 -1.396335 47 1 0 7.264182 -0.319522 1.222272 48 1 0 5.204257 0.637684 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821081 7 N 5.869768 4.596697 6.344596 2.787308 1.350838 8 N 7.094590 4.644635 5.845490 4.734549 2.188142 9 N 9.345221 12.817353 15.677278 9.421952 11.092551 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110100 6.391093 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730088 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603938 25 C 7.016566 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453846 7.753167 27 C 4.966851 8.027622 10.984760 4.782896 6.664982 28 C 6.077123 9.994900 13.481797 7.370043 8.774398 29 C 6.285555 9.388560 12.192012 5.954222 7.825575 30 C 6.759502 10.295000 13.392455 7.158045 8.809002 31 C 8.184047 11.681364 14.639030 8.382277 10.049076 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241531 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917750 5.456416 3.125724 5.120324 37 H 3.893452 4.631582 7.088361 3.855030 5.911125 38 H 5.145136 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780840 3.093390 5.749187 4.832938 2.128630 43 H 2.449392 6.824943 11.106638 6.073498 6.613415 44 H 7.958241 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009184 46 H 4.893371 7.393362 10.047597 3.846718 5.986945 47 H 6.780742 10.862268 14.484373 8.413384 9.692608 48 H 7.109459 9.856510 12.292797 6.111093 8.123732 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985244 2.255318 0.000000 9 N 7.602977 10.709151 12.825189 0.000000 10 C 3.191224 2.945104 4.383108 10.308139 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385327 1.549793 13 C 4.631442 3.311420 4.125869 11.733497 1.531781 14 C 3.005306 5.365020 6.865246 10.069494 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297946 12.858979 2.570162 17 C 5.440810 3.592125 4.418184 12.085073 2.544934 18 C 1.375826 5.982596 7.793720 6.859202 4.382409 19 C 6.832236 5.042152 4.744888 14.146692 3.860733 20 C 6.783159 4.579375 4.853456 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360959 3.507294 22 C 2.314959 6.420925 7.943118 7.768011 4.753077 23 C 7.360826 5.196047 4.986842 14.384303 4.326838 24 C 2.448988 6.709376 8.678401 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833104 4.039379 26 C 3.734771 7.909879 9.799266 4.832232 6.781738 27 C 2.828018 6.495861 8.632033 4.832472 5.530521 28 C 4.870192 8.771888 10.743101 3.509821 7.876742 29 C 4.212127 7.515999 9.685869 3.509862 6.824106 30 C 5.063493 8.598345 10.693805 2.592089 7.897768 31 C 6.457886 9.733002 11.845830 1.163537 9.214003 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999403 2.717555 4.209044 9.418631 2.165580 34 H 4.022867 3.298845 3.917526 11.048542 2.202772 35 H 2.764393 5.292331 7.051430 9.268784 2.819095 36 H 4.039516 5.460201 6.747548 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945246 4.033686 9.615348 1.929747 39 H 5.199068 3.496014 4.751683 11.357903 2.709196 40 H 7.576658 5.867244 5.274365 15.005370 4.724257 41 H 7.518833 5.168708 5.456827 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973329 3.908268 43 H 3.358842 7.255805 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020208 4.873404 45 H 4.093868 8.330782 10.071775 5.636194 7.082072 46 H 2.452313 5.728225 7.917440 5.653417 4.738584 47 H 5.836969 9.733185 11.646043 3.491064 8.862116 48 H 4.845922 7.644708 9.863877 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527734 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680274 8.288283 6.583083 4.722116 27 C 5.200666 5.763215 6.971319 5.365775 4.115781 28 C 7.344227 7.807085 9.382640 7.655736 5.970267 29 C 6.562277 7.035373 8.236759 6.632476 5.501298 30 C 7.522331 7.964593 9.362873 7.679866 6.298507 31 C 8.895493 9.287321 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711555 6.238411 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978361 45 H 6.339650 6.867103 8.570008 6.883399 4.849153 46 H 4.546968 5.148492 6.111430 4.615956 3.709012 47 H 8.285558 8.718976 10.374760 8.627711 6.868254 48 H 7.027570 7.463016 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840397 4.147332 4.709933 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080655 7.279567 5.198218 4.728675 26 C 9.106649 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835530 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369785 8.619519 3.758545 10.646594 9.979893 30 C 10.414188 9.856197 4.267154 11.731561 11.230807 31 C 11.753778 11.065042 5.695680 13.054215 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155995 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521846 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348073 4.591103 7.109979 3.980716 5.090013 43 H 7.567351 8.279026 2.219692 8.921957 9.548457 44 H 5.483705 4.605621 7.994936 5.958423 5.139999 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488060 2.666037 8.525533 7.850906 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915315 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956482 3.029917 11.059129 1.403617 9.169636 27 C 7.983312 3.768199 9.669929 1.403621 7.768656 28 C 10.003534 4.411548 12.148268 2.425143 10.004864 29 C 9.139184 4.951282 10.892460 2.426007 8.733148 30 C 10.088736 5.212541 12.075890 2.799651 9.809009 31 C 11.324089 6.617391 13.335236 4.228203 10.894881 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631386 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132603 35 H 6.304825 4.871555 5.719311 4.864150 6.452135 36 H 5.961842 5.803182 4.322921 6.375287 6.415502 37 H 6.876194 4.697748 5.948899 5.370388 7.496884 38 H 3.671093 5.579702 5.075965 5.536585 3.129198 39 H 4.554381 7.206550 3.375023 7.310000 4.103268 40 H 4.637724 8.530781 2.164090 9.965472 5.932832 41 H 5.519941 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922608 4.803421 8.247886 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135445 2.738616 11.322613 2.164558 9.573086 46 H 7.325284 4.029016 8.748694 2.148149 7.001418 47 H 10.886389 5.076620 13.148527 3.409852 10.947183 48 H 9.441517 5.892845 11.027412 3.411071 8.806646 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810324 6.134415 8.076450 7.512776 8.386296 33 H 5.731906 4.911293 6.825842 6.150551 7.008392 34 H 7.024882 6.428260 8.244717 7.741134 8.563300 35 H 6.187818 4.660834 7.125690 5.841471 6.979793 36 H 7.661147 6.340362 8.715525 7.574398 8.680371 37 H 6.510385 5.573775 7.606908 6.818040 7.743766 38 H 6.874908 5.163942 7.722067 6.239968 7.448559 39 H 8.704085 6.881618 9.575456 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133078 9.363958 12.047912 10.426413 11.729342 42 H 9.279407 8.531272 10.408388 9.745088 10.622658 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750888 8.196877 10.477830 9.042881 10.156010 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323268 3.300971 0.000000 34 H 9.926250 2.578027 1.778472 0.000000 35 H 8.219048 3.061663 4.289575 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662507 6.452582 41 H 12.859454 5.808582 6.569947 6.159442 5.525951 42 H 11.905831 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590773 5.263123 5.934274 44 H 11.147560 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842647 5.943533 7.047769 6.647659 46 H 4.597639 5.563058 4.413140 5.916022 3.817501 47 H 2.673705 8.957234 7.720734 9.090643 8.141809 48 H 2.673388 8.041607 6.637229 8.267302 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672330 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195804 7.016110 4.496698 5.224840 4.234372 43 H 6.849191 5.674891 6.556678 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970154 6.712356 7.409595 9.223246 11.207162 46 H 5.513697 4.974391 4.243023 5.854092 9.416324 47 H 9.700431 8.515537 8.757592 10.637846 13.290392 48 H 7.821897 7.237606 6.324907 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409185 4.166874 9.274835 0.000000 45 H 11.589706 9.337878 2.281227 10.236702 0.000000 46 H 8.334679 7.935869 4.777594 7.401122 4.298879 47 H 13.105066 11.246656 4.716159 11.429309 2.459446 48 H 10.351901 10.136505 6.332085 8.996060 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699672057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157086597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3514. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 761. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001288 -0.000001730 -0.000001407 2 9 0.000000856 -0.000001215 0.000001065 3 9 -0.000000665 0.000000885 0.000002692 4 8 -0.000000559 0.000000775 0.000000564 5 7 0.000000252 -0.000000487 0.000002330 6 7 0.000000119 -0.000000174 -0.000001452 7 7 -0.000000151 0.000000228 0.000002698 8 7 0.000000195 -0.000000489 0.000004157 9 7 -0.000000826 0.000001212 -0.000003398 10 6 -0.000000046 0.000000053 0.000000606 11 6 0.000000174 -0.000000242 -0.000000626 12 6 0.000000513 -0.000000750 0.000001208 13 6 -0.000000192 0.000000261 0.000001144 14 6 -0.000000374 0.000000578 -0.000001267 15 6 0.000000437 -0.000000604 -0.000001115 16 6 0.000000229 -0.000000352 0.000001291 17 6 -0.000000814 0.000001118 0.000001502 18 6 0.000000564 -0.000000704 -0.000001841 19 6 0.000000063 -0.000000180 0.000001828 20 6 -0.000000984 0.000001337 0.000002019 21 6 0.000000636 -0.000000976 0.000003200 22 6 0.000001109 -0.000001563 -0.000001867 23 6 -0.000000522 0.000000673 0.000002228 24 6 0.000000274 -0.000000285 -0.000002196 25 6 -0.000000112 0.000000154 0.000003628 26 6 0.000000565 -0.000000752 -0.000002801 27 6 -0.000000383 0.000000557 -0.000001887 28 6 0.000000314 -0.000000352 -0.000003133 29 6 -0.000000618 0.000000967 -0.000002227 30 6 -0.000000302 0.000000501 -0.000002835 31 6 -0.000000597 0.000000912 -0.000003138 32 1 0.000000534 -0.000000737 -0.000000565 33 1 0.000000557 -0.000000813 0.000000882 34 1 0.000000951 -0.000001346 0.000001100 35 1 -0.000000751 0.000001065 -0.000001306 36 1 -0.000000580 0.000000839 -0.000000891 37 1 -0.000000218 0.000000352 -0.000002086 38 1 -0.000000598 0.000000815 0.000001298 39 1 -0.000001176 0.000001617 0.000001343 40 1 0.000000464 -0.000000687 0.000001998 41 1 -0.000001465 0.000002007 0.000002279 42 1 0.000001032 -0.000001512 0.000003073 43 1 0.000001538 -0.000002110 -0.000002230 44 1 -0.000000596 0.000000750 0.000004218 45 1 0.000001073 -0.000001422 -0.000003051 46 1 -0.000000656 0.000000930 -0.000001456 47 1 0.000000589 -0.000000731 -0.000003582 48 1 -0.000001140 0.000001631 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001463 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 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= -6.46D-11 DEPred=-3.25D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00232 0.00355 0.00372 0.00644 Eigenvalues --- 0.00713 0.01029 0.01256 0.01435 0.01535 Eigenvalues --- 0.01812 0.01887 0.01921 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02205 0.02210 0.02223 Eigenvalues --- 0.02243 0.02247 0.02256 0.02268 0.02425 Eigenvalues --- 0.02481 0.02512 0.02732 0.02997 0.04068 Eigenvalues --- 0.04911 0.05156 0.05400 0.05617 0.05644 Eigenvalues --- 0.05680 0.05903 0.06253 0.06707 0.06776 Eigenvalues --- 0.07882 0.08535 0.08590 0.09162 0.12749 Eigenvalues --- 0.14585 0.15340 0.15664 0.15955 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16011 Eigenvalues --- 0.16066 0.16114 0.16224 0.16338 0.17234 Eigenvalues --- 0.17773 0.19677 0.20553 0.21846 0.22112 Eigenvalues --- 0.22586 0.22761 0.23230 0.23956 0.24142 Eigenvalues --- 0.24520 0.24632 0.24957 0.25000 0.25069 Eigenvalues --- 0.25313 0.25727 0.25878 0.26575 0.27473 Eigenvalues --- 0.28008 0.28736 0.30373 0.31921 0.32205 Eigenvalues --- 0.33128 0.33687 0.34251 0.34452 0.34460 Eigenvalues --- 0.34596 0.34672 0.34897 0.35254 0.35344 Eigenvalues --- 0.35358 0.35411 0.35470 0.35527 0.35566 Eigenvalues --- 0.35601 0.35904 0.35961 0.36238 0.36267 Eigenvalues --- 0.37103 0.41025 0.41620 0.42338 0.42649 Eigenvalues --- 0.43141 0.44589 0.44892 0.45487 0.46239 Eigenvalues --- 0.46537 0.46788 0.47295 0.47440 0.47719 Eigenvalues --- 0.49065 0.49523 0.49691 0.50298 0.52142 Eigenvalues --- 0.53046 0.53798 0.55635 0.56346 0.61511 Eigenvalues --- 0.63931 0.67393 1.26082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.43560918D-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: 0.66240 0.33760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 -0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 -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=-7.131452D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632808 2.627171 2 9 0 -3.562659 -1.018501 1.751306 3 9 0 -6.953591 -0.906297 -1.480990 4 8 0 -0.769909 0.275797 -1.203417 5 7 0 -2.139040 1.986198 0.764133 6 7 0 1.556390 -1.068329 0.257607 7 7 0 -1.855452 2.696741 -0.349181 8 7 0 -3.726655 3.486156 0.631576 9 7 0 8.613802 0.927573 -1.746031 10 6 0 -1.497873 -0.216077 -0.101655 11 6 0 -0.873042 -1.582432 0.305175 12 6 0 -1.382062 0.793755 1.068252 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802262 -2.536147 -0.888741 15 6 0 0.489373 -1.405806 0.914327 16 6 0 -3.934346 -0.803636 0.467653 17 6 0 -3.417772 -0.208018 -1.772168 18 6 0 2.655990 -0.964103 1.077920 19 6 0 -5.274482 -0.974173 0.158681 20 6 0 -4.752314 -0.367960 -2.134250 21 6 0 -3.261196 2.458879 1.325371 22 6 0 2.411948 -1.233501 2.402316 23 6 0 -5.660319 -0.748648 -1.156140 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836335 3.584686 -0.383263 26 6 0 5.139642 -0.644964 1.221762 27 6 0 3.983047 -0.109395 -0.833015 28 6 0 6.342570 -0.258801 0.652482 29 6 0 5.180589 0.277927 -1.414151 30 6 0 6.367999 0.206180 -0.671374 31 6 0 7.605743 0.603596 -1.263668 32 1 0 -1.530979 -2.008816 1.069283 33 1 0 -0.331586 1.063815 1.198878 34 1 0 -1.765732 0.383481 2.000959 35 1 0 -0.133830 -2.135159 -1.652076 36 1 0 -1.794020 -2.674803 -1.327217 37 1 0 -0.424417 -3.511155 -0.570255 38 1 0 -0.985534 1.225430 -1.277874 39 1 0 -2.686374 0.083499 -2.517740 40 1 0 -5.988707 -1.269865 0.918415 41 1 0 -5.088741 -0.202500 -3.151998 42 1 0 -3.687323 2.036004 2.224067 43 1 0 3.095248 -1.209138 3.239873 44 1 0 -2.900776 4.328127 -1.165676 45 1 0 5.137253 -1.017265 2.241186 46 1 0 3.057616 -0.056115 -1.396349 47 1 0 7.264181 -0.319497 1.222279 48 1 0 5.204267 0.637636 -2.437874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545608 4.266737 6.301771 0.000000 5 N 4.998343 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332755 8.687276 3.058257 4.821090 7 N 5.869760 4.596697 6.344596 2.787309 1.350838 8 N 7.094583 4.644634 5.845485 4.734548 2.188142 9 N 9.345222 12.817362 15.677278 9.421957 11.092575 10 C 3.815769 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593733 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110096 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834843 2.983022 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233272 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255238 9.944618 4.298679 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884021 3.516315 5.730084 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040189 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623864 11.078870 5.079831 6.603950 25 C 7.016558 5.125745 6.190778 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453843 7.753170 27 C 4.966851 8.027632 10.984761 4.782904 6.665009 28 C 6.077123 9.994905 13.481797 7.370042 8.774406 29 C 6.285556 9.388569 12.192013 5.954229 7.825604 30 C 6.759503 10.295008 13.392455 7.158048 8.809022 31 C 8.184047 11.681373 14.639031 8.382281 10.049097 32 H 2.797425 2.360847 6.092960 3.311170 4.052528 33 H 3.241521 3.883432 7.410397 2.565954 2.075255 34 H 3.293384 2.292777 6.379763 3.357273 2.058590 35 H 4.400750 4.958508 6.931704 2.533496 5.181169 36 H 4.822401 3.917744 5.456412 3.125727 5.120323 37 H 3.893458 4.631579 7.088359 3.855031 5.911125 38 H 5.145128 4.566479 6.340601 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780836 3.093388 5.749182 4.832937 2.128630 43 H 2.449392 6.824947 11.106640 6.073492 6.613413 44 H 7.958233 6.126443 6.627513 4.578580 3.128744 45 H 4.435290 8.713694 12.651301 6.959301 8.009177 46 H 4.893372 7.393372 10.047599 3.846731 5.986983 47 H 6.780742 10.862272 14.484373 8.413381 9.692610 48 H 7.109460 9.856521 12.292798 6.111105 8.123770 6 7 8 9 10 6 N 0.000000 7 N 5.117090 0.000000 8 N 6.985252 2.255318 0.000000 9 N 7.602976 10.709174 12.825218 0.000000 10 C 3.191227 2.945105 4.383106 10.308146 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571975 2.419622 3.596779 10.385345 1.549793 13 C 4.631444 3.311420 4.125866 11.733501 1.531781 14 C 3.005302 5.365021 6.865244 10.069486 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501124 4.152307 4.297943 12.858984 2.570162 17 C 5.440810 3.592125 4.418180 12.085074 2.544934 18 C 1.375826 5.982600 7.793727 6.859202 4.382411 19 C 6.832238 5.042153 4.744885 14.146696 3.860733 20 C 6.783159 4.579375 4.853450 13.434365 3.840038 21 C 6.065513 2.199277 1.324123 12.360986 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753075 23 C 7.360827 5.196047 4.986838 14.384305 4.326838 24 C 2.448988 6.709387 8.678414 5.391739 5.484823 25 C 6.430963 1.323532 1.353616 11.833132 4.039378 26 C 3.734772 7.909879 9.799269 4.832232 6.781739 27 C 2.828016 6.495888 8.632063 4.832472 5.530530 28 C 4.870193 8.771894 10.743111 3.509821 7.876744 29 C 4.212125 7.516029 9.685903 3.509862 6.824115 30 C 5.063493 8.598363 10.693828 2.592089 7.897774 31 C 6.457885 9.733024 11.845857 1.163537 9.214009 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999414 2.717554 4.209044 9.418653 2.165580 34 H 4.022875 3.298845 3.917526 11.048561 2.202772 35 H 2.764391 5.292332 7.051428 9.268776 2.819094 36 H 4.039514 5.460202 6.747544 11.021582 2.763157 37 H 3.252130 6.374535 7.830167 10.137759 3.497060 38 H 3.752387 1.945246 4.033686 9.615359 1.929747 39 H 5.199068 3.496014 4.751679 11.357903 2.709196 40 H 7.576660 5.867245 5.274362 15.005375 4.724257 41 H 7.518832 5.168708 5.456821 13.820762 4.711593 42 H 6.403154 3.227062 2.154185 12.973356 3.908266 43 H 3.358842 7.255800 8.682589 7.738166 5.766173 44 H 7.142395 2.102567 2.149676 12.020236 4.873404 45 H 4.093870 8.330772 10.071768 5.636194 7.082070 46 H 2.452311 5.728265 7.917480 5.653417 4.738597 47 H 5.836970 9.733185 11.646046 3.491064 8.862116 48 H 4.845920 7.644749 9.863922 3.491079 7.148807 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404092 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740726 4.792098 2.440266 4.674958 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527745 6.982612 5.318035 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153969 6.680277 8.288283 6.583085 4.722117 27 C 5.200665 5.763237 6.971324 5.365763 4.115780 28 C 7.344227 7.807092 9.382641 7.655736 5.970268 29 C 6.562276 7.035396 8.236764 6.632463 5.501298 30 C 7.522330 7.964609 9.362877 7.679860 6.298507 31 C 8.895492 9.287338 10.656650 8.982934 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623911 5.704604 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711551 6.238407 5.568328 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798540 7.183225 6.978361 45 H 6.339653 6.867098 8.570007 6.883406 4.849155 46 H 4.546966 5.148522 6.111438 4.615937 3.709011 47 H 8.285559 8.718978 10.374760 8.627714 6.868255 48 H 7.027568 7.463044 8.476441 6.967862 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090429 6.840404 4.147329 4.709929 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880925 7.709734 1.467738 9.232391 9.085560 25 C 4.602939 4.080652 7.279572 5.198217 4.728672 26 C 9.106651 9.076556 2.508199 10.473419 10.449418 27 C 8.053497 7.460822 2.478564 9.350570 8.835530 28 C 10.293008 10.057126 3.777475 11.649528 11.440028 29 C 9.369792 8.619521 3.758545 10.646599 9.979893 30 C 10.414193 9.856198 4.267154 11.731564 11.230806 31 C 11.753783 11.065043 5.695680 13.054219 12.426721 32 H 2.755102 3.857033 4.315346 3.989173 4.830323 33 H 4.123341 4.468693 3.612852 5.446800 5.718615 34 H 2.909150 4.161201 4.713769 4.189098 5.155995 35 H 4.550838 3.809537 4.075211 5.572525 4.968489 36 H 3.362115 2.986567 5.339829 4.148934 3.837229 37 H 4.552748 4.616869 4.323525 5.521843 5.572830 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591099 7.109987 3.980711 5.090008 43 H 7.567353 8.279024 2.219692 8.921959 9.548456 44 H 5.483705 4.605619 7.994941 5.958422 5.139997 45 H 9.245808 9.484216 2.740927 10.618047 10.833724 46 H 7.274670 6.488063 2.666037 8.525539 7.850907 47 H 11.234361 11.094290 4.655296 12.600711 12.476569 48 H 9.697092 8.688951 4.628185 10.915320 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860319 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229723 8.000344 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169637 27 C 7.983340 3.768201 9.669931 1.403621 7.768685 28 C 10.003544 4.411548 12.148268 2.425143 10.004871 29 C 9.139216 4.951284 10.892462 2.426007 8.733181 30 C 10.088758 5.212542 12.075891 2.799651 9.809030 31 C 11.324114 6.617392 13.335237 4.228203 10.894906 32 H 4.797867 4.233764 4.857158 5.688929 5.924618 33 H 3.247278 3.775301 6.101355 4.631399 3.889952 34 H 2.645771 4.497636 5.139727 5.981866 4.132603 35 H 6.304823 4.871556 5.719306 4.864147 6.452134 36 H 5.961838 5.803183 4.322917 6.375284 6.415502 37 H 6.876192 4.697750 5.948897 5.370381 7.496883 38 H 3.671092 5.579697 5.075965 5.536589 3.129197 39 H 4.554378 7.206547 3.375023 7.309999 4.103265 40 H 4.637722 8.530785 2.164090 9.965475 5.932831 41 H 5.519936 9.390085 2.146725 9.746123 5.204037 42 H 1.080769 6.922611 4.803416 8.247901 3.149725 43 H 7.584461 1.081201 9.808005 2.945852 8.443432 44 H 3.135173 8.478638 5.778305 8.578920 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573076 46 H 7.325322 4.029017 8.748697 2.148149 7.001459 47 H 10.886394 5.076619 13.148527 3.409852 10.947184 48 H 9.441558 5.892846 11.027415 3.411071 8.806691 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731909 4.911321 6.825850 6.150579 7.008411 34 H 7.024887 6.428281 8.244725 7.741156 8.563316 35 H 6.187820 4.660821 7.125690 5.841459 6.979787 36 H 7.661149 6.340351 8.715525 7.574387 8.680366 37 H 6.510386 5.573756 7.606905 6.818020 7.743754 38 H 6.874906 5.163957 7.722067 6.239985 7.448568 39 H 8.704083 6.881619 9.575453 7.946371 9.241525 40 H 11.150007 10.190686 12.375515 11.514760 12.545690 41 H 11.133075 9.363957 12.047909 10.426412 11.729340 42 H 9.279413 8.531299 10.408399 9.745118 10.622681 43 H 2.927560 4.311153 4.259441 5.312246 5.292625 44 H 9.750888 8.196907 10.477836 9.042915 10.156032 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323289 3.300969 0.000000 34 H 9.926268 2.578025 1.778472 0.000000 35 H 8.219040 3.061663 4.289578 4.727718 0.000000 36 H 9.955274 2.501188 4.743114 4.520028 1.775663 37 H 9.049612 2.483865 4.905996 4.855765 1.774300 38 H 8.613763 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621278 3.491032 40 H 13.895338 4.521078 6.125989 4.662507 6.452577 41 H 12.859452 5.808585 6.569947 6.159442 5.525947 42 H 11.905857 4.726935 3.641034 2.544233 6.711959 43 H 6.626647 5.172323 4.590770 5.263124 5.934275 44 H 11.147586 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943526 7.047766 6.647668 46 H 4.597639 5.563055 4.413178 5.916049 3.817479 47 H 2.673705 8.957235 7.720737 9.090647 8.141812 48 H 2.673388 8.041604 6.637264 8.267329 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672331 2.394604 0.000000 40 H 4.961060 6.180683 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195798 7.016107 4.496697 5.224836 4.234368 43 H 6.849192 5.674893 6.556672 8.261246 9.376092 44 H 7.091687 8.242646 3.647940 4.459923 6.724305 45 H 7.970162 6.712367 7.409587 9.223242 11.207164 46 H 5.513681 4.974363 4.243048 5.854095 9.416331 47 H 9.700433 8.515539 8.757589 10.637843 13.290394 48 H 7.821882 7.237579 6.324930 7.910478 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587232 0.000000 44 H 5.409182 4.166874 9.274830 0.000000 45 H 11.589704 9.337874 2.281223 10.236691 0.000000 46 H 8.334678 7.935904 4.777597 7.401164 4.298879 47 H 13.105063 11.246662 4.716158 11.429309 2.459446 48 H 10.351899 10.136543 6.332089 8.996107 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697523732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154938204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001743 -0.000001426 2 9 0.000000840 -0.000001204 0.000001026 3 9 -0.000000681 0.000000883 0.000002694 4 8 -0.000000571 0.000000775 0.000000532 5 7 0.000000347 -0.000000566 0.000002327 6 7 0.000000167 -0.000000144 -0.000001399 7 7 -0.000000184 0.000000189 0.000002680 8 7 0.000000255 -0.000000422 0.000004066 9 7 -0.000000853 0.000001224 -0.000003385 10 6 -0.000000024 0.000000022 0.000000634 11 6 0.000000167 -0.000000195 -0.000000603 12 6 0.000000495 -0.000000719 0.000001198 13 6 -0.000000197 0.000000266 0.000001120 14 6 -0.000000372 0.000000552 -0.000001278 15 6 0.000000457 -0.000000635 -0.000001093 16 6 0.000000229 -0.000000374 0.000001373 17 6 -0.000000837 0.000001114 0.000001482 18 6 0.000000509 -0.000000713 -0.000001877 19 6 0.000000094 -0.000000174 0.000001865 20 6 -0.000000989 0.000001333 0.000002023 21 6 0.000000646 -0.000000950 0.000003177 22 6 0.000001161 -0.000001563 -0.000001906 23 6 -0.000000511 0.000000693 0.000002168 24 6 0.000000263 -0.000000290 -0.000002194 25 6 -0.000000224 0.000000187 0.000003720 26 6 0.000000557 -0.000000774 -0.000002808 27 6 -0.000000411 0.000000572 -0.000001893 28 6 0.000000302 -0.000000428 -0.000002983 29 6 -0.000000762 0.000000981 -0.000002267 30 6 -0.000000369 0.000000489 -0.000002805 31 6 -0.000000391 0.000000962 -0.000003235 32 1 0.000000536 -0.000000736 -0.000000576 33 1 0.000000553 -0.000000805 0.000000884 34 1 0.000000945 -0.000001360 0.000001100 35 1 -0.000000743 0.000001070 -0.000001310 36 1 -0.000000581 0.000000841 -0.000000887 37 1 -0.000000220 0.000000358 -0.000002081 38 1 -0.000000588 0.000000816 0.000001303 39 1 -0.000001162 0.000001606 0.000001350 40 1 0.000000455 -0.000000684 0.000002006 41 1 -0.000001467 0.000002001 0.000002279 42 1 0.000001022 -0.000001506 0.000003101 43 1 0.000001547 -0.000002107 -0.000002225 44 1 -0.000000585 0.000000721 0.000004233 45 1 0.000001078 -0.000001441 -0.000003067 46 1 -0.000000630 0.000000951 -0.000001438 47 1 0.000000614 -0.000000745 -0.000003594 48 1 -0.000001131 0.000001671 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000024 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= 6.59D-11 DEPred=-7.13D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00268 0.00333 0.00369 0.00629 Eigenvalues --- 0.00715 0.01025 0.01220 0.01435 0.01535 Eigenvalues --- 0.01814 0.01887 0.01918 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02172 Eigenvalues --- 0.02183 0.02197 0.02205 0.02209 0.02222 Eigenvalues --- 0.02244 0.02247 0.02256 0.02268 0.02423 Eigenvalues --- 0.02480 0.02511 0.02728 0.03004 0.04062 Eigenvalues --- 0.04913 0.05129 0.05386 0.05612 0.05642 Eigenvalues --- 0.05681 0.05903 0.06247 0.06700 0.06801 Eigenvalues --- 0.07886 0.08507 0.08587 0.09156 0.12699 Eigenvalues --- 0.14143 0.15257 0.15555 0.15954 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16012 Eigenvalues --- 0.16066 0.16113 0.16205 0.16334 0.17221 Eigenvalues --- 0.17702 0.19713 0.20536 0.21707 0.22111 Eigenvalues --- 0.22547 0.22755 0.23129 0.23929 0.24130 Eigenvalues --- 0.24432 0.24612 0.24957 0.25002 0.25074 Eigenvalues --- 0.25311 0.25697 0.25849 0.26566 0.27439 Eigenvalues --- 0.28026 0.28715 0.30383 0.31845 0.32093 Eigenvalues --- 0.33092 0.33689 0.34248 0.34451 0.34452 Eigenvalues --- 0.34562 0.34673 0.34900 0.35199 0.35344 Eigenvalues --- 0.35357 0.35400 0.35463 0.35529 0.35558 Eigenvalues --- 0.35599 0.35902 0.35949 0.36209 0.36255 Eigenvalues --- 0.37118 0.40919 0.41619 0.42304 0.42375 Eigenvalues --- 0.43131 0.44477 0.44877 0.45430 0.46242 Eigenvalues --- 0.46535 0.46605 0.47236 0.47431 0.47689 Eigenvalues --- 0.49038 0.49344 0.49678 0.49810 0.52121 Eigenvalues --- 0.52944 0.53734 0.55382 0.56328 0.61378 Eigenvalues --- 0.63850 0.67158 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.07384867D-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= 1.39260114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 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0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.770329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632829 2.627171 2 9 0 -3.562653 -1.018483 1.751316 3 9 0 -6.953600 -0.906292 -1.480965 4 8 0 -0.769911 0.275773 -1.203433 5 7 0 -2.139021 1.986199 0.764109 6 7 0 1.556385 -1.068334 0.257609 7 7 0 -1.855433 2.696731 -0.349213 8 7 0 -3.726624 3.486169 0.631548 9 7 0 8.613787 0.927624 -1.746010 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305178 12 6 0 -1.382050 0.793755 1.068236 13 6 0 -2.971756 -0.418654 -0.466333 14 6 0 -0.802270 -2.536166 -0.888732 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803627 0.467663 17 6 0 -3.417779 -0.208034 -1.772166 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974161 0.158699 20 6 0 -4.752323 -0.367973 -2.134240 21 6 0 -3.261170 2.458895 1.325349 22 6 0 2.411946 -1.233519 2.402316 23 6 0 -5.660326 -0.748646 -1.156122 24 6 0 3.943135 -0.572107 0.491548 25 6 0 -2.836308 3.584683 -0.383297 26 6 0 5.139643 -0.645015 1.221749 27 6 0 3.983031 -0.109334 -0.832990 28 6 0 6.342570 -0.258838 0.652472 29 6 0 5.180571 0.278002 -1.414122 30 6 0 6.367989 0.206205 -0.671361 31 6 0 7.605731 0.603636 -1.263651 32 1 0 -1.530985 -2.008817 1.069289 33 1 0 -0.331572 1.063809 1.198855 34 1 0 -1.765719 0.383491 2.000947 35 1 0 -0.133836 -2.135186 -1.652068 36 1 0 -1.794029 -2.674820 -1.327207 37 1 0 -0.424431 -3.511173 -0.570239 38 1 0 -0.985529 1.225407 -1.277895 39 1 0 -2.686382 0.083472 -2.517744 40 1 0 -5.988707 -1.269842 0.918439 41 1 0 -5.088754 -0.202521 -3.151989 42 1 0 -3.687296 2.036031 2.224051 43 1 0 3.095248 -1.209156 3.239872 44 1 0 -2.900748 4.328118 -1.165716 45 1 0 5.137261 -1.017367 2.241153 46 1 0 3.057594 -0.056017 -1.396311 47 1 0 7.264187 -0.319574 1.222256 48 1 0 5.204242 0.637759 -2.437828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998357 3.468345 6.048722 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821073 7 N 5.869775 4.596698 6.344600 2.787308 1.350838 8 N 7.094596 4.644638 5.845494 4.734548 2.188142 9 N 9.345220 12.817345 15.677278 9.421948 11.092528 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593746 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391095 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983027 4.293807 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255229 9.944616 4.298682 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516318 5.730089 4.167388 1.340764 22 C 1.712524 6.013807 10.143984 5.040198 5.810474 23 C 7.505982 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623853 11.078869 5.079829 6.603926 25 C 7.016572 5.125748 6.190785 3.986415 2.087559 26 C 4.702747 8.726390 12.394332 6.453850 7.753172 27 C 4.966849 8.027611 10.984758 4.782886 6.664946 28 C 6.077123 9.994897 13.481798 7.370046 8.774397 29 C 6.285554 9.388548 12.192011 5.954211 7.825539 30 C 6.759501 10.294993 13.392455 7.158042 8.808983 31 C 8.184046 11.681357 14.639031 8.382273 10.049054 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241539 3.883432 7.410398 2.565955 2.075255 34 H 3.293393 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958512 6.931713 2.533494 5.181168 36 H 4.822395 3.917753 5.456419 3.125722 5.120324 37 H 3.893446 4.631583 7.088363 3.855030 5.911126 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780846 3.093392 5.749187 4.832938 2.128630 43 H 2.449393 6.824940 11.106637 6.073502 6.613416 44 H 7.958248 6.126446 6.627522 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959315 8.009204 46 H 4.893370 7.393347 10.047594 3.846698 5.986892 47 H 6.780743 10.862267 14.484375 8.413390 9.692616 48 H 7.109458 9.856496 12.292795 6.111078 8.123682 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709125 12.825158 0.000000 10 C 3.191221 2.945105 4.383108 10.308133 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571959 2.419622 3.596779 10.385310 1.549793 13 C 4.631441 3.311422 4.125871 11.733493 1.531781 14 C 3.005309 5.365020 6.865247 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152309 4.297949 12.858974 2.570162 17 C 5.440810 3.592128 4.418186 12.085073 2.544934 18 C 1.375826 5.982590 7.793713 6.859202 4.382408 19 C 6.832234 5.042155 4.744892 14.146688 3.860733 20 C 6.783159 4.579378 4.853458 13.434366 3.840038 21 C 6.065497 2.199277 1.324123 12.360933 3.507294 22 C 2.314959 6.420926 7.943117 7.768010 4.753078 23 C 7.360826 5.196050 4.986846 14.384303 4.326838 24 C 2.448989 6.709364 8.678387 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833074 4.039379 26 C 3.734769 7.909884 9.799271 4.832232 6.781740 27 C 2.828020 6.495822 8.631992 4.832473 5.530510 28 C 4.870191 8.771887 10.743099 3.509821 7.876743 29 C 4.212129 7.515958 9.685826 3.509862 6.824095 30 C 5.063494 8.598323 10.693781 2.592089 7.897763 31 C 6.457886 9.732978 11.845802 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930005 2.141519 33 H 2.999393 2.717554 4.209044 9.418611 2.165580 34 H 4.022859 3.298845 3.917527 11.048525 2.202772 35 H 2.764396 5.292330 7.051430 9.268794 2.819095 36 H 4.039519 5.460201 6.747550 11.021599 2.763156 37 H 3.252141 6.374534 7.830171 10.137788 3.497060 38 H 3.752379 1.945245 4.033685 9.615336 1.929747 39 H 5.199069 3.496016 4.751683 11.357904 2.709196 40 H 7.576656 5.867247 5.274369 15.005365 4.724257 41 H 7.518834 5.168711 5.456829 13.820768 4.711593 42 H 6.403138 3.227062 2.154185 12.973304 3.908268 43 H 3.358842 7.255806 8.682590 7.738160 5.766177 44 H 7.142380 2.102567 2.149676 12.020176 4.873405 45 H 4.093864 8.330804 10.071799 5.636195 7.082078 46 H 2.452319 5.728165 7.917380 5.653417 4.738566 47 H 5.836967 9.733194 11.646052 3.491064 8.862119 48 H 4.845925 7.644651 9.863816 3.491079 7.148780 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635335 1.395886 3.611307 4.890578 18 C 3.665178 4.404080 5.861206 4.277688 2.217226 19 C 4.445685 4.370793 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440266 4.674962 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401063 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527725 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135883 26 C 6.153966 6.680277 8.288284 6.583077 4.722115 27 C 5.200669 5.763187 6.971312 5.365792 4.115782 28 C 7.344225 7.807084 9.382640 7.655734 5.970266 29 C 6.562280 7.035346 8.236752 6.632493 5.501299 30 C 7.522332 7.964578 9.362870 7.679874 6.298507 31 C 8.895494 9.287305 10.656642 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076977 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969449 2.862398 3.711555 6.238412 5.568324 43 H 4.949660 5.364126 7.153278 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183225 6.978360 45 H 6.339645 6.867118 8.570012 6.883383 4.849150 46 H 4.546974 5.148450 6.111418 4.615986 3.709015 47 H 8.285555 8.718981 10.374762 8.627704 6.868252 48 H 7.027574 7.462979 8.476423 6.967904 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090433 6.840390 4.147333 4.709934 22 C 6.648541 7.243177 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232385 9.085561 25 C 4.602943 4.080658 7.279560 5.198222 4.728679 26 C 9.106649 9.076560 2.508199 10.473416 10.449421 27 C 8.053483 7.460816 2.478564 9.350559 8.835528 28 C 10.293003 10.057130 3.777475 11.649525 11.440031 29 C 9.369777 8.619515 3.758544 10.646589 9.979891 30 C 10.414183 9.856197 4.267153 11.731557 11.230807 31 C 11.753773 11.065042 5.695680 13.054212 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612837 5.446800 5.718616 34 H 2.909149 4.161200 4.713755 4.189097 5.155994 35 H 4.550844 3.809544 4.075213 5.572533 4.968496 36 H 3.362123 2.986567 5.339831 4.148943 3.837232 37 H 4.552751 4.616870 4.323530 5.521848 5.572832 38 H 3.982395 2.866164 4.858446 5.029616 4.178627 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414801 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348073 4.591102 7.109972 3.980716 5.090012 43 H 7.567349 8.279027 2.219691 8.921954 9.548457 44 H 5.483709 4.605625 7.994930 5.958428 5.140004 45 H 9.245809 9.484222 2.740925 10.618047 10.833728 46 H 7.274650 6.488053 2.666037 8.525525 7.850902 47 H 11.234359 11.094296 4.655296 12.600711 12.476575 48 H 9.697074 8.688942 4.628184 10.915307 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711896 8.835109 0.000000 24 C 7.860293 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229730 8.000319 0.000000 26 C 8.956486 3.029918 11.059129 1.403616 9.169641 27 C 7.983275 3.768197 9.669926 1.403621 7.768615 28 C 10.003532 4.411548 12.148269 2.425143 10.004863 29 C 9.139146 4.951280 10.892457 2.426007 8.733103 30 C 10.088715 5.212540 12.075889 2.799650 9.808985 31 C 11.324064 6.617390 13.335235 4.228203 10.894854 32 H 4.797870 4.233763 4.857154 5.688929 5.924620 33 H 3.247277 3.775304 6.101355 4.631374 3.889951 34 H 2.645771 4.497633 5.139726 5.981845 4.132604 35 H 6.304825 4.871554 5.719314 4.864154 6.452135 36 H 5.961844 5.803181 4.322924 6.375290 6.415504 37 H 6.876194 4.697746 5.948900 5.370394 7.496884 38 H 3.671092 5.579705 5.075967 5.536580 3.129197 39 H 4.554381 7.206553 3.375023 7.310002 4.103270 40 H 4.637726 8.530778 2.164090 9.965468 5.932836 41 H 5.519941 9.390088 2.146725 9.746126 5.204044 42 H 1.080769 6.922607 4.803420 8.247875 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443436 44 H 3.135173 8.478642 5.778313 8.578896 1.081216 45 H 9.135466 2.738620 11.322614 2.164558 9.573109 46 H 7.325230 4.029013 8.748689 2.148149 7.001355 47 H 10.886398 5.076621 13.148529 3.409852 10.947193 48 H 9.441464 5.892842 11.027408 3.411071 8.806583 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134417 8.076449 7.512779 8.386297 33 H 5.731910 4.911258 6.825840 6.150517 7.008374 34 H 7.024884 6.428235 8.244714 7.741109 8.563285 35 H 6.187811 4.660854 7.125687 5.841491 6.979801 36 H 7.661141 6.340378 8.715522 7.574414 8.680378 37 H 6.510376 5.573802 7.606904 6.818066 7.743777 38 H 6.874913 5.163919 7.722068 6.239946 7.448549 39 H 8.704089 6.881616 9.575459 7.946369 9.241527 40 H 11.150003 10.190674 12.375510 11.514748 12.545681 41 H 11.133080 9.363958 12.047915 10.426414 11.729344 42 H 9.279411 8.531238 10.408386 9.745052 10.622638 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750893 8.196835 10.477829 9.042835 10.155985 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323248 3.300971 0.000000 34 H 9.926234 2.578027 1.778472 0.000000 35 H 8.219057 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775663 37 H 9.049639 2.483865 4.905994 4.855765 1.774300 38 H 8.613741 4.033237 2.566722 3.473949 3.486972 39 H 10.381276 4.310386 4.507694 4.621277 3.491036 40 H 13.895329 4.521075 6.125988 4.662506 6.452584 41 H 12.859457 5.808581 6.569948 6.159441 5.525954 42 H 11.905809 4.726939 3.641034 2.544234 6.711962 43 H 6.626642 5.172323 4.590775 5.263122 5.934273 44 H 11.147531 6.857715 4.779914 5.184219 7.047457 45 H 4.583082 6.842642 5.943552 7.047782 6.647643 46 H 4.597639 5.563063 4.413088 5.915985 3.817536 47 H 2.673705 8.957231 7.720741 9.090646 8.141801 48 H 2.673388 8.041611 6.637184 8.267268 6.066442 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821908 0.000000 39 H 3.133983 4.672331 2.394607 0.000000 40 H 4.961070 6.180687 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731560 2.501089 4.303193 42 H 6.195806 7.016112 4.496697 5.224839 4.234372 43 H 6.849191 5.674889 6.556680 8.261252 9.376085 44 H 7.091689 8.242647 3.647940 4.459928 6.724310 45 H 7.970140 6.712333 7.409608 9.223250 11.207162 46 H 5.513724 4.974434 4.242984 5.854087 9.416316 47 H 9.700423 8.515526 8.757598 10.637851 13.290391 48 H 7.821921 7.237643 6.324875 7.910472 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432981 7.587229 0.000000 44 H 5.409190 4.166874 9.274836 0.000000 45 H 11.589708 9.337899 2.281237 10.236726 0.000000 46 H 8.334678 7.935820 4.777588 7.401057 4.298879 47 H 13.105070 11.246664 4.716162 11.429320 2.459447 48 H 10.351901 10.136455 6.332079 8.995992 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702328619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159743128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2282 1044. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001264 -0.000001734 -0.000001375 2 9 0.000000850 -0.000001210 0.000001050 3 9 -0.000000587 0.000000892 0.000002718 4 8 -0.000000537 0.000000731 0.000000679 5 7 0.000000441 -0.000000580 0.000002319 6 7 0.000000136 -0.000000170 -0.000001416 7 7 -0.000000197 0.000000210 0.000002691 8 7 0.000000257 -0.000000550 0.000004109 9 7 -0.000000795 0.000001237 -0.000003422 10 6 0.000000003 0.000000079 0.000000494 11 6 0.000000145 -0.000000237 -0.000000609 12 6 0.000000476 -0.000000699 0.000001215 13 6 -0.000000221 0.000000254 0.000001169 14 6 -0.000000372 0.000000549 -0.000001314 15 6 0.000000444 -0.000000599 -0.000001126 16 6 0.000000178 -0.000000361 0.000001282 17 6 -0.000000825 0.000001115 0.000001501 18 6 0.000000479 -0.000000705 -0.000001853 19 6 0.000000218 -0.000000182 0.000001958 20 6 -0.000000940 0.000001351 0.000002017 21 6 0.000000506 -0.000000833 0.000003143 22 6 0.000001170 -0.000001558 -0.000001926 23 6 -0.000000684 0.000000672 0.000002108 24 6 0.000000266 -0.000000298 -0.000002165 25 6 -0.000000206 0.000000226 0.000003722 26 6 0.000000624 -0.000000740 -0.000002785 27 6 -0.000000341 0.000000592 -0.000002022 28 6 0.000000330 -0.000000355 -0.000003126 29 6 -0.000000632 0.000000951 -0.000002191 30 6 -0.000000297 0.000000513 -0.000002866 31 6 -0.000000697 0.000000855 -0.000003060 32 1 0.000000555 -0.000000745 -0.000000590 33 1 0.000000570 -0.000000824 0.000000888 34 1 0.000000946 -0.000001344 0.000001104 35 1 -0.000000743 0.000001065 -0.000001311 36 1 -0.000000575 0.000000846 -0.000000880 37 1 -0.000000224 0.000000362 -0.000002073 38 1 -0.000000638 0.000000812 0.000001282 39 1 -0.000001172 0.000001619 0.000001341 40 1 0.000000429 -0.000000690 0.000001984 41 1 -0.000001475 0.000002005 0.000002272 42 1 0.000001054 -0.000001521 0.000003091 43 1 0.000001530 -0.000002130 -0.000002205 44 1 -0.000000575 0.000000714 0.000004241 45 1 0.000001074 -0.000001406 -0.000003052 46 1 -0.000000646 0.000000919 -0.000001428 47 1 0.000000575 -0.000000726 -0.000003590 48 1 -0.000001138 0.000001630 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001463 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 0.000000030 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 DE= -5.00D-11 DEPred=-8.77D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00230 0.00354 0.00370 0.00642 Eigenvalues --- 0.00710 0.01031 0.01261 0.01432 0.01536 Eigenvalues --- 0.01813 0.01890 0.01923 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02205 0.02211 0.02223 Eigenvalues --- 0.02244 0.02248 0.02257 0.02268 0.02423 Eigenvalues --- 0.02480 0.02511 0.02729 0.03000 0.04066 Eigenvalues --- 0.04909 0.05142 0.05402 0.05619 0.05643 Eigenvalues --- 0.05680 0.05902 0.06249 0.06706 0.06799 Eigenvalues --- 0.07882 0.08533 0.08601 0.09164 0.12723 Eigenvalues --- 0.14549 0.15294 0.15563 0.15956 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16065 0.16113 0.16218 0.16337 0.17221 Eigenvalues --- 0.17766 0.19709 0.20556 0.21777 0.22106 Eigenvalues --- 0.22573 0.22759 0.23205 0.23958 0.24142 Eigenvalues --- 0.24502 0.24629 0.24954 0.25000 0.25078 Eigenvalues --- 0.25305 0.25710 0.25877 0.26567 0.27448 Eigenvalues --- 0.28009 0.28714 0.30408 0.31917 0.32182 Eigenvalues --- 0.33106 0.33699 0.34247 0.34452 0.34460 Eigenvalues --- 0.34595 0.34672 0.34898 0.35242 0.35343 Eigenvalues --- 0.35358 0.35411 0.35472 0.35536 0.35570 Eigenvalues --- 0.35609 0.35905 0.35959 0.36241 0.36252 Eigenvalues --- 0.37139 0.40969 0.41610 0.42335 0.42525 Eigenvalues --- 0.43142 0.44573 0.44892 0.45468 0.46238 Eigenvalues --- 0.46541 0.46761 0.47335 0.47440 0.47741 Eigenvalues --- 0.49058 0.49492 0.49701 0.50189 0.52141 Eigenvalues --- 0.52993 0.53773 0.55542 0.56367 0.61450 Eigenvalues --- 0.63802 0.67310 1.26087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.30213654D-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: 0.39173 0.60827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20570 D48 -3.05718 -0.00000 -0.00000 0.00000 0.00000 -3.05718 D49 0.07303 -0.00000 -0.00000 0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 -0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 -0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 -0.00000 0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 -0.00000 0.00000 -0.00000 2.17427 D54 1.11577 -0.00000 -0.00000 0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 -0.00000 0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 -0.00000 0.00000 0.00000 -1.05360 D58 3.13102 0.00000 -0.00000 0.00000 -0.00000 3.13102 D59 1.03876 0.00000 -0.00000 0.00000 0.00000 1.03876 D60 -3.12178 -0.00000 -0.00000 0.00000 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-0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 -0.00000 0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96779 -0.00000 -0.00003 -0.00000 -0.00003 -2.96782 D90 0.17584 -0.00000 -0.00003 -0.00000 -0.00003 0.17581 D91 0.18835 -0.00000 -0.00003 -0.00000 -0.00003 0.18833 D92 -2.95120 -0.00000 -0.00003 -0.00000 -0.00003 -2.95123 D93 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.398969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627170 2 9 0 -3.562656 -1.018492 1.751310 3 9 0 -6.953595 -0.906293 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139031 1.986198 0.764123 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726640 3.486162 0.631565 9 7 0 8.613795 0.927597 -1.746022 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803631 0.467657 17 6 0 -3.417775 -0.208025 -1.772168 18 6 0 2.655988 -0.964108 1.077920 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367965 -2.134245 21 6 0 -3.261183 2.458886 1.325363 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660323 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383278 26 6 0 5.139641 -0.644983 1.221758 27 6 0 3.983040 -0.109371 -0.833005 28 6 0 6.342569 -0.258814 0.652479 29 6 0 5.180581 0.277958 -1.414139 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135171 -1.652073 36 1 0 -1.794024 -2.674810 -1.327214 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202509 -3.151994 42 1 0 -3.687309 2.036016 2.224061 43 1 0 3.095248 -1.209148 3.239872 44 1 0 -2.900764 4.328123 -1.165693 45 1 0 5.137256 -1.017304 2.241173 46 1 0 3.057607 -0.056077 -1.396334 47 1 0 7.264183 -0.319525 1.222271 48 1 0 5.204257 0.637685 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869767 4.596697 6.344596 2.787308 1.350838 8 N 7.094589 4.644634 5.845489 4.734548 2.188142 9 N 9.345221 12.817354 15.677278 9.421953 11.092553 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516316 5.730086 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453846 7.753168 27 C 4.966851 8.027623 10.984760 4.782896 6.664982 28 C 6.077123 9.994900 13.481797 7.370043 8.774399 29 C 6.285555 9.388560 12.192012 5.954221 7.825576 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382277 10.049077 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456416 3.125724 5.120323 37 H 3.893453 4.631582 7.088361 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780840 3.093389 5.749185 4.832937 2.128630 43 H 2.449392 6.824944 11.106638 6.073497 6.613414 44 H 7.958240 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009186 46 H 4.893371 7.393362 10.047597 3.846717 5.986945 47 H 6.780742 10.862269 14.484373 8.413385 9.692610 48 H 7.109459 9.856510 12.292797 6.111093 8.123732 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985244 2.255318 0.000000 9 N 7.602977 10.709152 12.825191 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631443 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042152 4.744887 14.146692 3.860733 20 C 6.783159 4.579376 4.853454 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360961 3.507293 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986841 14.384304 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833106 4.039379 26 C 3.734771 7.909880 9.799267 4.832232 6.781739 27 C 2.828018 6.495861 8.632033 4.832472 5.530521 28 C 4.870192 8.771889 10.743103 3.509821 7.876743 29 C 4.212127 7.515999 9.685870 3.509862 6.824106 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733003 11.845832 1.163537 9.214004 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022867 3.298845 3.917526 11.048544 2.202772 35 H 2.764393 5.292331 7.051430 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496015 4.751682 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020209 4.873404 45 H 4.093868 8.330783 10.071777 5.636194 7.082072 46 H 2.452314 5.728224 7.917439 5.653417 4.738584 47 H 5.836969 9.733187 11.646045 3.491064 8.862116 48 H 4.845922 7.644708 9.863878 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583083 4.722116 27 C 5.200666 5.763215 6.971319 5.365775 4.115781 28 C 7.344227 7.807086 9.382640 7.655736 5.970267 29 C 6.562277 7.035374 8.236759 6.632475 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711554 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867104 8.570009 6.883398 4.849153 46 H 4.546969 5.148492 6.111430 4.615956 3.709012 47 H 8.285558 8.718977 10.374760 8.627711 6.868254 48 H 7.027570 7.463016 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840397 4.147330 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054216 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155995 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521846 5.572831 38 H 3.982394 2.866163 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591102 7.109980 3.980714 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483705 4.605621 7.994936 5.958423 5.139999 45 H 9.245808 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915315 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000333 0.000000 26 C 8.956483 3.029917 11.059129 1.403617 9.169637 27 C 7.983312 3.768199 9.669929 1.403621 7.768656 28 C 10.003536 4.411548 12.148268 2.425143 10.004866 29 C 9.139185 4.951282 10.892460 2.426007 8.733148 30 C 10.088738 5.212541 12.075890 2.799651 9.809010 31 C 11.324091 6.617391 13.335236 4.228203 10.894883 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322921 6.375286 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530781 2.164090 9.965472 5.932831 41 H 5.519939 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922608 4.803419 8.247888 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573087 46 H 7.325284 4.029015 8.748694 2.148149 7.001417 47 H 10.886392 5.076620 13.148528 3.409852 10.947185 48 H 9.441518 5.892845 11.027412 3.411071 8.806646 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512776 8.386296 33 H 5.731907 4.911294 6.825843 6.150552 7.008393 34 H 7.024883 6.428261 8.244718 7.741135 8.563301 35 H 6.187817 4.660834 7.125689 5.841471 6.979793 36 H 7.661146 6.340362 8.715524 7.574398 8.680371 37 H 6.510384 5.573775 7.606907 6.818040 7.743765 38 H 6.874908 5.163942 7.722067 6.239968 7.448559 39 H 8.704085 6.881618 9.575456 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133077 9.363958 12.047911 10.426413 11.729342 42 H 9.279409 8.531272 10.408390 9.745089 10.622660 43 H 2.927561 4.311150 4.259441 5.312243 5.292623 44 H 9.750889 8.196877 10.477831 9.042882 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926251 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662507 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525951 42 H 11.905834 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263123 5.934274 44 H 11.147561 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943534 7.047770 6.647658 46 H 4.597639 5.563058 4.413140 5.916022 3.817501 47 H 2.673705 8.957234 7.720736 9.090644 8.141808 48 H 2.673388 8.041607 6.637230 8.267302 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672330 2.394606 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224839 4.234370 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970154 6.712355 7.409595 9.223245 11.207162 46 H 5.513697 4.974392 4.243022 5.854092 9.416324 47 H 9.700430 8.515536 8.757592 10.637846 13.290392 48 H 7.821897 7.237606 6.324907 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589706 9.337880 2.281228 10.236703 0.000000 46 H 8.334678 7.935869 4.777594 7.401121 4.298879 47 H 13.105066 11.246659 4.716160 11.429311 2.459446 48 H 10.351900 10.136506 6.332085 8.996060 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699935388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157349868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2445 932. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001252 -0.000001731 -0.000001441 2 9 0.000000843 -0.000001205 0.000001016 3 9 -0.000000655 0.000000885 0.000002699 4 8 -0.000000567 0.000000782 0.000000574 5 7 0.000000490 -0.000000492 0.000002134 6 7 0.000000163 -0.000000163 -0.000001394 7 7 -0.000000321 0.000000193 0.000002794 8 7 0.000000175 -0.000000327 0.000004005 9 7 -0.000000750 0.000001257 -0.000003432 10 6 -0.000000003 0.000000058 0.000000596 11 6 0.000000212 -0.000000225 -0.000000587 12 6 0.000000476 -0.000000692 0.000001215 13 6 -0.000000166 0.000000259 0.000001139 14 6 -0.000000380 0.000000555 -0.000001259 15 6 0.000000368 -0.000000633 -0.000001095 16 6 0.000000224 -0.000000387 0.000001423 17 6 -0.000000858 0.000001118 0.000001437 18 6 0.000000619 -0.000000682 -0.000001805 19 6 0.000000064 -0.000000174 0.000001828 20 6 -0.000001010 0.000001328 0.000002037 21 6 0.000000633 -0.000001021 0.000003249 22 6 0.000001158 -0.000001557 -0.000001979 23 6 -0.000000506 0.000000694 0.000002163 24 6 0.000000203 -0.000000299 -0.000002218 25 6 -0.000000060 0.000000101 0.000003693 26 6 0.000000567 -0.000000763 -0.000002837 27 6 -0.000000348 0.000000577 -0.000001872 28 6 0.000000341 -0.000000359 -0.000003174 29 6 -0.000000632 0.000000978 -0.000002189 30 6 -0.000000239 0.000000518 -0.000002849 31 6 -0.000000785 0.000000836 -0.000003048 32 1 0.000000530 -0.000000734 -0.000000580 33 1 0.000000546 -0.000000819 0.000000883 34 1 0.000000940 -0.000001361 0.000001117 35 1 -0.000000737 0.000001075 -0.000001322 36 1 -0.000000592 0.000000838 -0.000000897 37 1 -0.000000219 0.000000354 -0.000002085 38 1 -0.000000604 0.000000805 0.000001296 39 1 -0.000001165 0.000001613 0.000001344 40 1 0.000000457 -0.000000684 0.000002004 41 1 -0.000001456 0.000002002 0.000002293 42 1 0.000000992 -0.000001539 0.000003157 43 1 0.000001539 -0.000002115 -0.000002219 44 1 -0.000000604 0.000000729 0.000004247 45 1 0.000001078 -0.000001446 -0.000003043 46 1 -0.000000642 0.000000950 -0.000001445 47 1 0.000000573 -0.000000750 -0.000003594 48 1 -0.000001144 0.000001655 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000027 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= -1.32D-11 DEPred=-1.40D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00267 0.00329 0.00368 0.00629 Eigenvalues --- 0.00714 0.01026 0.01226 0.01437 0.01536 Eigenvalues --- 0.01813 0.01889 0.01920 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02167 0.02172 Eigenvalues --- 0.02182 0.02197 0.02205 0.02210 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02268 0.02423 Eigenvalues --- 0.02479 0.02511 0.02729 0.03007 0.04059 Eigenvalues --- 0.04909 0.05114 0.05385 0.05612 0.05642 Eigenvalues --- 0.05680 0.05908 0.06242 0.06699 0.06814 Eigenvalues --- 0.07883 0.08510 0.08600 0.09160 0.12685 Eigenvalues --- 0.14103 0.15229 0.15546 0.15955 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16065 0.16114 0.16203 0.16336 0.17227 Eigenvalues --- 0.17704 0.19729 0.20548 0.21699 0.22105 Eigenvalues --- 0.22542 0.22754 0.23103 0.23920 0.24144 Eigenvalues --- 0.24417 0.24625 0.24959 0.25003 0.25082 Eigenvalues --- 0.25305 0.25689 0.25850 0.26549 0.27421 Eigenvalues --- 0.28021 0.28725 0.30418 0.31855 0.32081 Eigenvalues --- 0.33080 0.33673 0.34245 0.34449 0.34452 Eigenvalues --- 0.34557 0.34673 0.34901 0.35188 0.35343 Eigenvalues --- 0.35358 0.35399 0.35462 0.35536 0.35555 Eigenvalues --- 0.35606 0.35903 0.35955 0.36202 0.36239 Eigenvalues --- 0.37107 0.40737 0.41605 0.42309 0.42448 Eigenvalues --- 0.43144 0.44494 0.44858 0.45441 0.46185 Eigenvalues --- 0.46532 0.46609 0.47224 0.47432 0.47689 Eigenvalues --- 0.49036 0.49221 0.49671 0.49774 0.52131 Eigenvalues --- 0.52854 0.53720 0.55266 0.56347 0.61317 Eigenvalues --- 0.63721 0.67100 1.25982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.70840359D-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= 1.52277732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 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0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.124262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632826 2.627172 2 9 0 -3.562654 -1.018482 1.751317 3 9 0 -6.953599 -0.906295 -1.480967 4 8 0 -0.769911 0.275774 -1.203431 5 7 0 -2.139023 1.986200 0.764109 6 7 0 1.556386 -1.068333 0.257610 7 7 0 -1.855434 2.696732 -0.349213 8 7 0 -3.726627 3.486169 0.631544 9 7 0 8.613788 0.927622 -1.746012 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873046 -1.582440 0.305180 12 6 0 -1.382051 0.793756 1.068237 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802269 -2.536165 -0.888729 15 6 0 0.489370 -1.405815 0.914330 16 6 0 -3.934345 -0.803628 0.467663 17 6 0 -3.417778 -0.208035 -1.772166 18 6 0 2.655987 -0.964112 1.077922 19 6 0 -5.274484 -0.974162 0.158698 20 6 0 -4.752321 -0.367975 -2.134241 21 6 0 -3.261173 2.458895 1.325347 22 6 0 2.411947 -1.233517 2.402317 23 6 0 -5.660325 -0.748648 -1.156124 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836310 3.584683 -0.383300 26 6 0 5.139645 -0.645022 1.221746 27 6 0 3.983030 -0.109327 -0.832988 28 6 0 6.342572 -0.258847 0.652469 29 6 0 5.180570 0.278009 -1.414120 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605731 0.603634 -1.263652 32 1 0 -1.530984 -2.008816 1.069291 33 1 0 -0.331573 1.063811 1.198857 34 1 0 -1.765721 0.383493 2.000948 35 1 0 -0.133835 -2.135186 -1.652066 36 1 0 -1.794028 -2.674819 -1.327204 37 1 0 -0.424430 -3.511172 -0.570236 38 1 0 -0.985529 1.225408 -1.277894 39 1 0 -2.686381 0.083471 -2.517744 40 1 0 -5.988707 -1.269843 0.918438 41 1 0 -5.088752 -0.202523 -3.151990 42 1 0 -3.687300 2.036032 2.224048 43 1 0 3.095250 -1.209154 3.239873 44 1 0 -2.900749 4.328118 -1.165719 45 1 0 5.137264 -1.017381 2.241148 46 1 0 3.057592 -0.056003 -1.396307 47 1 0 7.264190 -0.319589 1.222250 48 1 0 5.204240 0.637771 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998358 3.468346 6.048722 2.944696 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869775 4.596699 6.344600 2.787307 1.350838 8 N 7.094598 4.644638 5.845493 4.734547 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092530 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593747 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255231 9.944616 4.298682 5.638700 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884035 3.516318 5.730088 4.167388 1.340764 22 C 1.712524 6.013809 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079829 6.603929 25 C 7.016573 5.125748 6.190785 3.986414 2.087559 26 C 4.702747 8.726392 12.394332 6.453851 7.753178 27 C 4.966849 8.027611 10.984757 4.782884 6.664944 28 C 6.077123 9.994899 13.481798 7.370047 8.774403 29 C 6.285553 9.388548 12.192010 5.954210 7.825538 30 C 6.759501 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681358 14.639030 8.382272 10.049056 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241539 3.883431 7.410398 2.565955 2.075255 34 H 3.293395 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958512 6.931712 2.533494 5.181168 36 H 4.822395 3.917752 5.456417 3.125722 5.120324 37 H 3.893446 4.631582 7.088361 3.855030 5.911125 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780848 3.093391 5.749185 4.832937 2.128631 43 H 2.449393 6.824942 11.106638 6.073502 6.613418 44 H 7.958248 6.126447 6.627522 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959317 8.009213 46 H 4.893369 7.393346 10.047592 3.846694 5.986886 47 H 6.780743 10.862270 14.484375 8.413392 9.692624 48 H 7.109457 9.856495 12.292793 6.111076 8.123678 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709127 12.825162 0.000000 10 C 3.191221 2.945105 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571961 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311422 4.125870 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069502 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152309 4.297948 12.858974 2.570162 17 C 5.440809 3.592128 4.418184 12.085072 2.544934 18 C 1.375826 5.982592 7.793716 6.859202 4.382408 19 C 6.832234 5.042156 4.744891 14.146688 3.860733 20 C 6.783158 4.579379 4.853457 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360936 3.507293 22 C 2.314959 6.420927 7.943120 7.768010 4.753079 23 C 7.360826 5.196051 4.986844 14.384302 4.326838 24 C 2.448989 6.709366 8.678390 5.391739 5.484817 25 C 6.430948 1.323532 1.353616 11.833076 4.039379 26 C 3.734769 7.909890 9.799278 4.832232 6.781742 27 C 2.828021 6.495819 8.631990 4.832472 5.530509 28 C 4.870191 8.771893 10.743107 3.509821 7.876744 29 C 4.212129 7.515956 9.685824 3.509862 6.824095 30 C 5.063493 8.598325 10.693784 2.592089 7.897763 31 C 6.457886 9.732980 11.845806 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999395 2.717554 4.209044 9.418613 2.165580 34 H 4.022861 3.298845 3.917527 11.048528 2.202772 35 H 2.764396 5.292330 7.051429 9.268793 2.819095 36 H 4.039518 5.460201 6.747548 11.021597 2.763156 37 H 3.252141 6.374534 7.830170 10.137786 3.497060 38 H 3.752380 1.945244 4.033684 9.615337 1.929747 39 H 5.199068 3.496016 4.751682 11.357903 2.709196 40 H 7.576656 5.867248 5.274368 15.005365 4.724257 41 H 7.518833 5.168712 5.456827 13.820767 4.711593 42 H 6.403140 3.227062 2.154185 12.973308 3.908267 43 H 3.358842 7.255807 8.682594 7.738160 5.766177 44 H 7.142380 2.102567 2.149676 12.020177 4.873405 45 H 4.093863 8.330812 10.071810 5.636195 7.082080 46 H 2.452320 5.728157 7.917373 5.653416 4.738564 47 H 5.836967 9.733202 11.646063 3.491063 8.862121 48 H 4.845926 7.644646 9.863811 3.491079 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486802 17 C 3.560901 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991574 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006488 6.469742 6.135883 26 C 6.153965 6.680282 8.288285 6.583074 4.722114 27 C 5.200669 5.763186 6.971311 5.365794 4.115782 28 C 7.344225 7.807089 9.382641 7.655731 5.970266 29 C 6.562280 7.035345 8.236751 6.632494 5.501300 30 C 7.522331 7.964581 9.362870 7.679873 6.298507 31 C 8.895493 9.287307 10.656642 8.982949 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618007 34 H 2.745431 1.088792 2.861019 4.219346 3.076979 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161762 5.049966 3.426967 5.636360 6.479505 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711553 6.238411 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798544 7.183225 6.978360 45 H 6.339644 6.867126 8.570014 6.883378 4.849149 46 H 4.546975 5.148446 6.111416 4.615990 3.709016 47 H 8.285554 8.718987 10.374763 8.627700 6.868252 48 H 7.027575 7.462977 8.476422 6.967906 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090431 6.840393 4.147333 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279562 5.198222 4.728678 26 C 9.106651 9.076560 2.508199 10.473418 10.449421 27 C 8.053482 7.460815 2.478564 9.350559 8.835526 28 C 10.293005 10.057130 3.777475 11.649526 11.440031 29 C 9.369777 8.619514 3.758544 10.646588 9.979890 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695679 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909149 4.161200 4.713758 4.189097 5.155994 35 H 4.550843 3.809543 4.075212 5.572532 4.968495 36 H 3.362122 2.986566 5.339830 4.148941 3.837230 37 H 4.552750 4.616869 4.323529 5.521846 5.572831 38 H 3.982395 2.866164 4.858447 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591101 7.109976 3.980715 5.090010 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483709 4.605624 7.994931 5.958428 5.140004 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274649 6.488051 2.666037 8.525523 7.850900 47 H 11.234361 11.094296 4.655296 12.600712 12.476575 48 H 9.697073 8.688940 4.628184 10.915306 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860296 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229730 8.000321 0.000000 26 C 8.956493 3.029919 11.059130 1.403616 9.169647 27 C 7.983273 3.768196 9.669925 1.403621 7.768612 28 C 10.003539 4.411548 12.148269 2.425143 10.004869 29 C 9.139145 4.951279 10.892456 2.426007 8.733101 30 C 10.088718 5.212539 12.075888 2.799650 9.808987 31 C 11.324068 6.617389 13.335234 4.228202 10.894856 32 H 4.797870 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775306 6.101355 4.631377 3.889951 34 H 2.645771 4.497636 5.139726 5.981848 4.132604 35 H 6.304824 4.871553 5.719313 4.864153 6.452134 36 H 5.961842 5.803181 4.322922 6.375289 6.415503 37 H 6.876194 4.697746 5.948899 5.370393 7.496884 38 H 3.671091 5.579705 5.075967 5.536581 3.129196 39 H 4.554380 7.206553 3.375023 7.310001 4.103269 40 H 4.637726 8.530780 2.164090 9.965469 5.932836 41 H 5.519940 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922611 4.803418 8.247878 3.149725 43 H 7.584464 1.081201 9.808004 2.945849 8.443438 44 H 3.135173 8.478644 5.778313 8.578898 1.081216 45 H 9.135477 2.738621 11.322615 2.164558 9.573119 46 H 7.325224 4.029012 8.748687 2.148149 7.001347 47 H 10.886407 5.076621 13.148530 3.409852 10.947202 48 H 9.441460 5.892841 11.027406 3.411071 8.806577 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731916 4.911257 6.825846 6.150517 7.008377 34 H 7.024889 6.428235 8.244719 7.741109 8.563288 35 H 6.187808 4.660856 7.125684 5.841492 6.979800 36 H 7.661138 6.340379 8.715520 7.574415 8.680377 37 H 6.510371 5.573804 7.606900 6.818068 7.743776 38 H 6.874916 5.163917 7.722071 6.239944 7.448550 39 H 8.704089 6.881614 9.575459 7.946367 9.241526 40 H 11.150005 10.190674 12.375511 11.514748 12.545681 41 H 11.133080 9.363957 12.047914 10.426413 11.729343 42 H 9.279419 8.531237 10.408393 9.745052 10.622642 43 H 2.927564 4.311145 4.259441 5.312237 5.292619 44 H 9.750900 8.196831 10.477835 9.042832 10.155987 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926237 2.578028 1.778472 0.000000 35 H 8.219056 3.061663 4.289573 4.727717 0.000000 36 H 9.955288 2.501188 4.743112 4.520030 1.775663 37 H 9.049637 2.483865 4.905994 4.855766 1.774300 38 H 8.613742 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621277 3.491035 40 H 13.895329 4.521076 6.125988 4.662506 6.452583 41 H 12.859456 5.808581 6.569948 6.159441 5.525953 42 H 11.905812 4.726939 3.641035 2.544234 6.711962 43 H 6.626641 5.172323 4.590777 5.263126 5.934272 44 H 11.147533 6.857715 4.779914 5.184219 7.047456 45 H 4.583082 6.842641 5.943561 7.047790 6.647638 46 H 4.597639 5.563064 4.413083 5.915982 3.817541 47 H 2.673705 8.957230 7.720749 9.090653 8.141797 48 H 2.673388 8.041612 6.637182 8.267267 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961068 6.180686 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501089 4.303193 42 H 6.195804 7.016111 4.496696 5.224837 4.234371 43 H 6.849190 5.674888 6.556681 8.261252 9.376087 44 H 7.091688 8.242646 3.647939 4.459927 6.724311 45 H 7.970135 6.712325 7.409613 9.223251 11.207164 46 H 5.513728 4.974441 4.242979 5.854084 9.416314 47 H 9.700420 8.515520 8.757603 10.637851 13.290393 48 H 7.821924 7.237647 6.324871 7.910470 11.839997 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409190 4.166875 9.274838 0.000000 45 H 11.589708 9.337910 2.281239 10.236736 0.000000 46 H 8.334675 7.935815 4.777586 7.401049 4.298879 47 H 13.105069 11.246674 4.716163 11.429329 2.459447 48 H 10.351899 10.136452 6.332078 8.995985 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702049729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159464196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001278 -0.000001746 -0.000001359 2 9 0.000000841 -0.000001208 0.000001040 3 9 -0.000000651 0.000000885 0.000002697 4 8 -0.000000540 0.000000738 0.000000652 5 7 0.000000265 -0.000000567 0.000002457 6 7 0.000000085 -0.000000165 -0.000001431 7 7 -0.000000068 0.000000184 0.000002612 8 7 0.000000332 -0.000000650 0.000004187 9 7 -0.000000857 0.000001217 -0.000003389 10 6 -0.000000051 0.000000028 0.000000506 11 6 0.000000114 -0.000000194 -0.000000628 12 6 0.000000517 -0.000000753 0.000001199 13 6 -0.000000273 0.000000259 0.000001154 14 6 -0.000000376 0.000000546 -0.000001304 15 6 0.000000552 -0.000000595 -0.000001150 16 6 0.000000229 -0.000000345 0.000001234 17 6 -0.000000769 0.000001110 0.000001572 18 6 0.000000401 -0.000000735 -0.000001885 19 6 0.000000206 -0.000000183 0.000001955 20 6 -0.000000937 0.000001356 0.000001990 21 6 0.000000527 -0.000000808 0.000003114 22 6 0.000001143 -0.000001572 -0.000001846 23 6 -0.000000634 0.000000672 0.000002165 24 6 0.000000295 -0.000000295 -0.000002157 25 6 -0.000000319 0.000000297 0.000003716 26 6 0.000000677 -0.000000751 -0.000002754 27 6 -0.000000373 0.000000614 -0.000002066 28 6 0.000000298 -0.000000357 -0.000003125 29 6 -0.000000610 0.000000951 -0.000002196 30 6 -0.000000302 0.000000509 -0.000002856 31 6 -0.000000588 0.000000895 -0.000003122 32 1 0.000000557 -0.000000739 -0.000000582 33 1 0.000000578 -0.000000805 0.000000890 34 1 0.000000943 -0.000001339 0.000001095 35 1 -0.000000747 0.000001065 -0.000001303 36 1 -0.000000566 0.000000843 -0.000000878 37 1 -0.000000222 0.000000363 -0.000002079 38 1 -0.000000619 0.000000824 0.000001281 39 1 -0.000001181 0.000001616 0.000001343 40 1 0.000000435 -0.000000689 0.000001988 41 1 -0.000001482 0.000002008 0.000002259 42 1 0.000001083 -0.000001487 0.000003024 43 1 0.000001541 -0.000002117 -0.000002200 44 1 -0.000000569 0.000000714 0.000004232 45 1 0.000001063 -0.000001406 -0.000003047 46 1 -0.000000655 0.000000913 -0.000001432 47 1 0.000000576 -0.000000726 -0.000003576 48 1 -0.000001150 0.000001627 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000037 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= 1.96D-11 DEPred=-5.12D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00230 0.00351 0.00368 0.00640 Eigenvalues --- 0.00709 0.01029 0.01256 0.01436 0.01536 Eigenvalues --- 0.01813 0.01890 0.01924 0.02045 0.02061 Eigenvalues --- 0.02122 0.02129 0.02166 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02206 0.02213 0.02223 Eigenvalues --- 0.02244 0.02248 0.02257 0.02267 0.02421 Eigenvalues --- 0.02479 0.02511 0.02731 0.03001 0.04066 Eigenvalues --- 0.04907 0.05134 0.05402 0.05619 0.05643 Eigenvalues --- 0.05680 0.05905 0.06244 0.06705 0.06807 Eigenvalues --- 0.07883 0.08533 0.08611 0.09168 0.12707 Eigenvalues --- 0.14538 0.15249 0.15539 0.15957 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16063 0.16115 0.16218 0.16333 0.17223 Eigenvalues --- 0.17779 0.19724 0.20566 0.21762 0.22100 Eigenvalues --- 0.22574 0.22759 0.23211 0.23949 0.24149 Eigenvalues --- 0.24504 0.24637 0.24955 0.25000 0.25087 Eigenvalues --- 0.25298 0.25700 0.25882 0.26556 0.27438 Eigenvalues --- 0.28008 0.28705 0.30438 0.31927 0.32174 Eigenvalues --- 0.33077 0.33696 0.34241 0.34452 0.34459 Eigenvalues --- 0.34597 0.34672 0.34897 0.35251 0.35342 Eigenvalues --- 0.35359 0.35407 0.35470 0.35540 0.35568 Eigenvalues --- 0.35619 0.35907 0.35962 0.36230 0.36243 Eigenvalues --- 0.37113 0.41017 0.41614 0.42339 0.42540 Eigenvalues --- 0.43152 0.44582 0.44931 0.45478 0.46196 Eigenvalues --- 0.46539 0.46727 0.47312 0.47440 0.47728 Eigenvalues --- 0.49082 0.49423 0.49694 0.50068 0.52146 Eigenvalues --- 0.52985 0.53763 0.55503 0.56378 0.61375 Eigenvalues --- 0.63706 0.67213 1.26140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.76212650D-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: 0.32414 0.67586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 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0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000017 0.000004 NO Predicted change in Energy=-1.205980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632821 2.627171 2 9 0 -3.562656 -1.018490 1.751312 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769910 0.275783 -1.203426 5 7 0 -2.139029 1.986199 0.764119 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855441 2.696735 -0.349200 8 7 0 -3.726637 3.486164 0.631558 9 7 0 8.613793 0.927603 -1.746019 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305178 12 6 0 -1.382055 0.793756 1.068243 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888735 15 6 0 0.489371 -1.405813 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974165 0.158691 20 6 0 -4.752318 -0.367969 -2.134244 21 6 0 -3.261181 2.458888 1.325358 22 6 0 2.411947 -1.233512 2.402316 23 6 0 -5.660323 -0.748647 -1.156130 24 6 0 3.943138 -0.572107 0.491547 25 6 0 -2.836320 3.584684 -0.383285 26 6 0 5.139643 -0.644996 1.221753 27 6 0 3.983037 -0.109357 -0.833000 28 6 0 6.342570 -0.258825 0.652475 29 6 0 5.180578 0.277974 -1.414133 30 6 0 6.367993 0.206195 -0.671367 31 6 0 7.605735 0.603620 -1.263658 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331578 1.063812 1.198865 34 1 0 -1.765725 0.383488 2.000952 35 1 0 -0.133833 -2.135175 -1.652070 36 1 0 -1.794025 -2.674812 -1.327210 37 1 0 -0.424425 -3.511165 -0.570244 38 1 0 -0.985531 1.225417 -1.277886 39 1 0 -2.686378 0.083482 -2.517743 40 1 0 -5.988707 -1.269851 0.918429 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687308 2.036021 2.224057 43 1 0 3.095249 -1.209149 3.239873 44 1 0 -2.900760 4.328121 -1.165701 45 1 0 5.137259 -1.017329 2.241165 46 1 0 3.057602 -0.056053 -1.396325 47 1 0 7.264185 -0.319546 1.222263 48 1 0 5.204251 0.637713 -2.437845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998352 3.468345 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821080 7 N 5.869770 4.596697 6.344597 2.787308 1.350838 8 N 7.094592 4.644636 5.845490 4.734548 2.188142 9 N 9.345221 12.817352 15.677277 9.421951 11.092547 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593741 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391092 2.829680 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884029 3.516317 5.730087 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016567 5.125746 6.190781 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753173 27 C 4.966850 8.027619 10.984759 4.782892 6.664971 28 C 6.077123 9.994901 13.481798 7.370044 8.774402 29 C 6.285554 9.388557 12.192011 5.954218 7.825565 30 C 6.759502 10.294999 13.392454 7.158044 8.808999 31 C 8.184046 11.681363 14.639030 8.382275 10.049071 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565955 2.075255 34 H 3.293391 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931709 2.533495 5.181169 36 H 4.822397 3.917750 5.456416 3.125724 5.120323 37 H 3.893451 4.631581 7.088360 3.855030 5.911125 38 H 5.145137 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780843 3.093390 5.749185 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073498 6.613416 44 H 7.958243 6.126444 6.627517 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959310 8.009196 46 H 4.893371 7.393357 10.047595 3.846710 5.986927 47 H 6.780743 10.862270 14.484374 8.413387 9.692616 48 H 7.109459 9.856506 12.292795 6.111087 8.123716 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709145 12.825183 0.000000 10 C 3.191223 2.945104 4.383107 10.308138 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385324 1.549793 13 C 4.631442 3.311421 4.125868 11.733496 1.531781 14 C 3.005306 5.365020 6.865246 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152308 4.297946 12.858978 2.570162 17 C 5.440810 3.592126 4.418183 12.085072 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146691 3.860733 20 C 6.783158 4.579376 4.853455 13.434364 3.840038 21 C 6.065504 2.199277 1.324123 12.360954 3.507293 22 C 2.314959 6.420925 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986842 14.384302 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833098 4.039379 26 C 3.734770 7.909884 9.799272 4.832232 6.781740 27 C 2.828019 6.495848 8.632020 4.832472 5.530517 28 C 4.870192 8.771892 10.743106 3.509821 7.876743 29 C 4.212127 7.515986 9.685857 3.509862 6.824103 30 C 5.063493 8.598340 10.693800 2.592089 7.897767 31 C 6.457886 9.732997 11.845825 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999402 2.717555 4.209044 9.418628 2.165580 34 H 4.022866 3.298845 3.917527 11.048540 2.202772 35 H 2.764394 5.292331 7.051429 9.268786 2.819095 36 H 4.039517 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137776 3.497060 38 H 3.752383 1.945245 4.033685 9.615345 1.929747 39 H 5.199068 3.496015 4.751681 11.357902 2.709196 40 H 7.576658 5.867246 5.274365 15.005369 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973325 3.908267 43 H 3.358842 7.255805 8.682592 7.738162 5.766175 44 H 7.142386 2.102567 2.149676 12.020200 4.873404 45 H 4.093866 8.330794 10.071789 5.636194 7.082075 46 H 2.452316 5.728203 7.917419 5.653416 4.738578 47 H 5.836968 9.733193 11.646053 3.491063 8.862118 48 H 4.845923 7.644689 9.863857 3.491079 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522070 24 C 4.924542 5.527734 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763207 6.971316 5.365781 4.115781 28 C 7.344226 7.807088 9.382641 7.655734 5.970267 29 C 6.562278 7.035366 8.236756 6.632481 5.501299 30 C 7.522331 7.964591 9.362872 7.679868 6.298507 31 C 8.895493 9.287319 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711554 6.238410 5.568326 43 H 4.949660 5.364127 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339648 6.867112 8.570010 6.883391 4.849152 46 H 4.546971 5.148478 6.111425 4.615967 3.709013 47 H 8.285556 8.718981 10.374761 8.627707 6.868253 48 H 7.027571 7.463004 8.476429 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090431 6.840397 4.147331 4.709932 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602941 4.080655 7.279566 5.198219 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053488 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619517 3.758545 10.646592 9.979891 30 C 10.414187 9.856196 4.267153 11.731560 11.230806 31 C 11.753777 11.065041 5.695679 13.054214 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155994 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591101 7.109979 3.980714 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605622 7.994935 5.958424 5.140000 45 H 9.245810 9.484220 2.740926 10.618048 10.833726 46 H 7.274657 6.488056 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697081 8.688944 4.628184 10.915312 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229726 8.000330 0.000000 26 C 8.956488 3.029918 11.059129 1.403617 9.169641 27 C 7.983301 3.768198 9.669928 1.403621 7.768643 28 C 10.003538 4.411548 12.148268 2.425143 10.004868 29 C 9.139174 4.951281 10.892458 2.426007 8.733134 30 C 10.088733 5.212540 12.075889 2.799650 9.809004 31 C 11.324085 6.617390 13.335235 4.228203 10.894876 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631385 3.889952 34 H 2.645771 4.497635 5.139727 5.981854 4.132603 35 H 6.304824 4.871554 5.719311 4.864151 6.452135 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697747 5.948898 5.370389 7.496883 38 H 3.671092 5.579702 5.075966 5.536584 3.129197 39 H 4.554380 7.206551 3.375023 7.310000 4.103267 40 H 4.637724 8.530782 2.164090 9.965471 5.932833 41 H 5.519939 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922610 4.803419 8.247886 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778309 8.578907 1.081216 45 H 9.135458 2.738618 11.322614 2.164558 9.573099 46 H 7.325265 4.029014 8.748691 2.148149 7.001395 47 H 10.886398 5.076620 13.148528 3.409852 10.947192 48 H 9.441500 5.892843 11.027409 3.411071 8.806625 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810322 6.134416 8.076449 7.512777 8.386296 33 H 5.731911 4.911283 6.825845 6.150542 7.008390 34 H 7.024887 6.428253 8.244720 7.741128 8.563299 35 H 6.187814 4.660841 7.125687 5.841478 6.979794 36 H 7.661143 6.340367 8.715522 7.574403 8.680373 37 H 6.510379 5.573784 7.606904 6.818048 7.743768 38 H 6.874911 5.163934 7.722068 6.239961 7.448557 39 H 8.704086 6.881616 9.575456 7.946368 9.241525 40 H 11.150005 10.190679 12.375512 11.514753 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279414 8.531262 10.408393 9.745078 10.622656 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750893 8.196863 10.477834 9.042867 10.156004 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323265 3.300970 0.000000 34 H 9.926248 2.578027 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775663 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613750 4.033237 2.566723 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621278 3.491034 40 H 13.895332 4.521077 6.125988 4.662506 6.452581 41 H 12.859454 5.808582 6.569948 6.159442 5.525951 42 H 11.905828 4.726938 3.641034 2.544233 6.711962 43 H 6.626644 5.172323 4.590774 5.263125 5.934273 44 H 11.147553 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842645 5.943544 7.047778 6.647651 46 H 4.597639 5.563060 4.413123 5.916010 3.817514 47 H 2.673705 8.957232 7.720742 9.090649 8.141804 48 H 2.673388 8.041608 6.637216 8.267292 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672330 2.394606 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234371 43 H 6.849191 5.674890 6.556678 8.261249 9.376089 44 H 7.091687 8.242646 3.647939 4.459925 6.724307 45 H 7.970147 6.712345 7.409601 9.223247 11.207164 46 H 5.513707 4.974407 4.243009 5.854089 9.416321 47 H 9.700426 8.515530 8.757596 10.637847 13.290393 48 H 7.821905 7.237619 6.324896 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432980 7.587232 0.000000 44 H 5.409186 4.166874 9.274835 0.000000 45 H 11.589706 9.337891 2.281232 10.236715 0.000000 46 H 8.334677 7.935852 4.777591 7.401098 4.298879 47 H 13.105067 11.246666 4.716161 11.429318 2.459447 48 H 10.351899 10.136490 6.332083 8.996037 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700511168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157925642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3219 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001738 -0.000001377 2 9 0.000000843 -0.000001207 0.000001039 3 9 -0.000000675 0.000000884 0.000002691 4 8 -0.000000554 0.000000761 0.000000583 5 7 0.000000289 -0.000000539 0.000002405 6 7 0.000000138 -0.000000167 -0.000001408 7 7 -0.000000139 0.000000195 0.000002626 8 7 0.000000299 -0.000000548 0.000004119 9 7 -0.000000884 0.000001209 -0.000003369 10 6 -0.000000045 0.000000029 0.000000568 11 6 0.000000152 -0.000000222 -0.000000624 12 6 0.000000512 -0.000000757 0.000001197 13 6 -0.000000221 0.000000260 0.000001151 14 6 -0.000000380 0.000000566 -0.000001270 15 6 0.000000499 -0.000000600 -0.000001145 16 6 0.000000239 -0.000000357 0.000001305 17 6 -0.000000802 0.000001112 0.000001514 18 6 0.000000490 -0.000000698 -0.000001869 19 6 0.000000107 -0.000000177 0.000001870 20 6 -0.000000974 0.000001342 0.000002006 21 6 0.000000577 -0.000000880 0.000003158 22 6 0.000001150 -0.000001574 -0.000001900 23 6 -0.000000541 0.000000679 0.000002202 24 6 0.000000270 -0.000000296 -0.000002183 25 6 -0.000000240 0.000000244 0.000003712 26 6 0.000000564 -0.000000773 -0.000002798 27 6 -0.000000406 0.000000575 -0.000001906 28 6 0.000000297 -0.000000416 -0.000003015 29 6 -0.000000747 0.000000981 -0.000002268 30 6 -0.000000379 0.000000477 -0.000002788 31 6 -0.000000343 0.000000980 -0.000003257 32 1 0.000000533 -0.000000737 -0.000000572 33 1 0.000000571 -0.000000802 0.000000885 34 1 0.000000944 -0.000001346 0.000001105 35 1 -0.000000744 0.000001070 -0.000001309 36 1 -0.000000579 0.000000839 -0.000000889 37 1 -0.000000218 0.000000356 -0.000002083 38 1 -0.000000604 0.000000820 0.000001296 39 1 -0.000001175 0.000001612 0.000001342 40 1 0.000000453 -0.000000684 0.000001998 41 1 -0.000001469 0.000002004 0.000002275 42 1 0.000001050 -0.000001508 0.000003067 43 1 0.000001539 -0.000002115 -0.000002219 44 1 -0.000000582 0.000000719 0.000004235 45 1 0.000001076 -0.000001437 -0.000003065 46 1 -0.000000641 0.000000947 -0.000001438 47 1 0.000000613 -0.000000745 -0.000003590 48 1 -0.000001131 0.000001666 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000021 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 DE= -1.23D-11 DEPred=-1.21D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00266 0.00323 0.00367 0.00630 Eigenvalues --- 0.00713 0.01026 0.01225 0.01439 0.01536 Eigenvalues --- 0.01813 0.01890 0.01921 0.02045 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02167 0.02173 Eigenvalues --- 0.02182 0.02197 0.02206 0.02211 0.02222 Eigenvalues --- 0.02244 0.02249 0.02257 0.02267 0.02423 Eigenvalues --- 0.02480 0.02511 0.02729 0.03009 0.04061 Eigenvalues --- 0.04909 0.05119 0.05385 0.05612 0.05643 Eigenvalues --- 0.05680 0.05911 0.06237 0.06700 0.06816 Eigenvalues --- 0.07887 0.08510 0.08609 0.09161 0.12671 Eigenvalues --- 0.14114 0.15194 0.15534 0.15956 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16064 0.16115 0.16202 0.16334 0.17231 Eigenvalues --- 0.17715 0.19749 0.20555 0.21699 0.22100 Eigenvalues --- 0.22546 0.22751 0.23113 0.23915 0.24147 Eigenvalues --- 0.24426 0.24628 0.24950 0.25002 0.25082 Eigenvalues --- 0.25303 0.25684 0.25853 0.26524 0.27408 Eigenvalues --- 0.28005 0.28703 0.30444 0.31866 0.32104 Eigenvalues --- 0.33047 0.33667 0.34239 0.34451 0.34452 Eigenvalues --- 0.34564 0.34672 0.34898 0.35206 0.35343 Eigenvalues --- 0.35358 0.35396 0.35464 0.35540 0.35561 Eigenvalues --- 0.35613 0.35904 0.35954 0.36205 0.36243 Eigenvalues --- 0.37122 0.40930 0.41644 0.42256 0.42383 Eigenvalues --- 0.43153 0.44477 0.44888 0.45440 0.46209 Eigenvalues --- 0.46533 0.46589 0.47203 0.47430 0.47698 Eigenvalues --- 0.48990 0.49207 0.49675 0.49742 0.52141 Eigenvalues --- 0.52958 0.53743 0.55265 0.56365 0.61276 Eigenvalues --- 0.63632 0.67037 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.71171834D-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= 1.57974392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 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0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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-1.01161 D11 1.06835 0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D13 1.94724 0.00000 0.00000 -0.00000 -0.00000 1.94724 D14 -2.25598 -0.00000 0.00000 -0.00000 -0.00000 -2.25598 D15 -0.18815 -0.00000 0.00000 -0.00000 -0.00000 -0.18815 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 0.00000 0.00000 -2.99386 D19 0.15641 0.00000 0.00000 0.00000 0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12692 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13914 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0.00000 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03876 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87913 0.00000 0.00000 0.00001 0.00001 1.87913 D64 -1.25138 0.00000 0.00000 0.00000 0.00000 -1.25138 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23767 D66 0.91500 0.00000 0.00000 0.00000 0.00000 0.91501 D67 -0.15533 0.00000 0.00000 0.00001 0.00001 -0.15533 D68 2.99734 0.00000 0.00000 0.00000 0.00000 2.99735 D69 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 0.00000 -0.00000 -0.00000 0.01976 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96780 0.00000 0.00000 0.00002 0.00002 -2.96778 D90 0.17582 0.00000 0.00000 0.00002 0.00002 0.17584 D91 0.18834 0.00000 0.00000 0.00002 0.00002 0.18836 D92 -2.95122 0.00000 0.00000 0.00002 0.00002 -2.95120 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000017 0.000004 NO Predicted change in Energy=-2.534407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632825 2.627172 2 9 0 -3.562654 -1.018481 1.751317 3 9 0 -6.953598 -0.906296 -1.480967 4 8 0 -0.769911 0.275775 -1.203431 5 7 0 -2.139024 1.986200 0.764109 6 7 0 1.556386 -1.068332 0.257610 7 7 0 -1.855436 2.696732 -0.349213 8 7 0 -3.726630 3.486167 0.631545 9 7 0 8.613789 0.927619 -1.746012 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873045 -1.582439 0.305180 12 6 0 -1.382051 0.793757 1.068237 13 6 0 -2.971756 -0.418653 -0.466332 14 6 0 -0.802269 -2.536164 -0.888730 15 6 0 0.489370 -1.405814 0.914330 16 6 0 -3.934345 -0.803627 0.467663 17 6 0 -3.417777 -0.208035 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752321 -0.367976 -2.134241 21 6 0 -3.261175 2.458893 1.325348 22 6 0 2.411947 -1.233516 2.402317 23 6 0 -5.660325 -0.748648 -1.156124 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836314 3.584682 -0.383299 26 6 0 5.139645 -0.645023 1.221746 27 6 0 3.983031 -0.109326 -0.832988 28 6 0 6.342572 -0.258849 0.652469 29 6 0 5.180571 0.278008 -1.414120 30 6 0 6.367990 0.206203 -0.671362 31 6 0 7.605732 0.603632 -1.263653 32 1 0 -1.530984 -2.008815 1.069291 33 1 0 -0.331573 1.063812 1.198856 34 1 0 -1.765720 0.383494 2.000948 35 1 0 -0.133834 -2.135185 -1.652066 36 1 0 -1.794028 -2.674818 -1.327205 37 1 0 -0.424429 -3.511171 -0.570236 38 1 0 -0.985530 1.225409 -1.277894 39 1 0 -2.686380 0.083470 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088751 -0.202525 -3.151990 42 1 0 -3.687301 2.036030 2.224049 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900754 4.328117 -1.165718 45 1 0 5.137265 -1.017382 2.241148 46 1 0 3.057593 -0.056002 -1.396306 47 1 0 7.264191 -0.319591 1.222249 48 1 0 5.204241 0.637771 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998358 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821075 7 N 5.869775 4.596697 6.344599 2.787308 1.350838 8 N 7.094597 4.644634 5.845491 4.734547 2.188142 9 N 9.345220 12.817347 15.677278 9.421949 11.092533 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593746 2.916476 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391093 2.829680 4.997056 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944616 4.298682 5.638701 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884034 3.516315 5.730087 4.167388 1.340764 22 C 1.712524 6.013809 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079830 6.603930 25 C 7.016573 5.125745 6.190783 3.986414 2.087559 26 C 4.702747 8.726393 12.394332 6.453852 7.753180 27 C 4.966849 8.027612 10.984757 4.782885 6.664946 28 C 6.077123 9.994899 13.481799 7.370048 8.774405 29 C 6.285553 9.388549 12.192010 5.954211 7.825540 30 C 6.759501 10.294995 13.392454 7.158042 8.808987 31 C 8.184046 11.681359 14.639030 8.382274 10.049059 32 H 2.797423 2.360848 6.092956 3.311170 4.052530 33 H 3.241539 3.883431 7.410398 2.565955 2.075255 34 H 3.293394 2.292776 6.379763 3.357273 2.058590 35 H 4.400744 4.958513 6.931712 2.533495 5.181168 36 H 4.822396 3.917753 5.456417 3.125722 5.120324 37 H 3.893447 4.631583 7.088361 3.855030 5.911125 38 H 5.145141 4.566479 6.340603 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331793 3.832825 40 H 6.972942 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369101 42 H 5.780847 3.093387 5.749185 4.832937 2.128630 43 H 2.449393 6.824942 11.106638 6.073502 6.613419 44 H 7.958248 6.126443 6.627519 4.578579 3.128744 45 H 4.435290 8.713697 12.651302 6.959318 8.009215 46 H 4.893369 7.393346 10.047593 3.846695 5.986887 47 H 6.780743 10.862271 14.484375 8.413393 9.692627 48 H 7.109458 9.856496 12.292794 6.111076 8.123680 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709131 12.825166 0.000000 10 C 3.191221 2.945105 4.383107 10.308135 0.000000 11 C 2.483688 4.438990 5.825824 10.025358 1.556551 12 C 3.571961 2.419622 3.596779 10.385313 1.549793 13 C 4.631441 3.311422 4.125868 11.733494 1.531781 14 C 3.005308 5.365020 6.865245 10.069502 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501119 4.152308 4.297945 12.858975 2.570162 17 C 5.440809 3.592128 4.418184 12.085073 2.544934 18 C 1.375826 5.982593 7.793717 6.859202 4.382408 19 C 6.832235 5.042154 4.744888 14.146689 3.860733 20 C 6.783158 4.579378 4.853456 13.434366 3.840038 21 C 6.065499 2.199277 1.324123 12.360939 3.507293 22 C 2.314959 6.420929 7.943121 7.768010 4.753079 23 C 7.360826 5.196050 4.986842 14.384303 4.326838 24 C 2.448989 6.709369 8.678393 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833082 4.039379 26 C 3.734769 7.909893 9.799281 4.832232 6.781742 27 C 2.828021 6.495822 8.631993 4.832472 5.530509 28 C 4.870191 8.771896 10.743110 3.509821 7.876745 29 C 4.212129 7.515959 9.685827 3.509862 6.824095 30 C 5.063493 8.598329 10.693787 2.592089 7.897764 31 C 6.457886 9.732984 11.845810 1.163537 9.213999 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999396 2.717554 4.209044 9.418615 2.165580 34 H 4.022861 3.298845 3.917527 11.048529 2.202772 35 H 2.764395 5.292330 7.051429 9.268792 2.819095 36 H 4.039518 5.460201 6.747547 11.021597 2.763156 37 H 3.252140 6.374535 7.830169 10.137786 3.497060 38 H 3.752380 1.945245 4.033685 9.615339 1.929747 39 H 5.199068 3.496017 4.751682 11.357904 2.709196 40 H 7.576656 5.867246 5.274364 15.005366 4.724257 41 H 7.518833 5.168712 5.456827 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973310 3.908267 43 H 3.358842 7.255809 8.682594 7.738160 5.766177 44 H 7.142382 2.102567 2.149676 12.020184 4.873404 45 H 4.093862 8.330815 10.071812 5.636195 7.082081 46 H 2.452320 5.728159 7.917375 5.653417 4.738564 47 H 5.836967 9.733206 11.646067 3.491064 8.862121 48 H 4.845926 7.644649 9.863815 3.491079 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740725 4.792099 2.440266 4.674960 6.151928 21 C 4.803777 2.523864 3.402081 5.991574 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074314 5.062650 2.795194 5.183379 6.522070 24 C 4.924542 5.527728 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153965 6.680283 8.288286 6.583074 4.722114 27 C 5.200670 5.763186 6.971311 5.365794 4.115782 28 C 7.344225 7.807090 9.382642 7.655731 5.970266 29 C 6.562281 7.035346 8.236751 6.632494 5.501300 30 C 7.522331 7.964582 9.362870 7.679872 6.298507 31 C 8.895494 9.287309 10.656643 8.982949 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614699 4.907392 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969447 2.862398 3.711553 6.238410 5.568324 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339644 6.867126 8.570014 6.883378 4.849149 46 H 4.546975 5.148446 6.111417 4.615991 3.709016 47 H 8.285554 8.718989 10.374764 8.627699 6.868252 48 H 7.027575 7.462977 8.476422 6.967906 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439887 4.090431 6.840393 4.147331 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080657 7.279564 5.198220 4.728677 26 C 9.106651 9.076561 2.508199 10.473418 10.449421 27 C 8.053483 7.460815 2.478564 9.350559 8.835527 28 C 10.293006 10.057130 3.777475 11.649527 11.440031 29 C 9.369777 8.619514 3.758544 10.646589 9.979890 30 C 10.414185 9.856197 4.267153 11.731558 11.230807 31 C 11.753774 11.065042 5.695680 13.054213 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189098 5.155995 35 H 4.550844 3.809542 4.075212 5.572532 4.968495 36 H 3.362122 2.986565 5.339830 4.148941 3.837229 37 H 4.552750 4.616869 4.323529 5.521846 5.572830 38 H 3.982394 2.866164 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348070 4.591101 7.109976 3.980713 5.090010 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483707 4.605624 7.994934 5.958425 5.140003 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274649 6.488051 2.666037 8.525523 7.850900 47 H 11.234362 11.094297 4.655296 12.600713 12.476575 48 H 9.697073 8.688941 4.628184 10.915307 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860298 2.536344 9.745381 0.000000 25 C 2.089828 7.649767 5.229728 8.000324 0.000000 26 C 8.956495 3.029919 11.059130 1.403616 9.169651 27 C 7.983275 3.768196 9.669925 1.403621 7.768615 28 C 10.003542 4.411548 12.148269 2.425143 10.004873 29 C 9.139147 4.951280 10.892456 2.426007 8.733105 30 C 10.088720 5.212539 12.075889 2.799650 9.808991 31 C 11.324071 6.617389 13.335235 4.228203 10.894861 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775307 6.101355 4.631378 3.889951 34 H 2.645771 4.497635 5.139727 5.981847 4.132604 35 H 6.304824 4.871553 5.719313 4.864153 6.452135 36 H 5.961841 5.803181 4.322922 6.375289 6.415502 37 H 6.876193 4.697746 5.948899 5.370392 7.496883 38 H 3.671091 5.579706 5.075966 5.536582 3.129197 39 H 4.554380 7.206553 3.375023 7.310001 4.103269 40 H 4.637723 8.530780 2.164090 9.965469 5.932833 41 H 5.519940 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922611 4.803418 8.247879 3.149725 43 H 7.584464 1.081201 9.808004 2.945849 8.443439 44 H 3.135173 8.478645 5.778310 8.578902 1.081216 45 H 9.135478 2.738621 11.322615 2.164558 9.573122 46 H 7.325225 4.029012 8.748687 2.148149 7.001350 47 H 10.886410 5.076621 13.148530 3.409852 10.947206 48 H 9.441462 5.892841 11.027407 3.411071 8.806581 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731917 4.911258 6.825847 6.150517 7.008378 34 H 7.024889 6.428234 8.244719 7.741109 8.563288 35 H 6.187808 4.660855 7.125683 5.841491 6.979799 36 H 7.661138 6.340379 8.715519 7.574415 8.680377 37 H 6.510371 5.573804 7.606899 6.818068 7.743775 38 H 6.874917 5.163919 7.722073 6.239946 7.448552 39 H 8.704089 6.881615 9.575459 7.946367 9.241527 40 H 11.150005 10.190674 12.375512 11.514748 12.545682 41 H 11.133080 9.363957 12.047914 10.426413 11.729344 42 H 9.279420 8.531238 10.408395 9.745053 10.622643 43 H 2.927564 4.311145 4.259441 5.312237 5.292619 44 H 9.750904 8.196835 10.477840 9.042836 10.155992 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323253 3.300971 0.000000 34 H 9.926237 2.578028 1.778472 0.000000 35 H 8.219055 3.061663 4.289574 4.727716 0.000000 36 H 9.955288 2.501188 4.743112 4.520030 1.775663 37 H 9.049637 2.483865 4.905994 4.855765 1.774300 38 H 8.613744 4.033237 2.566723 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621278 3.491034 40 H 13.895330 4.521076 6.125989 4.662506 6.452584 41 H 12.859456 5.808580 6.569948 6.159442 5.525952 42 H 11.905815 4.726937 3.641035 2.544233 6.711961 43 H 6.626642 5.172323 4.590777 5.263125 5.934272 44 H 11.147539 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842640 5.943562 7.047790 6.647637 46 H 4.597639 5.563064 4.413083 5.915982 3.817541 47 H 2.673705 8.957230 7.720750 9.090654 8.141796 48 H 2.673388 8.041612 6.637182 8.267267 6.066444 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133981 4.672329 2.394607 0.000000 40 H 4.961069 6.180687 6.006824 4.954207 0.000000 41 H 4.505250 6.274432 4.731560 2.501089 4.303193 42 H 6.195803 7.016109 4.496696 5.224838 4.234368 43 H 6.849190 5.674888 6.556682 8.261252 9.376087 44 H 7.091687 8.242646 3.647939 4.459928 6.724307 45 H 7.970135 6.712324 7.409614 9.223251 11.207164 46 H 5.513728 4.974441 4.242980 5.854084 9.416315 47 H 9.700419 8.515519 8.757605 10.637851 13.290394 48 H 7.821923 7.237647 6.324873 7.910470 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409189 4.166874 9.274839 0.000000 45 H 11.589708 9.337911 2.281239 10.236740 0.000000 46 H 8.334676 7.935815 4.777586 7.401052 4.298879 47 H 13.105070 11.246676 4.716163 11.429334 2.459447 48 H 10.351899 10.136454 6.332078 8.995990 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702003085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159417477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 932. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001253 -0.000001748 -0.000001405 2 9 0.000000843 -0.000001207 0.000001026 3 9 -0.000000656 0.000000886 0.000002696 4 8 -0.000000537 0.000000761 0.000000606 5 7 0.000000399 -0.000000592 0.000002322 6 7 0.000000130 -0.000000166 -0.000001376 7 7 -0.000000177 0.000000208 0.000002683 8 7 0.000000284 -0.000000464 0.000004049 9 7 -0.000000799 0.000001236 -0.000003414 10 6 -0.000000032 0.000000038 0.000000570 11 6 0.000000154 -0.000000191 -0.000000601 12 6 0.000000516 -0.000000738 0.000001203 13 6 -0.000000210 0.000000266 0.000001154 14 6 -0.000000373 0.000000544 -0.000001277 15 6 0.000000449 -0.000000615 -0.000001144 16 6 0.000000228 -0.000000369 0.000001349 17 6 -0.000000820 0.000001117 0.000001489 18 6 0.000000532 -0.000000712 -0.000001852 19 6 0.000000125 -0.000000180 0.000001885 20 6 -0.000000986 0.000001341 0.000002010 21 6 0.000000574 -0.000000873 0.000003146 22 6 0.000001161 -0.000001554 -0.000001936 23 6 -0.000000554 0.000000685 0.000002163 24 6 0.000000233 -0.000000297 -0.000002191 25 6 -0.000000262 0.000000203 0.000003752 26 6 0.000000620 -0.000000748 -0.000002810 27 6 -0.000000348 0.000000591 -0.000001956 28 6 0.000000327 -0.000000341 -0.000003171 29 6 -0.000000602 0.000000950 -0.000002181 30 6 -0.000000293 0.000000506 -0.000002843 31 6 -0.000000710 0.000000859 -0.000003073 32 1 0.000000542 -0.000000733 -0.000000579 33 1 0.000000559 -0.000000814 0.000000886 34 1 0.000000937 -0.000001352 0.000001107 35 1 -0.000000740 0.000001071 -0.000001317 36 1 -0.000000580 0.000000839 -0.000000890 37 1 -0.000000220 0.000000358 -0.000002086 38 1 -0.000000620 0.000000821 0.000001288 39 1 -0.000001172 0.000001620 0.000001340 40 1 0.000000448 -0.000000688 0.000001997 41 1 -0.000001467 0.000002007 0.000002279 42 1 0.000001029 -0.000001529 0.000003114 43 1 0.000001541 -0.000002112 -0.000002208 44 1 -0.000000578 0.000000710 0.000004249 45 1 0.000001071 -0.000001415 -0.000003032 46 1 -0.000000642 0.000000921 -0.000001445 47 1 0.000000570 -0.000000726 -0.000003582 48 1 -0.000001144 0.000001629 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001463 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 0.000000025 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=-2.53D-12 R= 6.82D+00 Trust test= 6.82D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00233 0.00342 0.00369 0.00641 Eigenvalues --- 0.00709 0.01027 0.01251 0.01439 0.01536 Eigenvalues --- 0.01814 0.01890 0.01924 0.02045 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02175 Eigenvalues --- 0.02183 0.02197 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02249 0.02257 0.02267 0.02422 Eigenvalues --- 0.02476 0.02511 0.02732 0.03004 0.04063 Eigenvalues --- 0.04905 0.05123 0.05398 0.05620 0.05644 Eigenvalues --- 0.05680 0.05908 0.06239 0.06704 0.06809 Eigenvalues --- 0.07882 0.08532 0.08617 0.09169 0.12699 Eigenvalues --- 0.14529 0.15208 0.15523 0.15958 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16063 0.16114 0.16215 0.16335 0.17224 Eigenvalues --- 0.17772 0.19732 0.20568 0.21719 0.22094 Eigenvalues --- 0.22561 0.22754 0.23197 0.23953 0.24150 Eigenvalues --- 0.24480 0.24643 0.24954 0.25002 0.25091 Eigenvalues --- 0.25298 0.25714 0.25883 0.26530 0.27446 Eigenvalues --- 0.27993 0.28703 0.30460 0.31918 0.32174 Eigenvalues --- 0.33056 0.33679 0.34242 0.34452 0.34459 Eigenvalues --- 0.34597 0.34670 0.34895 0.35242 0.35343 Eigenvalues --- 0.35359 0.35406 0.35469 0.35545 0.35568 Eigenvalues --- 0.35626 0.35908 0.35961 0.36212 0.36245 Eigenvalues --- 0.37148 0.40972 0.41625 0.42327 0.42556 Eigenvalues --- 0.43167 0.44572 0.44880 0.45463 0.46208 Eigenvalues --- 0.46544 0.46726 0.47325 0.47437 0.47755 Eigenvalues --- 0.49068 0.49370 0.49686 0.49977 0.52138 Eigenvalues --- 0.52928 0.53754 0.55413 0.56390 0.61329 Eigenvalues --- 0.63614 0.67172 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.68722537D-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= 1.41924666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000057 0.000004 NO Predicted change in Energy=-1.823431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632791 2.627172 2 9 0 -3.562661 -1.018508 1.751301 3 9 0 -6.953585 -0.906299 -1.481004 4 8 0 -0.769907 0.275811 -1.203407 5 7 0 -2.139050 1.986196 0.764147 6 7 0 1.556393 -1.068328 0.257606 7 7 0 -1.855461 2.696747 -0.349162 8 7 0 -3.726676 3.486142 0.631588 9 7 0 8.613811 0.927543 -1.746043 10 6 0 -1.497874 -0.216071 -0.101651 11 6 0 -0.873039 -1.582426 0.305174 12 6 0 -1.382068 0.793756 1.068262 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802258 -2.536137 -0.888746 15 6 0 0.489375 -1.405800 0.914326 16 6 0 -3.934346 -0.803638 0.467648 17 6 0 -3.417768 -0.208008 -1.772169 18 6 0 2.655993 -0.964097 1.077920 19 6 0 -5.274481 -0.974178 0.158671 20 6 0 -4.752307 -0.367953 -2.134255 21 6 0 -3.261213 2.458866 1.325381 22 6 0 2.411947 -1.233485 2.402317 23 6 0 -5.660315 -0.748648 -1.156150 24 6 0 3.943145 -0.572107 0.491542 25 6 0 -2.836351 3.584683 -0.383246 26 6 0 5.139642 -0.644942 1.221768 27 6 0 3.983055 -0.109424 -0.833027 28 6 0 6.342571 -0.258786 0.652485 29 6 0 5.180599 0.277891 -1.414166 30 6 0 6.368005 0.206165 -0.671381 31 6 0 7.605751 0.603573 -1.263678 32 1 0 -1.530976 -2.008815 1.069280 33 1 0 -0.331593 1.063819 1.198891 34 1 0 -1.765737 0.383476 2.000966 35 1 0 -0.133828 -2.135144 -1.652080 36 1 0 -1.794016 -2.674794 -1.327221 37 1 0 -0.424410 -3.511145 -0.570265 38 1 0 -0.985535 1.225443 -1.277861 39 1 0 -2.686368 0.083514 -2.517738 40 1 0 -5.988707 -1.269875 0.918402 41 1 0 -5.088732 -0.202489 -3.152004 42 1 0 -3.687342 2.035983 2.224072 43 1 0 3.095247 -1.209118 3.239875 44 1 0 -2.900794 4.328129 -1.165655 45 1 0 5.137250 -1.017218 2.241200 46 1 0 3.057627 -0.056161 -1.396367 47 1 0 7.264180 -0.319465 1.222288 48 1 0 5.204281 0.637576 -2.437897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545598 4.266736 6.301771 0.000000 5 N 4.998331 3.468340 6.048718 2.944697 0.000000 6 N 2.562171 5.332760 8.687275 3.058258 4.821100 7 N 5.869747 4.596694 6.344594 2.787309 1.350838 8 N 7.094571 4.644623 5.845471 4.734545 2.188142 9 N 9.345223 12.817371 15.677278 9.421962 11.092602 10 C 3.815763 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105375 6.373431 2.395725 3.814250 12 C 3.593721 2.916475 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826789 14 C 3.952750 4.110095 6.391085 2.829684 4.997056 15 C 1.749179 4.155662 7.834843 2.983019 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330791 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298676 5.638716 19 C 6.554761 2.338538 2.347879 4.869180 4.354462 20 C 7.394406 4.115340 2.358427 4.140099 4.557617 21 C 5.884010 3.516305 5.730074 4.167385 1.340765 22 C 1.712524 6.013816 10.143985 5.040180 5.810467 23 C 7.505983 3.595309 1.342733 4.996783 4.854505 24 C 3.975730 7.623870 11.078869 5.079830 6.603962 25 C 7.016545 5.125737 6.190769 3.986413 2.087559 26 C 4.702747 8.726399 12.394330 6.453838 7.753171 27 C 4.966852 8.027641 10.984762 4.782911 6.665041 28 C 6.077124 9.994909 13.481796 7.370039 8.774413 29 C 6.285556 9.388579 12.192013 5.954237 7.825638 30 C 6.759504 10.295016 13.392455 7.158051 8.809043 31 C 8.184048 11.681381 14.639030 8.382285 10.049123 32 H 2.797427 2.360849 6.092962 3.311170 4.052526 33 H 3.241508 3.883432 7.410397 2.565952 2.075255 34 H 3.293372 2.292777 6.379766 3.357272 2.058590 35 H 4.400755 4.958506 6.931697 2.533498 5.181169 36 H 4.822405 3.917740 5.456407 3.125732 5.120322 37 H 3.893468 4.631579 7.088356 3.855032 5.911125 38 H 5.145118 4.566477 6.340601 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331795 3.832822 40 H 6.972947 2.577325 2.611576 5.841840 5.044369 41 H 8.347111 5.199728 2.601012 4.762147 5.369097 42 H 5.780825 3.093375 5.749171 4.832933 2.128630 43 H 2.449391 6.824949 11.106639 6.073482 6.613405 44 H 7.958220 6.126436 6.627503 4.578578 3.128744 45 H 4.435290 8.713694 12.651301 6.959293 8.009165 46 H 4.893373 7.393385 10.047600 3.846746 5.987027 47 H 6.780742 10.862274 14.484371 8.413377 9.692610 48 H 7.109461 9.856534 12.292799 6.111118 8.123815 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709203 12.825256 0.000000 10 C 3.191231 2.945104 4.383102 10.308154 0.000000 11 C 2.483688 4.438990 5.825820 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385365 1.549793 13 C 4.631446 3.311419 4.125856 11.733506 1.531781 14 C 3.005299 5.365022 6.865237 10.069477 2.546784 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501126 4.152304 4.297931 12.858991 2.570162 17 C 5.440810 3.592124 4.418169 12.085075 2.544934 18 C 1.375826 5.982604 7.793735 6.859203 4.382412 19 C 6.832239 5.042150 4.744871 14.146700 3.860733 20 C 6.783158 4.579373 4.853438 13.434364 3.840038 21 C 6.065523 2.199277 1.324123 12.361019 3.507289 22 C 2.314959 6.420914 7.943114 7.768014 4.753071 23 C 7.360827 5.196045 4.986823 14.384306 4.326838 24 C 2.448988 6.709398 8.678430 5.391740 5.484826 25 C 6.430973 1.323532 1.353617 11.833166 4.039375 26 C 3.734773 7.909878 9.799273 4.832232 6.781738 27 C 2.828015 6.495922 8.632100 4.832473 5.530540 28 C 4.870194 8.771899 10.743122 3.509821 7.876746 29 C 4.212124 7.516065 9.685945 3.509863 6.824125 30 C 5.063493 8.598385 10.693857 2.592089 7.897780 31 C 6.457885 9.733049 11.845891 1.163537 9.214016 32 H 3.327939 4.925401 5.933567 10.930002 2.141519 33 H 2.999427 2.717553 4.209046 9.418676 2.165580 34 H 4.022884 3.298845 3.917526 11.048579 2.202773 35 H 2.764388 5.292333 7.051422 9.268768 2.819094 36 H 4.039512 5.460204 6.747536 11.021574 2.763158 37 H 3.252123 6.374536 7.830162 10.137743 3.497060 38 H 3.752392 1.945247 4.033684 9.615372 1.929747 39 H 5.199067 3.496014 4.751670 11.357902 2.709197 40 H 7.576662 5.867242 5.274348 15.005380 4.724256 41 H 7.518830 5.168707 5.456809 13.820759 4.711592 42 H 6.403163 3.227062 2.154185 12.973388 3.908261 43 H 3.358843 7.255789 8.682584 7.738169 5.766168 44 H 7.142404 2.102567 2.149676 12.020273 4.873401 45 H 4.093873 8.330758 10.071757 5.636194 7.082066 46 H 2.452307 5.728314 7.917530 5.653417 4.738612 47 H 5.836971 9.733183 11.646050 3.491063 8.862115 48 H 4.845918 7.644799 9.863978 3.491080 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827706 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740726 4.792098 2.440266 4.674955 6.151927 21 C 4.803773 2.523864 3.402072 5.991567 5.401067 22 C 3.912915 4.503772 6.154459 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924542 5.527755 6.982614 5.318031 3.578032 25 C 5.570237 3.465702 4.006478 6.469738 6.135884 26 C 6.153971 6.680278 8.288283 6.583089 4.722118 27 C 5.200663 5.763262 6.971330 5.365749 4.115779 28 C 7.344228 7.807097 9.382641 7.655737 5.970269 29 C 6.562274 7.035422 8.236770 6.632449 5.501297 30 C 7.522330 7.964625 9.362880 7.679853 6.298507 31 C 8.895492 9.287357 10.656654 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745431 1.088792 2.861022 4.219345 3.076984 35 H 2.163972 4.187699 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786091 3.728872 39 H 3.745978 3.881371 2.131164 3.614700 4.907389 40 H 5.161762 5.049966 3.426967 5.636352 6.479510 41 H 5.623911 5.704604 3.426535 5.379787 7.007016 42 H 4.969442 2.862396 3.711542 6.238399 5.568328 43 H 4.949659 5.364117 7.153274 5.830698 3.498204 44 H 6.419485 4.448450 4.798534 7.183222 6.978360 45 H 6.339656 6.867089 8.570004 6.883417 4.849158 46 H 4.546962 5.148558 6.111447 4.615914 3.709008 47 H 8.285560 8.718978 10.374758 8.627718 6.868256 48 H 7.027565 7.463078 8.476449 6.967842 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751684 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439875 4.090421 6.840412 4.147318 4.709920 22 C 6.648545 7.243170 1.373374 8.011390 8.523859 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709733 1.467738 9.232393 9.085559 25 C 4.602931 4.080645 7.279577 5.198208 4.728664 26 C 9.106653 9.076553 2.508199 10.473420 10.449415 27 C 8.053504 7.460824 2.478564 9.350575 8.835530 28 C 10.293010 10.057124 3.777476 11.649530 11.440025 29 C 9.369799 8.619522 3.758545 10.646604 9.979893 30 C 10.414198 9.856197 4.267154 11.731568 11.230805 31 C 11.753789 11.065043 5.695680 13.054223 12.426720 32 H 2.755104 3.857035 4.315346 3.989175 4.830325 33 H 4.123340 4.468692 3.612858 5.446800 5.718614 34 H 2.909153 4.161203 4.713774 4.189100 5.155997 35 H 4.550834 3.809532 4.075211 5.572520 4.968482 36 H 3.362111 2.986566 5.339828 4.148928 3.837226 37 H 4.552746 4.616868 4.323522 5.521842 5.572828 38 H 3.982393 2.866161 4.858447 5.029614 4.178624 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591091 7.109995 3.980698 5.089998 43 H 7.567353 8.279020 2.219692 8.921959 9.548452 44 H 5.483697 4.605612 7.994945 5.958413 5.139987 45 H 9.245807 9.484212 2.740927 10.618047 10.833721 46 H 7.274679 6.488067 2.666037 8.525545 7.850909 47 H 11.234361 11.094287 4.655296 12.600712 12.476566 48 H 9.697101 8.688954 4.628185 10.915327 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711881 8.835110 0.000000 24 C 7.860334 2.536345 9.745383 0.000000 25 C 2.089828 7.649754 5.229714 8.000357 0.000000 26 C 8.956490 3.029916 11.059128 1.403617 9.169638 27 C 7.983374 3.768202 9.669933 1.403621 7.768722 28 C 10.003554 4.411548 12.148268 2.425143 10.004879 29 C 9.139254 4.951285 10.892464 2.426007 8.733221 30 C 10.088784 5.212543 12.075892 2.799651 9.809056 31 C 11.324144 6.617393 13.335238 4.228203 10.894938 32 H 4.797861 4.233765 4.857160 5.688928 5.924614 33 H 3.247280 3.775295 6.101354 4.631412 3.889952 34 H 2.645771 4.497632 5.139730 5.981875 4.132603 35 H 6.304819 4.871560 5.719299 4.864145 6.452131 36 H 5.961831 5.803185 4.322913 6.375281 6.415497 37 H 6.876187 4.697755 5.948895 5.370374 7.496880 38 H 3.671091 5.579688 5.075965 5.536593 3.129196 39 H 4.554372 7.206542 3.375023 7.309996 4.103259 40 H 4.637711 8.530787 2.164089 9.965479 5.932822 41 H 5.519928 9.390081 2.146725 9.746119 5.204029 42 H 1.080769 6.922609 4.803404 8.247916 3.149725 43 H 7.584456 1.081201 9.808003 2.945853 8.443423 44 H 3.135173 8.478631 5.778296 8.578934 1.081216 45 H 9.135429 2.738614 11.322612 2.164559 9.573063 46 H 7.325368 4.029019 8.748700 2.148149 7.001510 47 H 10.886397 5.076619 13.148526 3.409852 10.947184 48 H 9.441607 5.892848 11.027417 3.411071 8.806747 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731910 4.911352 6.825856 6.150610 7.008431 34 H 7.024888 6.428304 8.244730 7.741179 8.563332 35 H 6.187825 4.660806 7.125692 5.841444 6.979780 36 H 7.661152 6.340340 8.715526 7.574375 8.680360 37 H 6.510389 5.573733 7.606904 6.817997 7.743741 38 H 6.874902 5.163975 7.722067 6.240003 7.448577 39 H 8.704079 6.881620 9.575449 7.946371 9.241524 40 H 11.150010 10.190692 12.375518 11.514766 12.545694 41 H 11.133071 9.363955 12.047905 10.426409 11.729336 42 H 9.279418 8.531332 10.408410 9.745154 10.622706 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750888 8.196944 10.477844 9.042958 10.156059 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323310 3.300969 0.000000 34 H 9.926285 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727719 0.000000 36 H 9.955267 2.501187 4.743116 4.520028 1.775663 37 H 9.049597 2.483866 4.905998 4.855765 1.774300 38 H 8.613775 4.033237 2.566721 3.473950 3.486975 39 H 10.381273 4.310391 4.507692 4.621280 3.491027 40 H 13.895343 4.521080 6.125989 4.662509 6.452571 41 H 12.859448 5.808587 6.569946 6.159444 5.525939 42 H 11.905887 4.726927 3.641037 2.544232 6.711953 43 H 6.626650 5.172324 4.590762 5.263118 5.934279 44 H 11.147619 6.857710 4.779915 5.184219 7.047454 45 H 4.583081 6.842653 5.943515 7.047758 6.647680 46 H 4.597639 5.563052 4.413222 5.916079 3.817452 47 H 2.673705 8.957236 7.720738 9.090647 8.141818 48 H 2.673388 8.041601 6.637304 8.267359 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133989 4.672331 2.394605 0.000000 40 H 4.961053 6.180681 6.006822 4.954207 0.000000 41 H 4.505250 6.274431 4.731557 2.501088 4.303193 42 H 6.195788 7.016100 4.496695 5.224830 4.234354 43 H 6.849195 5.674899 6.556661 8.261240 9.376094 44 H 7.091684 8.242643 3.647939 4.459917 6.724295 45 H 7.970172 6.712382 7.409576 9.223238 11.207165 46 H 5.513661 4.974328 4.243078 5.854098 9.416338 47 H 9.700438 8.515544 8.757584 10.637838 13.290396 48 H 7.821864 7.237547 6.324958 7.910480 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432973 7.587229 0.000000 44 H 5.409173 4.166875 9.274821 0.000000 45 H 11.589700 9.337866 2.281218 10.236677 0.000000 46 H 8.334677 7.935947 4.777601 7.401216 4.298879 47 H 13.105058 11.246667 4.716158 11.429308 2.459445 48 H 10.351897 10.136589 6.332093 8.996166 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699522146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156936140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2453 948. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001148 -0.000001716 -0.000001593 2 9 0.000000759 -0.000001218 0.000000942 3 9 -0.000000713 0.000000866 0.000002703 4 8 -0.000000559 0.000000737 0.000000324 5 7 0.000000583 -0.000000554 0.000002060 6 7 0.000000304 -0.000000095 -0.000001377 7 7 -0.000000409 0.000000127 0.000002840 8 7 0.000000223 -0.000000097 0.000003784 9 7 -0.000000746 0.000001280 -0.000003447 10 6 0.000000134 -0.000000035 0.000000804 11 6 0.000000237 -0.000000182 -0.000000607 12 6 0.000000523 -0.000000487 0.000001252 13 6 -0.000000104 0.000000271 0.000000906 14 6 -0.000000401 0.000000453 -0.000001255 15 6 0.000000324 -0.000000690 -0.000000830 16 6 0.000000125 -0.000000485 0.000001763 17 6 -0.000000963 0.000001117 0.000001305 18 6 0.000000476 -0.000000692 -0.000001818 19 6 0.000000055 -0.000000164 0.000001824 20 6 -0.000001109 0.000001287 0.000002125 21 6 0.000000826 -0.000001224 0.000003308 22 6 0.000001236 -0.000001596 -0.000001951 23 6 -0.000000304 0.000000787 0.000002019 24 6 0.000000257 -0.000000295 -0.000002232 25 6 -0.000000221 0.000000158 0.000003848 26 6 0.000000665 -0.000000751 -0.000002833 27 6 -0.000000410 0.000000612 -0.000001992 28 6 0.000000255 -0.000000500 -0.000002936 29 6 -0.000000768 0.000000985 -0.000002163 30 6 -0.000000222 0.000000553 -0.000002925 31 6 -0.000000709 0.000000851 -0.000003071 32 1 0.000000529 -0.000000733 -0.000000585 33 1 0.000000496 -0.000000797 0.000000907 34 1 0.000000901 -0.000001423 0.000001091 35 1 -0.000000702 0.000001122 -0.000001344 36 1 -0.000000602 0.000000851 -0.000000891 37 1 -0.000000233 0.000000392 -0.000002081 38 1 -0.000000593 0.000000825 0.000001338 39 1 -0.000001112 0.000001594 0.000001399 40 1 0.000000466 -0.000000687 0.000002034 41 1 -0.000001458 0.000001998 0.000002305 42 1 0.000000908 -0.000001492 0.000003198 43 1 0.000001582 -0.000002107 -0.000002267 44 1 -0.000000593 0.000000722 0.000004231 45 1 0.000001062 -0.000001471 -0.000003068 46 1 -0.000000592 0.000000974 -0.000001425 47 1 0.000000603 -0.000000757 -0.000003595 48 1 -0.000001154 0.000001686 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000075 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= 6.50D-11 DEPred=-1.82D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00157 0.00284 0.00325 0.00381 0.00634 Eigenvalues --- 0.00711 0.01023 0.01220 0.01448 0.01536 Eigenvalues --- 0.01815 0.01891 0.01922 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02167 0.02175 Eigenvalues --- 0.02182 0.02197 0.02206 0.02214 0.02223 Eigenvalues --- 0.02244 0.02250 0.02257 0.02267 0.02420 Eigenvalues --- 0.02477 0.02510 0.02735 0.03023 0.04055 Eigenvalues --- 0.04903 0.05090 0.05388 0.05615 0.05643 Eigenvalues --- 0.05680 0.05913 0.06233 0.06698 0.06824 Eigenvalues --- 0.07893 0.08503 0.08618 0.09161 0.12676 Eigenvalues --- 0.14215 0.15170 0.15475 0.15956 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16063 0.16114 0.16200 0.16333 0.17220 Eigenvalues --- 0.17735 0.19804 0.20592 0.21632 0.22095 Eigenvalues --- 0.22535 0.22746 0.23130 0.23927 0.24145 Eigenvalues --- 0.24428 0.24627 0.24957 0.25005 0.25087 Eigenvalues --- 0.25296 0.25700 0.25860 0.26512 0.27416 Eigenvalues --- 0.28002 0.28716 0.30464 0.31871 0.32066 Eigenvalues --- 0.33013 0.33661 0.34245 0.34450 0.34452 Eigenvalues --- 0.34561 0.34668 0.34901 0.35189 0.35342 Eigenvalues --- 0.35360 0.35394 0.35461 0.35543 0.35553 Eigenvalues --- 0.35623 0.35906 0.35955 0.36173 0.36233 Eigenvalues --- 0.37104 0.40854 0.41628 0.42319 0.42566 Eigenvalues --- 0.43171 0.44499 0.44858 0.45411 0.46126 Eigenvalues --- 0.46535 0.46579 0.47232 0.47431 0.47704 Eigenvalues --- 0.48961 0.49085 0.49655 0.49753 0.52171 Eigenvalues --- 0.52835 0.53713 0.55232 0.56377 0.61233 Eigenvalues --- 0.63548 0.67059 1.26049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.89875561D-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: 0.35128 0.64872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 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 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.955394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632823 2.627171 2 9 0 -3.562656 -1.018490 1.751312 3 9 0 -6.953596 -0.906293 -1.480975 4 8 0 -0.769910 0.275782 -1.203426 5 7 0 -2.139028 1.986199 0.764118 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855440 2.696734 -0.349201 8 7 0 -3.726635 3.486165 0.631559 9 7 0 8.613792 0.927606 -1.746018 10 6 0 -1.497872 -0.216083 -0.101660 11 6 0 -0.873044 -1.582438 0.305177 12 6 0 -1.382054 0.793755 1.068242 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802267 -2.536159 -0.888736 15 6 0 0.489371 -1.405814 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964110 1.077921 19 6 0 -5.274483 -0.974165 0.158692 20 6 0 -4.752319 -0.367968 -2.134244 21 6 0 -3.261179 2.458890 1.325358 22 6 0 2.411947 -1.233514 2.402316 23 6 0 -5.660323 -0.748646 -1.156129 24 6 0 3.943137 -0.572107 0.491547 25 6 0 -2.836318 3.584684 -0.383285 26 6 0 5.139642 -0.644994 1.221754 27 6 0 3.983037 -0.109358 -0.833000 28 6 0 6.342569 -0.258822 0.652476 29 6 0 5.180578 0.277973 -1.414133 30 6 0 6.367992 0.206196 -0.671366 31 6 0 7.605734 0.603622 -1.263658 32 1 0 -1.530983 -2.008817 1.069286 33 1 0 -0.331577 1.063811 1.198865 34 1 0 -1.765724 0.383487 2.000951 35 1 0 -0.133833 -2.135176 -1.652071 36 1 0 -1.794025 -2.674813 -1.327211 37 1 0 -0.424426 -3.511166 -0.570245 38 1 0 -0.985531 1.225416 -1.277887 39 1 0 -2.686378 0.083482 -2.517743 40 1 0 -5.988707 -1.269850 0.918430 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687305 2.036023 2.224058 43 1 0 3.095249 -1.209152 3.239872 44 1 0 -2.900759 4.328121 -1.165702 45 1 0 5.137258 -1.017325 2.241166 46 1 0 3.057602 -0.056057 -1.396326 47 1 0 7.264184 -0.319541 1.222265 48 1 0 5.204251 0.637710 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266737 6.301771 0.000000 5 N 4.998353 3.468345 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821079 7 N 5.869771 4.596698 6.344597 2.787308 1.350838 8 N 7.094593 4.644637 5.845491 4.734548 2.188142 9 N 9.345221 12.817351 15.677277 9.421950 11.092544 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593742 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110100 6.391093 2.829680 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298681 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557620 21 C 5.884030 3.516318 5.730088 4.167389 1.340765 22 C 1.712524 6.013810 10.143985 5.040195 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623857 11.078869 5.079829 6.603935 25 C 7.016568 5.125746 6.190782 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453847 7.753170 27 C 4.966850 8.027619 10.984759 4.782892 6.664970 28 C 6.077123 9.994899 13.481797 7.370044 8.774399 29 C 6.285554 9.388556 12.192011 5.954218 7.825563 30 C 6.759502 10.294998 13.392454 7.158043 8.808996 31 C 8.184047 11.681362 14.639030 8.382275 10.049069 32 H 2.797424 2.360847 6.092957 3.311170 4.052529 33 H 3.241533 3.883432 7.410397 2.565955 2.075255 34 H 3.293392 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931710 2.533495 5.181169 36 H 4.822397 3.917750 5.456416 3.125723 5.120324 37 H 3.893450 4.631581 7.088361 3.855030 5.911125 38 H 5.145138 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780844 3.093392 5.749187 4.832938 2.128631 43 H 2.449393 6.824943 11.106638 6.073499 6.613416 44 H 7.958244 6.126445 6.627517 4.578579 3.128744 45 H 4.435290 8.713694 12.651301 6.959309 8.009193 46 H 4.893371 7.393357 10.047595 3.846710 5.986927 47 H 6.780743 10.862269 14.484373 8.413386 9.692612 48 H 7.109459 9.856505 12.292795 6.111087 8.123715 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602977 10.709143 12.825179 0.000000 10 C 3.191223 2.945104 4.383108 10.308137 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571965 2.419622 3.596779 10.385322 1.549793 13 C 4.631442 3.311421 4.125869 11.733495 1.531781 14 C 3.005306 5.365020 6.865246 10.069497 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297947 12.858977 2.570162 17 C 5.440810 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982595 7.793719 6.859202 4.382409 19 C 6.832235 5.042153 4.744890 14.146690 3.860733 20 C 6.783159 4.579376 4.853456 13.434365 3.840038 21 C 6.065503 2.199277 1.324123 12.360951 3.507294 22 C 2.314959 6.420926 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986843 14.384302 4.326838 24 C 2.448988 6.709373 8.678397 5.391739 5.484818 25 C 6.430953 1.323532 1.353616 11.833094 4.039379 26 C 3.734770 7.909882 9.799269 4.832232 6.781739 27 C 2.828019 6.495848 8.632020 4.832472 5.530517 28 C 4.870192 8.771889 10.743102 3.509821 7.876743 29 C 4.212127 7.515985 9.685855 3.509862 6.824102 30 C 5.063493 8.598338 10.693798 2.592089 7.897766 31 C 6.457886 9.732994 11.845822 1.163537 9.214001 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999401 2.717555 4.209044 9.418626 2.165580 34 H 4.022866 3.298845 3.917527 11.048538 2.202772 35 H 2.764394 5.292330 7.051430 9.268786 2.819095 36 H 4.039517 5.460201 6.747548 11.021592 2.763156 37 H 3.252138 6.374534 7.830170 10.137777 3.497060 38 H 3.752383 1.945245 4.033686 9.615344 1.929747 39 H 5.199068 3.496014 4.751682 11.357903 2.709196 40 H 7.576657 5.867246 5.274367 15.005368 4.724257 41 H 7.518833 5.168709 5.456827 13.820765 4.711593 42 H 6.403144 3.227062 2.154185 12.973322 3.908268 43 H 3.358842 7.255806 8.682592 7.738163 5.766176 44 H 7.142385 2.102567 2.149676 12.020197 4.873404 45 H 4.093866 8.330791 10.071785 5.636195 7.082074 46 H 2.452315 5.728204 7.917419 5.653417 4.738578 47 H 5.836968 9.733190 11.646048 3.491064 8.862117 48 H 4.845923 7.644689 9.863857 3.491079 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680276 8.288284 6.583081 4.722116 27 C 5.200667 5.763206 6.971316 5.365780 4.115781 28 C 7.344226 7.807086 9.382640 7.655735 5.970267 29 C 6.562278 7.035365 8.236756 6.632481 5.501299 30 C 7.522331 7.964590 9.362872 7.679868 6.298507 31 C 8.895493 9.287317 10.656644 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711555 6.238411 5.568326 43 H 4.949660 5.364127 7.153279 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339649 6.867110 8.570010 6.883393 4.849152 46 H 4.546970 5.148479 6.111426 4.615966 3.709013 47 H 8.285557 8.718979 10.374761 8.627708 6.868254 48 H 7.027571 7.463004 8.476429 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090432 6.840395 4.147333 4.709933 22 C 6.648543 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085561 25 C 4.602941 4.080655 7.279565 5.198220 4.728676 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053488 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369782 8.619517 3.758545 10.646592 9.979891 30 C 10.414187 9.856196 4.267153 11.731559 11.230806 31 C 11.753776 11.065041 5.695680 13.054214 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612843 5.446800 5.718615 34 H 2.909149 4.161200 4.713761 4.189097 5.155994 35 H 4.550842 3.809542 4.075212 5.572530 4.968494 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521846 5.572831 38 H 3.982394 2.866163 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591103 7.109978 3.980716 5.090012 43 H 7.567351 8.279027 2.219691 8.921957 9.548457 44 H 5.483707 4.605622 7.994935 5.958425 5.140000 45 H 9.245809 9.484219 2.740926 10.618047 10.833726 46 H 7.274657 6.488057 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697080 8.688945 4.628184 10.915312 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860302 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229727 8.000329 0.000000 26 C 8.956485 3.029918 11.059129 1.403617 9.169638 27 C 7.983300 3.768198 9.669928 1.403621 7.768642 28 C 10.003535 4.411548 12.148268 2.425143 10.004865 29 C 9.139172 4.951282 10.892458 2.426007 8.733133 30 C 10.088730 5.212540 12.075889 2.799650 9.809001 31 C 11.324082 6.617390 13.335235 4.228203 10.894873 32 H 4.797869 4.233764 4.857155 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631383 3.889952 34 H 2.645771 4.497635 5.139726 5.981853 4.132603 35 H 6.304825 4.871554 5.719311 4.864151 6.452135 36 H 5.961842 5.803182 4.322921 6.375287 6.415502 37 H 6.876194 4.697747 5.948899 5.370389 7.496884 38 H 3.671092 5.579703 5.075966 5.536584 3.129197 39 H 4.554381 7.206551 3.375023 7.310000 4.103268 40 H 4.637726 8.530781 2.164090 9.965471 5.932833 41 H 5.519941 9.390087 2.146725 9.746124 5.204041 42 H 1.080769 6.922609 4.803421 8.247884 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778309 8.578905 1.081216 45 H 9.135454 2.738618 11.322613 2.164558 9.573095 46 H 7.325266 4.029014 8.748692 2.148149 7.001396 47 H 10.886394 5.076620 13.148528 3.409852 10.947188 48 H 9.441499 5.892844 11.027410 3.411071 8.806624 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731909 4.911283 6.825843 6.150541 7.008388 34 H 7.024885 6.428253 8.244718 7.741127 8.563297 35 H 6.187815 4.660840 7.125688 5.841477 6.979795 36 H 7.661144 6.340367 8.715523 7.574403 8.680373 37 H 6.510381 5.573784 7.606906 6.818049 7.743769 38 H 6.874910 5.163934 7.722067 6.239961 7.448556 39 H 8.704086 6.881617 9.575456 7.946369 9.241526 40 H 11.150005 10.190678 12.375512 11.514752 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279410 8.531261 10.408389 9.745077 10.622653 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750890 8.196863 10.477831 9.042865 10.156002 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323263 3.300970 0.000000 34 H 9.926247 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501188 4.743113 4.520030 1.775664 37 H 9.049629 2.483865 4.905995 4.855765 1.774300 38 H 8.613749 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621277 3.491034 40 H 13.895332 4.521077 6.125988 4.662506 6.452582 41 H 12.859454 5.808582 6.569948 6.159441 5.525952 42 H 11.905825 4.726939 3.641034 2.544233 6.711963 43 H 6.626644 5.172323 4.590774 5.263125 5.934273 44 H 11.147551 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943541 7.047776 6.647653 46 H 4.597639 5.563060 4.413123 5.916010 3.817512 47 H 2.673705 8.957233 7.720739 9.090646 8.141805 48 H 2.673388 8.041608 6.637215 8.267292 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195804 7.016111 4.496697 5.224839 4.234373 43 H 6.849191 5.674890 6.556679 8.261250 9.376088 44 H 7.091687 8.242646 3.647939 4.459925 6.724307 45 H 7.970149 6.712347 7.409600 9.223247 11.207163 46 H 5.513706 4.974406 4.243010 5.854089 9.416321 47 H 9.700428 8.515532 8.757594 10.637847 13.290392 48 H 7.821905 7.237618 6.324896 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409186 4.166874 9.274836 0.000000 45 H 11.589706 9.337887 2.281231 10.236711 0.000000 46 H 8.334677 7.935853 4.777592 7.401099 4.298879 47 H 13.105067 11.246661 4.716160 11.429314 2.459447 48 H 10.351900 10.136489 6.332083 8.996036 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700352914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157767444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3177 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2334 1718. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001292 -0.000001731 -0.000001376 2 9 0.000000851 -0.000001215 0.000001068 3 9 -0.000000685 0.000000882 0.000002685 4 8 -0.000000569 0.000000771 0.000000598 5 7 0.000000181 -0.000000438 0.000002380 6 7 0.000000081 -0.000000182 -0.000001462 7 7 -0.000000133 0.000000186 0.000002697 8 7 0.000000187 -0.000000561 0.000004231 9 7 -0.000000875 0.000001200 -0.000003375 10 6 -0.000000085 0.000000037 0.000000578 11 6 0.000000145 -0.000000239 -0.000000638 12 6 0.000000512 -0.000000751 0.000001203 13 6 -0.000000242 0.000000250 0.000001135 14 6 -0.000000379 0.000000576 -0.000001273 15 6 0.000000512 -0.000000589 -0.000001140 16 6 0.000000262 -0.000000328 0.000001193 17 6 -0.000000753 0.000001109 0.000001592 18 6 0.000000493 -0.000000703 -0.000001873 19 6 0.000000105 -0.000000184 0.000001873 20 6 -0.000000961 0.000001348 0.000001995 21 6 0.000000662 -0.000000993 0.000003194 22 6 0.000001105 -0.000001581 -0.000001822 23 6 -0.000000553 0.000000665 0.000002244 24 6 0.000000306 -0.000000286 -0.000002180 25 6 -0.000000096 0.000000211 0.000003582 26 6 0.000000589 -0.000000755 -0.000002779 27 6 -0.000000398 0.000000570 -0.000001935 28 6 0.000000303 -0.000000357 -0.000003129 29 6 -0.000000608 0.000000969 -0.000002230 30 6 -0.000000328 0.000000492 -0.000002825 31 6 -0.000000508 0.000000936 -0.000003178 32 1 0.000000547 -0.000000738 -0.000000572 33 1 0.000000562 -0.000000807 0.000000886 34 1 0.000000958 -0.000001335 0.000001090 35 1 -0.000000752 0.000001063 -0.000001301 36 1 -0.000000568 0.000000840 -0.000000886 37 1 -0.000000218 0.000000354 -0.000002086 38 1 -0.000000592 0.000000813 0.000001289 39 1 -0.000001188 0.000001615 0.000001343 40 1 0.000000455 -0.000000688 0.000001994 41 1 -0.000001476 0.000002009 0.000002263 42 1 0.000001056 -0.000001484 0.000003025 43 1 0.000001544 -0.000002113 -0.000002219 44 1 -0.000000598 0.000000755 0.000004215 45 1 0.000001067 -0.000001417 -0.000003051 46 1 -0.000000662 0.000000923 -0.000001451 47 1 0.000000593 -0.000000728 -0.000003576 48 1 -0.000001142 0.000001629 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 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 DE= -5.37D-11 DEPred=-3.96D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00116 0.00228 0.00353 0.00371 0.00644 Eigenvalues --- 0.00708 0.01026 0.01259 0.01442 0.01536 Eigenvalues --- 0.01813 0.01892 0.01925 0.02046 0.02061 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02267 0.02423 Eigenvalues --- 0.02481 0.02511 0.02733 0.03011 0.04069 Eigenvalues --- 0.04907 0.05153 0.05410 0.05619 0.05646 Eigenvalues --- 0.05680 0.05913 0.06242 0.06707 0.06805 Eigenvalues --- 0.07890 0.08542 0.08631 0.09173 0.12724 Eigenvalues --- 0.14620 0.15190 0.15648 0.15962 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16062 0.16116 0.16233 0.16336 0.17242 Eigenvalues --- 0.17812 0.19837 0.20606 0.21834 0.22090 Eigenvalues --- 0.22580 0.22755 0.23242 0.23944 0.24176 Eigenvalues --- 0.24536 0.24665 0.24953 0.25001 0.25100 Eigenvalues --- 0.25313 0.25732 0.25891 0.26530 0.27440 Eigenvalues --- 0.27988 0.28734 0.30500 0.31939 0.32211 Eigenvalues --- 0.33033 0.33687 0.34248 0.34452 0.34459 Eigenvalues --- 0.34591 0.34670 0.34895 0.35269 0.35343 Eigenvalues --- 0.35360 0.35414 0.35471 0.35546 0.35573 Eigenvalues --- 0.35634 0.35912 0.35965 0.36195 0.36250 Eigenvalues --- 0.37097 0.41072 0.41630 0.42350 0.42728 Eigenvalues --- 0.43177 0.44604 0.44983 0.45539 0.46190 Eigenvalues --- 0.46541 0.46781 0.47330 0.47445 0.47731 Eigenvalues --- 0.49113 0.49310 0.49687 0.50142 0.52162 Eigenvalues --- 0.52978 0.53756 0.55582 0.56407 0.61285 Eigenvalues --- 0.63538 0.67285 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.98337680D-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: 0.68274 0.31726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 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3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 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=-7.582865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627172 2 9 0 -3.562658 -1.018498 1.751308 3 9 0 -6.953593 -0.906297 -1.480986 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139036 1.986198 0.764128 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855448 2.696739 -0.349188 8 7 0 -3.726648 3.486160 0.631569 9 7 0 8.613798 0.927584 -1.746028 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582433 0.305177 12 6 0 -1.382060 0.793756 1.068249 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888738 15 6 0 0.489373 -1.405808 0.914328 16 6 0 -3.934346 -0.803634 0.467655 17 6 0 -3.417773 -0.208022 -1.772168 18 6 0 2.655990 -0.964105 1.077921 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752315 -0.367964 -2.134248 21 6 0 -3.261190 2.458883 1.325366 22 6 0 2.411948 -1.233505 2.402316 23 6 0 -5.660321 -0.748648 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584685 -0.383272 26 6 0 5.139642 -0.644978 1.221759 27 6 0 3.983043 -0.109380 -0.833009 28 6 0 6.342570 -0.258811 0.652479 29 6 0 5.180584 0.277946 -1.414144 30 6 0 6.367997 0.206185 -0.671371 31 6 0 7.605740 0.603605 -1.263665 32 1 0 -1.530980 -2.008816 1.069285 33 1 0 -0.331584 1.063814 1.198874 34 1 0 -1.765731 0.383484 2.000956 35 1 0 -0.133831 -2.135165 -1.652073 36 1 0 -1.794022 -2.674806 -1.327214 37 1 0 -0.424420 -3.511158 -0.570251 38 1 0 -0.985533 1.225425 -1.277878 39 1 0 -2.686375 0.083493 -2.517741 40 1 0 -5.988707 -1.269861 0.918419 41 1 0 -5.088743 -0.202505 -3.151997 42 1 0 -3.687318 2.036012 2.224063 43 1 0 3.095249 -1.209142 3.239873 44 1 0 -2.900769 4.328125 -1.165686 45 1 0 5.137256 -1.017291 2.241177 46 1 0 3.057610 -0.056090 -1.396339 47 1 0 7.264183 -0.319518 1.222272 48 1 0 5.204261 0.637666 -2.437863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998347 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869764 4.596698 6.344597 2.787308 1.350838 8 N 7.094587 4.644636 5.845488 4.734548 2.188142 9 N 9.345221 12.817358 15.677277 9.421955 11.092565 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593736 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391090 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884025 3.516317 5.730086 4.167388 1.340765 22 C 1.712524 6.013813 10.143986 5.040191 5.810474 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016562 5.125746 6.190780 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453845 7.753172 27 C 4.966851 8.027627 10.984760 4.782899 6.664994 28 C 6.077123 9.994904 13.481797 7.370043 8.774405 29 C 6.285555 9.388564 12.192012 5.954224 7.825589 30 C 6.759502 10.295005 13.392454 7.158046 8.809013 31 C 8.184047 11.681370 14.639030 8.382279 10.049088 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241525 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292777 6.379762 3.357273 2.058590 35 H 4.400748 4.958508 6.931705 2.533496 5.181169 36 H 4.822399 3.917746 5.456413 3.125726 5.120323 37 H 3.893455 4.631580 7.088359 3.855031 5.911126 38 H 5.145132 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780839 3.093390 5.749184 4.832937 2.128631 43 H 2.449392 6.824947 11.106639 6.073494 6.613415 44 H 7.958237 6.126445 6.627516 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959304 8.009185 46 H 4.893371 7.393366 10.047597 3.846722 5.986961 47 H 6.780742 10.862272 14.484373 8.413384 9.692614 48 H 7.109460 9.856515 12.292796 6.111098 8.123749 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709163 12.825205 0.000000 10 C 3.191225 2.945104 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125868 11.733499 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501123 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982599 7.793725 6.859202 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783158 4.579375 4.853453 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420923 7.943119 7.768012 4.753076 23 C 7.360827 5.196048 4.986840 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833118 4.039379 26 C 3.734771 7.909882 9.799271 4.832232 6.781740 27 C 2.828017 6.495872 8.632046 4.832472 5.530525 28 C 4.870193 8.771894 10.743110 3.509821 7.876744 29 C 4.212126 7.516012 9.685885 3.509862 6.824110 30 C 5.063493 8.598355 10.693818 2.592089 7.897771 31 C 6.457886 9.733014 11.845845 1.163537 9.214007 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999410 2.717555 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917526 11.048554 2.202772 35 H 2.764392 5.292331 7.051428 9.268779 2.819094 36 H 4.039515 5.460202 6.747546 11.021585 2.763157 37 H 3.252133 6.374535 7.830168 10.137765 3.497060 38 H 3.752385 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496014 4.751680 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005372 4.724257 41 H 7.518832 5.168708 5.456823 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973345 3.908267 43 H 3.358842 7.255802 8.682591 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020222 4.873404 45 H 4.093868 8.330781 10.071777 5.636194 7.082072 46 H 2.452313 5.728240 7.917456 5.653417 4.738590 47 H 5.836969 9.733189 11.646050 3.491064 8.862117 48 H 4.845922 7.644725 9.863897 3.491079 7.148800 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861208 4.277685 2.217227 19 C 4.445685 4.370793 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153968 6.680278 8.288284 6.583083 4.722117 27 C 5.200666 5.763226 6.971321 5.365770 4.115780 28 C 7.344227 7.807092 9.382641 7.655735 5.970267 29 C 6.562277 7.035385 8.236761 6.632470 5.501298 30 C 7.522331 7.964603 9.362875 7.679862 6.298507 31 C 8.895492 9.287332 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711553 6.238409 5.568328 43 H 4.949659 5.364126 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339651 6.867105 8.570009 6.883400 4.849154 46 H 4.546968 5.148505 6.111433 4.615949 3.709012 47 H 8.285558 8.718981 10.374760 8.627710 6.868254 48 H 7.027569 7.463029 8.476436 6.967872 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090430 6.840402 4.147331 4.709931 22 C 6.648544 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602941 4.080654 7.279570 5.198219 4.728674 26 C 9.106651 9.076557 2.508199 10.473418 10.449418 27 C 8.053494 7.460820 2.478564 9.350567 8.835529 28 C 10.293007 10.057127 3.777475 11.649528 11.440028 29 C 9.369788 8.619519 3.758545 10.646596 9.979892 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809538 4.075211 5.572526 4.968490 36 H 3.362116 2.986567 5.339829 4.148935 3.837229 37 H 4.552748 4.616869 4.323525 5.521844 5.572830 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591100 7.109985 3.980714 5.090009 43 H 7.567353 8.279025 2.219692 8.921959 9.548456 44 H 5.483707 4.605621 7.994938 5.958424 5.139999 45 H 9.245809 9.484217 2.740926 10.618048 10.833724 46 H 7.274665 6.488060 2.666037 8.525535 7.850905 47 H 11.234361 11.094291 4.655296 12.600712 12.476570 48 H 9.697088 8.688948 4.628185 10.915317 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860314 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000339 0.000000 26 C 8.956488 3.029917 11.059129 1.403617 9.169639 27 C 7.983325 3.768200 9.669930 1.403621 7.768668 28 C 10.003543 4.411548 12.148268 2.425143 10.004870 29 C 9.139200 4.951283 10.892460 2.426007 8.733162 30 C 10.088749 5.212541 12.075890 2.799651 9.809020 31 C 11.324103 6.617391 13.335236 4.228203 10.894895 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631395 3.889952 34 H 2.645771 4.497637 5.139727 5.981863 4.132603 35 H 6.304824 4.871555 5.719307 4.864149 6.452134 36 H 5.961840 5.803182 4.322918 6.375285 6.415502 37 H 6.876193 4.697749 5.948897 5.370383 7.496883 38 H 3.671092 5.579699 5.075965 5.536587 3.129197 39 H 4.554378 7.206548 3.375023 7.309999 4.103266 40 H 4.637724 8.530784 2.164090 9.965474 5.932833 41 H 5.519938 9.390086 2.146725 9.746123 5.204039 42 H 1.080769 6.922611 4.803417 8.247896 3.149725 43 H 7.584462 1.081201 9.808005 2.945851 8.443433 44 H 3.135173 8.478640 5.778308 8.578915 1.081216 45 H 9.135447 2.738616 11.322613 2.164558 9.573085 46 H 7.325300 4.029016 8.748694 2.148149 7.001433 47 H 10.886397 5.076620 13.148528 3.409852 10.947187 48 H 9.441535 5.892845 11.027412 3.411071 8.806665 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731911 4.911307 6.825850 6.150565 7.008404 34 H 7.024888 6.428271 8.244725 7.741146 8.563311 35 H 6.187817 4.660829 7.125688 5.841466 6.979789 36 H 7.661146 6.340357 8.715523 7.574393 8.680368 37 H 6.510382 5.573766 7.606904 6.818031 7.743758 38 H 6.874908 5.163948 7.722068 6.239975 7.448564 39 H 8.704084 6.881617 9.575454 7.946370 9.241525 40 H 11.150007 10.190683 12.375514 11.514757 12.545688 41 H 11.133076 9.363956 12.047910 10.426411 11.729340 42 H 9.279415 8.531285 10.408398 9.745103 10.622672 43 H 2.927561 4.311151 4.259441 5.312244 5.292624 44 H 9.750890 8.196889 10.477836 9.042896 10.156021 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926262 2.578026 1.778471 0.000000 35 H 8.219044 3.061663 4.289577 4.727718 0.000000 36 H 9.955277 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855766 1.774300 38 H 8.613758 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310389 4.507693 4.621277 3.491032 40 H 13.895336 4.521078 6.125989 4.662506 6.452578 41 H 12.859452 5.808584 6.569947 6.159441 5.525948 42 H 11.905847 4.726937 3.641034 2.544233 6.711960 43 H 6.626646 5.172323 4.590772 5.263126 5.934274 44 H 11.147573 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842648 5.943534 7.047773 6.647661 46 H 4.597639 5.563057 4.413157 5.916034 3.817492 47 H 2.673705 8.957234 7.720740 9.090649 8.141809 48 H 2.673388 8.041606 6.637246 8.267315 6.066406 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672331 2.394605 0.000000 40 H 4.961061 6.180683 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224837 4.234370 43 H 6.849192 5.674891 6.556674 8.261247 9.376091 44 H 7.091688 8.242646 3.647940 4.459924 6.724307 45 H 7.970156 6.712357 7.409593 9.223244 11.207164 46 H 5.513691 4.974380 4.243032 5.854092 9.416327 47 H 9.700430 8.515535 8.757592 10.637844 13.290394 48 H 7.821891 7.237594 6.324917 7.910475 11.840009 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587233 0.000000 44 H 5.409184 4.166875 9.274832 0.000000 45 H 11.589704 9.337883 2.281226 10.236701 0.000000 46 H 8.334677 7.935884 4.777595 7.401137 4.298879 47 H 13.105064 11.246665 4.716160 11.429313 2.459446 48 H 10.351898 10.136523 6.332086 8.996079 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698120548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155535059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001244 -0.000001747 -0.000001406 2 9 0.000000845 -0.000001208 0.000001036 3 9 -0.000000666 0.000000886 0.000002695 4 8 -0.000000545 0.000000744 0.000000547 5 7 0.000000308 -0.000000678 0.000002522 6 7 0.000000153 -0.000000154 -0.000001402 7 7 -0.000000049 0.000000252 0.000002494 8 7 0.000000433 -0.000000592 0.000004067 9 7 -0.000000809 0.000001236 -0.000003406 10 6 -0.000000021 0.000000003 0.000000589 11 6 0.000000154 -0.000000201 -0.000000606 12 6 0.000000538 -0.000000811 0.000001174 13 6 -0.000000199 0.000000281 0.000001166 14 6 -0.000000372 0.000000560 -0.000001278 15 6 0.000000488 -0.000000614 -0.000001113 16 6 0.000000198 -0.000000367 0.000001349 17 6 -0.000000832 0.000001116 0.000001472 18 6 0.000000465 -0.000000714 -0.000001902 19 6 0.000000118 -0.000000171 0.000001869 20 6 -0.000000992 0.000001336 0.000002013 21 6 0.000000468 -0.000000728 0.000003100 22 6 0.000001157 -0.000001566 -0.000001878 23 6 -0.000000539 0.000000682 0.000002189 24 6 0.000000267 -0.000000291 -0.000002192 25 6 -0.000000443 0.000000287 0.000003823 26 6 0.000000618 -0.000000765 -0.000002796 27 6 -0.000000383 0.000000593 -0.000001945 28 6 0.000000324 -0.000000360 -0.000003161 29 6 -0.000000598 0.000000976 -0.000002182 30 6 -0.000000281 0.000000514 -0.000002847 31 6 -0.000000680 0.000000870 -0.000003096 32 1 0.000000532 -0.000000735 -0.000000573 33 1 0.000000583 -0.000000790 0.000000884 34 1 0.000000934 -0.000001352 0.000001108 35 1 -0.000000745 0.000001069 -0.000001307 36 1 -0.000000581 0.000000840 -0.000000887 37 1 -0.000000220 0.000000360 -0.000002080 38 1 -0.000000609 0.000000838 0.000001311 39 1 -0.000001157 0.000001612 0.000001341 40 1 0.000000456 -0.000000683 0.000001998 41 1 -0.000001468 0.000002003 0.000002274 42 1 0.000001062 -0.000001515 0.000003067 43 1 0.000001552 -0.000002108 -0.000002215 44 1 -0.000000556 0.000000684 0.000004247 45 1 0.000001067 -0.000001444 -0.000003050 46 1 -0.000000649 0.000000943 -0.000001435 47 1 0.000000580 -0.000000748 -0.000003590 48 1 -0.000001151 0.000001654 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000025 Search for a local minimum. Step number 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= 4.91D-11 DEPred=-7.58D-12 R=-6.48D+00 Trust test=-6.48D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00145 0.00264 0.00331 0.00366 0.00630 Eigenvalues --- 0.00709 0.01022 0.01218 0.01440 0.01536 Eigenvalues --- 0.01814 0.01892 0.01921 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02167 0.02174 Eigenvalues --- 0.02183 0.02197 0.02207 0.02214 0.02223 Eigenvalues --- 0.02244 0.02250 0.02258 0.02268 0.02422 Eigenvalues --- 0.02481 0.02511 0.02729 0.03017 0.04063 Eigenvalues --- 0.04910 0.05132 0.05390 0.05614 0.05645 Eigenvalues --- 0.05680 0.05912 0.06237 0.06700 0.06817 Eigenvalues --- 0.07895 0.08510 0.08627 0.09164 0.12659 Eigenvalues --- 0.14061 0.15130 0.15576 0.15958 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16068 0.16118 0.16215 0.16335 0.17231 Eigenvalues --- 0.17746 0.19870 0.20566 0.21737 0.22088 Eigenvalues --- 0.22543 0.22749 0.23123 0.23927 0.24156 Eigenvalues --- 0.24458 0.24625 0.24947 0.25002 0.25094 Eigenvalues --- 0.25313 0.25737 0.25851 0.26490 0.27417 Eigenvalues --- 0.28009 0.28716 0.30516 0.31855 0.32115 Eigenvalues --- 0.33003 0.33689 0.34246 0.34451 0.34452 Eigenvalues --- 0.34567 0.34669 0.34900 0.35213 0.35342 Eigenvalues --- 0.35360 0.35391 0.35465 0.35546 0.35567 Eigenvalues --- 0.35633 0.35908 0.35957 0.36189 0.36241 Eigenvalues --- 0.37163 0.40771 0.41620 0.42326 0.42506 Eigenvalues --- 0.43175 0.44476 0.44908 0.45493 0.46167 Eigenvalues --- 0.46541 0.46599 0.47219 0.47430 0.47709 Eigenvalues --- 0.48962 0.49171 0.49693 0.49821 0.52177 Eigenvalues --- 0.53026 0.53769 0.55294 0.56393 0.61237 Eigenvalues --- 0.63490 0.67032 1.26113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.53874028D-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= 1.44512366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 0.00000 0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 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0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.717444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627170 2 9 0 -3.562654 -1.018484 1.751315 3 9 0 -6.953599 -0.906291 -1.480967 4 8 0 -0.769911 0.275776 -1.203431 5 7 0 -2.139023 1.986199 0.764112 6 7 0 1.556386 -1.068334 0.257609 7 7 0 -1.855435 2.696732 -0.349210 8 7 0 -3.726627 3.486167 0.631551 9 7 0 8.613788 0.927620 -1.746012 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873046 -1.582441 0.305177 12 6 0 -1.382050 0.793755 1.068237 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536164 -0.888733 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803627 0.467662 17 6 0 -3.417778 -0.208032 -1.772167 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974160 0.158697 20 6 0 -4.752322 -0.367971 -2.134241 21 6 0 -3.261172 2.458892 1.325352 22 6 0 2.411946 -1.233518 2.402316 23 6 0 -5.660325 -0.748645 -1.156124 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836312 3.584682 -0.383294 26 6 0 5.139642 -0.645008 1.221751 27 6 0 3.983033 -0.109341 -0.832993 28 6 0 6.342569 -0.258833 0.652474 29 6 0 5.180573 0.277993 -1.414125 30 6 0 6.367990 0.206203 -0.671362 31 6 0 7.605731 0.603633 -1.263652 32 1 0 -1.530984 -2.008817 1.069288 33 1 0 -0.331572 1.063809 1.198857 34 1 0 -1.765719 0.383490 2.000948 35 1 0 -0.133834 -2.135184 -1.652069 36 1 0 -1.794028 -2.674818 -1.327209 37 1 0 -0.424430 -3.511171 -0.570241 38 1 0 -0.985530 1.225409 -1.277893 39 1 0 -2.686381 0.083474 -2.517744 40 1 0 -5.988707 -1.269842 0.918437 41 1 0 -5.088753 -0.202518 -3.151990 42 1 0 -3.687298 2.036028 2.224053 43 1 0 3.095248 -1.209156 3.239872 44 1 0 -2.900752 4.328118 -1.165713 45 1 0 5.137260 -1.017354 2.241157 46 1 0 3.057597 -0.056029 -1.396316 47 1 0 7.264186 -0.319563 1.222259 48 1 0 5.204245 0.637744 -2.437833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998356 3.468344 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869774 4.596697 6.344598 2.787308 1.350838 8 N 7.094595 4.644636 5.845491 4.734548 2.188142 9 N 9.345220 12.817346 15.677278 9.421948 11.092531 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593745 2.916476 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110101 6.391095 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255230 9.944616 4.298682 5.638699 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884032 3.516316 5.730088 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623853 11.078869 5.079829 6.603928 25 C 7.016572 5.125746 6.190782 3.986415 2.087559 26 C 4.702747 8.726390 12.394331 6.453849 7.753170 27 C 4.966850 8.027613 10.984759 4.782887 6.664953 28 C 6.077123 9.994897 13.481798 7.370045 8.774396 29 C 6.285554 9.388550 12.192011 5.954213 7.825545 30 C 6.759501 10.294994 13.392454 7.158042 8.808986 31 C 8.184046 11.681357 14.639030 8.382273 10.049057 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241538 3.883432 7.410398 2.565955 2.075255 34 H 3.293393 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958513 6.931713 2.533495 5.181168 36 H 4.822396 3.917753 5.456419 3.125722 5.120324 37 H 3.893447 4.631583 7.088362 3.855030 5.911125 38 H 5.145141 4.566479 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369100 42 H 5.780845 3.093390 5.749186 4.832938 2.128631 43 H 2.449393 6.824941 11.106637 6.073502 6.613416 44 H 7.958247 6.126444 6.627518 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959313 8.009200 46 H 4.893370 7.393349 10.047594 3.846702 5.986902 47 H 6.780743 10.862267 14.484374 8.413389 9.692614 48 H 7.109458 9.856498 12.292795 6.111080 8.123691 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709129 12.825164 0.000000 10 C 3.191221 2.945104 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311421 4.125869 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069502 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152308 4.297946 12.858974 2.570162 17 C 5.440810 3.592127 4.418185 12.085072 2.544934 18 C 1.375826 5.982592 7.793715 6.859202 4.382408 19 C 6.832235 5.042153 4.744889 14.146688 3.860733 20 C 6.783159 4.579377 4.853456 13.434366 3.840038 21 C 6.065498 2.199277 1.324123 12.360937 3.507294 22 C 2.314959 6.420927 7.943118 7.768010 4.753078 23 C 7.360826 5.196048 4.986843 14.384302 4.326838 24 C 2.448989 6.709367 8.678390 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833080 4.039379 26 C 3.734770 7.909883 9.799269 4.832232 6.781740 27 C 2.828020 6.495829 8.632000 4.832472 5.530511 28 C 4.870191 8.771887 10.743099 3.509821 7.876742 29 C 4.212128 7.515966 9.685834 3.509862 6.824097 30 C 5.063493 8.598327 10.693785 2.592089 7.897763 31 C 6.457886 9.732982 11.845807 1.163537 9.213998 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999395 2.717555 4.209044 9.418613 2.165580 34 H 4.022860 3.298845 3.917527 11.048527 2.202772 35 H 2.764396 5.292330 7.051430 9.268792 2.819095 36 H 4.039518 5.460201 6.747549 11.021596 2.763156 37 H 3.252141 6.374535 7.830170 10.137786 3.497060 38 H 3.752380 1.945245 4.033685 9.615338 1.929747 39 H 5.199069 3.496016 4.751683 11.357904 2.709196 40 H 7.576656 5.867245 5.274365 15.005365 4.724257 41 H 7.518834 5.168710 5.456827 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973307 3.908268 43 H 3.358842 7.255807 8.682591 7.738161 5.766176 44 H 7.142382 2.102567 2.149676 12.020182 4.873405 45 H 4.093864 8.330799 10.071794 5.636195 7.082077 46 H 2.452318 5.728176 7.917392 5.653416 4.738569 47 H 5.836968 9.733192 11.646050 3.491063 8.862118 48 H 4.845925 7.644662 9.863828 3.491079 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803777 2.523864 3.402082 5.991575 5.401063 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680275 8.288284 6.583079 4.722115 27 C 5.200668 5.763191 6.971313 5.365789 4.115782 28 C 7.344226 7.807083 9.382640 7.655735 5.970266 29 C 6.562279 7.035350 8.236753 6.632489 5.501299 30 C 7.522331 7.964580 9.362870 7.679872 6.298507 31 C 8.895493 9.287307 10.656642 8.982948 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076977 35 H 2.163971 4.187695 3.522251 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969448 2.862398 3.711554 6.238411 5.568324 43 H 4.949660 5.364126 7.153278 5.830692 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339646 6.867115 8.570011 6.883386 4.849151 46 H 4.546973 5.148458 6.111420 4.615980 3.709015 47 H 8.285556 8.718979 10.374761 8.627706 6.868253 48 H 7.027573 7.462985 8.476425 6.967899 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090432 6.840391 4.147332 4.709933 22 C 6.648541 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080656 7.279562 5.198220 4.728677 26 C 9.106649 9.076560 2.508199 10.473416 10.449420 27 C 8.053484 7.460817 2.478564 9.350560 8.835528 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369779 8.619516 3.758545 10.646590 9.979892 30 C 10.414184 9.856197 4.267153 11.731558 11.230807 31 C 11.753773 11.065041 5.695679 13.054212 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612838 5.446800 5.718616 34 H 2.909150 4.161201 4.713755 4.189097 5.155994 35 H 4.550844 3.809544 4.075213 5.572533 4.968496 36 H 3.362123 2.986567 5.339831 4.148943 3.837231 37 H 4.552751 4.616870 4.323530 5.521847 5.572832 38 H 3.982394 2.866164 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591102 7.109973 3.980715 5.090012 43 H 7.567350 8.279027 2.219691 8.921955 9.548457 44 H 5.483707 4.605623 7.994932 5.958425 5.140002 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274652 6.488054 2.666037 8.525526 7.850902 47 H 11.234359 11.094295 4.655296 12.600710 12.476574 48 H 9.697076 8.688943 4.628184 10.915308 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860295 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229727 8.000322 0.000000 26 C 8.956485 3.029918 11.059129 1.403617 9.169640 27 C 7.983281 3.768197 9.669927 1.403621 7.768623 28 C 10.003532 4.411548 12.148268 2.425143 10.004863 29 C 9.139153 4.951281 10.892457 2.426007 8.733112 30 C 10.088718 5.212540 12.075889 2.799650 9.808989 31 C 11.324068 6.617390 13.335234 4.228203 10.894859 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631375 3.889952 34 H 2.645771 4.497633 5.139727 5.981846 4.132604 35 H 6.304825 4.871554 5.719314 4.864154 6.452135 36 H 5.961843 5.803181 4.322924 6.375289 6.415503 37 H 6.876194 4.697747 5.948900 5.370393 7.496884 38 H 3.671092 5.579705 5.075966 5.536581 3.129197 39 H 4.554381 7.206552 3.375023 7.310001 4.103269 40 H 4.637724 8.530779 2.164090 9.965469 5.932833 41 H 5.519941 9.390088 2.146725 9.746126 5.204042 42 H 1.080769 6.922607 4.803419 8.247876 3.149725 43 H 7.584461 1.081201 9.808003 2.945850 8.443437 44 H 3.135173 8.478643 5.778310 8.578899 1.081216 45 H 9.135461 2.738619 11.322613 2.164558 9.573105 46 H 7.325240 4.029013 8.748690 2.148149 7.001368 47 H 10.886395 5.076621 13.148529 3.409852 10.947191 48 H 9.441474 5.892842 11.027408 3.411071 8.806595 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731908 4.911264 6.825839 6.150522 7.008376 34 H 7.024882 6.428239 8.244713 7.741113 8.563287 35 H 6.187813 4.660850 7.125687 5.841487 6.979799 36 H 7.661143 6.340374 8.715523 7.574411 8.680377 37 H 6.510378 5.573797 7.606906 6.818062 7.743776 38 H 6.874912 5.163924 7.722067 6.239950 7.448551 39 H 8.704088 6.881616 9.575458 7.946369 9.241527 40 H 11.150003 10.190675 12.375510 11.514749 12.545681 41 H 11.133080 9.363958 12.047914 10.426414 11.729344 42 H 9.279409 8.531243 10.408385 9.745058 10.622641 43 H 2.927563 4.311147 4.259441 5.312239 5.292620 44 H 9.750893 8.196843 10.477829 9.042844 10.155990 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926236 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955287 2.501189 4.743112 4.520030 1.775663 37 H 9.049637 2.483865 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566723 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621278 3.491036 40 H 13.895329 4.521076 6.125988 4.662506 6.452585 41 H 12.859456 5.808581 6.569948 6.159442 5.525954 42 H 11.905812 4.726938 3.641034 2.544233 6.711962 43 H 6.626643 5.172323 4.590775 5.263122 5.934273 44 H 11.147537 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842643 5.943548 7.047779 6.647646 46 H 4.597639 5.563062 4.413097 5.915991 3.817529 47 H 2.673705 8.957232 7.720739 9.090645 8.141802 48 H 2.673388 8.041610 6.637192 8.267274 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505252 6.274434 4.731559 2.501089 4.303193 42 H 6.195805 7.016111 4.496697 5.224839 4.234371 43 H 6.849191 5.674889 6.556680 8.261251 9.376086 44 H 7.091687 8.242646 3.647940 4.459927 6.724307 45 H 7.970143 6.712338 7.409606 9.223249 11.207162 46 H 5.513718 4.974426 4.242992 5.854088 9.416317 47 H 9.700425 8.515529 8.757597 10.637849 13.290391 48 H 7.821916 7.237637 6.324881 7.910472 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432981 7.587229 0.000000 44 H 5.409188 4.166874 9.274837 0.000000 45 H 11.589708 9.337894 2.281235 10.236722 0.000000 46 H 8.334678 7.935829 4.777589 7.401070 4.298879 47 H 13.105069 11.246661 4.716161 11.429318 2.459447 48 H 10.351901 10.136464 6.332080 8.996006 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702526670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159941132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3408 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001266 -0.000001733 -0.000001374 2 9 0.000000834 -0.000001204 0.000001009 3 9 -0.000000674 0.000000880 0.000002688 4 8 -0.000000555 0.000000783 0.000000648 5 7 0.000000392 -0.000000481 0.000002229 6 7 0.000000133 -0.000000179 -0.000001381 7 7 -0.000000270 0.000000125 0.000002853 8 7 0.000000137 -0.000000411 0.000004089 9 7 -0.000000849 0.000001218 -0.000003390 10 6 -0.000000070 0.000000084 0.000000545 11 6 0.000000154 -0.000000253 -0.000000588 12 6 0.000000473 -0.000000643 0.000001214 13 6 -0.000000265 0.000000225 0.000001146 14 6 -0.000000384 0.000000554 -0.000001275 15 6 0.000000446 -0.000000596 -0.000001169 16 6 0.000000292 -0.000000350 0.000001269 17 6 -0.000000767 0.000001111 0.000001577 18 6 0.000000549 -0.000000691 -0.000001846 19 6 0.000000165 -0.000000189 0.000001940 20 6 -0.000000944 0.000001357 0.000001984 21 6 0.000000716 -0.000001034 0.000003171 22 6 0.000001157 -0.000001554 -0.000001959 23 6 -0.000000593 0.000000676 0.000002161 24 6 0.000000231 -0.000000298 -0.000002179 25 6 -0.000000082 0.000000192 0.000003635 26 6 0.000000559 -0.000000751 -0.000002798 27 6 -0.000000382 0.000000561 -0.000001920 28 6 0.000000309 -0.000000408 -0.000002985 29 6 -0.000000786 0.000000954 -0.000002282 30 6 -0.000000381 0.000000471 -0.000002797 31 6 -0.000000376 0.000000965 -0.000003230 32 1 0.000000558 -0.000000737 -0.000000593 33 1 0.000000537 -0.000000830 0.000000887 34 1 0.000000957 -0.000001343 0.000001105 35 1 -0.000000737 0.000001069 -0.000001324 36 1 -0.000000573 0.000000842 -0.000000887 37 1 -0.000000220 0.000000356 -0.000002086 38 1 -0.000000606 0.000000793 0.000001266 39 1 -0.000001194 0.000001619 0.000001342 40 1 0.000000434 -0.000000694 0.000001995 41 1 -0.000001476 0.000002007 0.000002275 42 1 0.000001016 -0.000001526 0.000003113 43 1 0.000001532 -0.000002123 -0.000002212 44 1 -0.000000598 0.000000748 0.000004230 45 1 0.000001080 -0.000001394 -0.000003052 46 1 -0.000000627 0.000000914 -0.000001443 47 1 0.000000602 -0.000000712 -0.000003581 48 1 -0.000001120 0.000001627 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001463 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 0.000000042 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= -6.14D-11 DEPred=-3.72D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00099 0.00227 0.00360 0.00392 0.00646 Eigenvalues --- 0.00704 0.01028 0.01258 0.01437 0.01537 Eigenvalues --- 0.01813 0.01894 0.01925 0.02046 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02218 0.02224 Eigenvalues --- 0.02244 0.02251 0.02258 0.02268 0.02424 Eigenvalues --- 0.02482 0.02511 0.02730 0.03014 0.04072 Eigenvalues --- 0.04907 0.05146 0.05420 0.05622 0.05647 Eigenvalues --- 0.05680 0.05912 0.06245 0.06707 0.06818 Eigenvalues --- 0.07885 0.08539 0.08639 0.09174 0.12723 Eigenvalues --- 0.14551 0.15179 0.15631 0.15962 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16012 Eigenvalues --- 0.16065 0.16118 0.16240 0.16333 0.17246 Eigenvalues --- 0.17797 0.19882 0.20591 0.21810 0.22087 Eigenvalues --- 0.22564 0.22756 0.23221 0.23985 0.24175 Eigenvalues --- 0.24552 0.24658 0.24948 0.25001 0.25108 Eigenvalues --- 0.25316 0.25775 0.25882 0.26508 0.27438 Eigenvalues --- 0.27997 0.28736 0.30546 0.31926 0.32202 Eigenvalues --- 0.33038 0.33701 0.34255 0.34452 0.34460 Eigenvalues --- 0.34608 0.34670 0.34898 0.35257 0.35343 Eigenvalues --- 0.35361 0.35418 0.35476 0.35550 0.35582 Eigenvalues --- 0.35653 0.35915 0.35966 0.36198 0.36261 Eigenvalues --- 0.37238 0.41180 0.41672 0.42350 0.42676 Eigenvalues --- 0.43183 0.44594 0.44959 0.45519 0.46221 Eigenvalues --- 0.46544 0.46825 0.47328 0.47441 0.47765 Eigenvalues --- 0.49105 0.49362 0.49688 0.50165 0.52172 Eigenvalues --- 0.53021 0.53769 0.55604 0.56465 0.61384 Eigenvalues --- 0.63497 0.67380 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.34815965D-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: 0.23388 0.76612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.639386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627170 2 9 0 -3.562656 -1.018493 1.751310 3 9 0 -6.953595 -0.906293 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139031 1.986198 0.764123 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726641 3.486161 0.631565 9 7 0 8.613795 0.927597 -1.746022 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803631 0.467657 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367965 -2.134245 21 6 0 -3.261183 2.458886 1.325363 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383278 26 6 0 5.139641 -0.644983 1.221758 27 6 0 3.983040 -0.109371 -0.833005 28 6 0 6.342569 -0.258814 0.652479 29 6 0 5.180581 0.277958 -1.414139 30 6 0 6.367994 0.206191 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135171 -1.652073 36 1 0 -1.794024 -2.674810 -1.327214 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202508 -3.151994 42 1 0 -3.687310 2.036016 2.224061 43 1 0 3.095248 -1.209148 3.239873 44 1 0 -2.900764 4.328123 -1.165693 45 1 0 5.137256 -1.017304 2.241173 46 1 0 3.057607 -0.056077 -1.396334 47 1 0 7.264183 -0.319525 1.222271 48 1 0 5.204257 0.637685 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869767 4.596697 6.344596 2.787308 1.350838 8 N 7.094589 4.644634 5.845488 4.734548 2.188142 9 N 9.345221 12.817354 15.677278 9.421952 11.092553 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453846 7.753168 27 C 4.966851 8.027623 10.984760 4.782896 6.664982 28 C 6.077123 9.994900 13.481797 7.370043 8.774400 29 C 6.285555 9.388560 12.192012 5.954221 7.825576 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382277 10.049077 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533496 5.181169 36 H 4.822398 3.917749 5.456416 3.125724 5.120323 37 H 3.893453 4.631581 7.088361 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093389 5.749185 4.832937 2.128630 43 H 2.449392 6.824944 11.106638 6.073497 6.613414 44 H 7.958240 6.126443 6.627515 4.578579 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009186 46 H 4.893371 7.393361 10.047597 3.846717 5.986945 47 H 6.780742 10.862269 14.484373 8.413384 9.692610 48 H 7.109459 9.856510 12.292797 6.111093 8.123732 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709152 12.825191 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631443 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529194 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042152 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360961 3.507293 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360826 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833106 4.039379 26 C 3.734771 7.909880 9.799267 4.832232 6.781739 27 C 2.828018 6.495861 8.632033 4.832472 5.530521 28 C 4.870192 8.771889 10.743103 3.509821 7.876743 29 C 4.212127 7.515999 9.685870 3.509862 6.824106 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733003 11.845832 1.163537 9.214003 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022867 3.298845 3.917526 11.048544 2.202772 35 H 2.764393 5.292331 7.051429 9.268783 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615348 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274363 15.005370 4.724257 41 H 7.518833 5.168708 5.456824 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020209 4.873404 45 H 4.093868 8.330783 10.071778 5.636194 7.082072 46 H 2.452314 5.728224 7.917439 5.653417 4.738584 47 H 5.836969 9.733187 11.646046 3.491064 8.862116 48 H 4.845922 7.644708 9.863878 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583083 4.722116 27 C 5.200666 5.763215 6.971319 5.365775 4.115781 28 C 7.344227 7.807086 9.382640 7.655736 5.970267 29 C 6.562277 7.035374 8.236759 6.632475 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287322 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867104 8.570009 6.883398 4.849153 46 H 4.546969 5.148492 6.111430 4.615957 3.709012 47 H 8.285557 8.718977 10.374760 8.627711 6.868254 48 H 7.027570 7.463016 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840397 4.147330 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155994 35 H 4.550841 3.809541 4.075212 5.572530 4.968493 36 H 3.362119 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109980 3.980714 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483705 4.605621 7.994936 5.958422 5.139998 45 H 9.245808 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000333 0.000000 26 C 8.956483 3.029917 11.059129 1.403617 9.169637 27 C 7.983312 3.768199 9.669929 1.403621 7.768656 28 C 10.003536 4.411548 12.148268 2.425143 10.004866 29 C 9.139185 4.951282 10.892460 2.426007 8.733148 30 C 10.088738 5.212541 12.075890 2.799651 9.809010 31 C 11.324091 6.617391 13.335235 4.228203 10.894883 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322921 6.375286 6.415502 37 H 6.876193 4.697749 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530781 2.164090 9.965472 5.932831 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922608 4.803418 8.247888 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573087 46 H 7.325284 4.029015 8.748694 2.148149 7.001417 47 H 10.886392 5.076620 13.148528 3.409852 10.947185 48 H 9.441518 5.892845 11.027412 3.411071 8.806646 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512776 8.386296 33 H 5.731907 4.911294 6.825843 6.150552 7.008394 34 H 7.024883 6.428261 8.244718 7.741135 8.563302 35 H 6.187817 4.660834 7.125689 5.841471 6.979793 36 H 7.661146 6.340362 8.715524 7.574398 8.680371 37 H 6.510384 5.573775 7.606907 6.818040 7.743765 38 H 6.874908 5.163942 7.722067 6.239968 7.448559 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133077 9.363958 12.047911 10.426413 11.729342 42 H 9.279409 8.531272 10.408390 9.745089 10.622660 43 H 2.927561 4.311150 4.259441 5.312243 5.292623 44 H 9.750889 8.196877 10.477831 9.042882 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525951 42 H 11.905834 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263123 5.934274 44 H 11.147561 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943534 7.047770 6.647658 46 H 4.597639 5.563058 4.413140 5.916022 3.817501 47 H 2.673705 8.957233 7.720736 9.090644 8.141808 48 H 2.673388 8.041607 6.637230 8.267303 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459924 6.724305 45 H 7.970154 6.712355 7.409595 9.223245 11.207162 46 H 5.513697 4.974392 4.243022 5.854092 9.416324 47 H 9.700430 8.515536 8.757592 10.637846 13.290392 48 H 7.821897 7.237606 6.324907 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589706 9.337881 2.281228 10.236703 0.000000 46 H 8.334678 7.935869 4.777594 7.401121 4.298879 47 H 13.105066 11.246659 4.716160 11.429311 2.459446 48 H 10.351900 10.136506 6.332085 8.996060 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700138068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157552536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. 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 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001251 -0.000001734 -0.000001400 2 9 0.000000838 -0.000001206 0.000001019 3 9 -0.000000673 0.000000883 0.000002691 4 8 -0.000000547 0.000000758 0.000000563 5 7 0.000000383 -0.000000580 0.000002372 6 7 0.000000162 -0.000000168 -0.000001382 7 7 -0.000000181 0.000000218 0.000002627 8 7 0.000000323 -0.000000472 0.000004013 9 7 -0.000000820 0.000001232 -0.000003399 10 6 -0.000000024 0.000000040 0.000000585 11 6 0.000000182 -0.000000241 -0.000000595 12 6 0.000000517 -0.000000742 0.000001191 13 6 -0.000000189 0.000000260 0.000001156 14 6 -0.000000382 0.000000562 -0.000001255 15 6 0.000000442 -0.000000604 -0.000001137 16 6 0.000000228 -0.000000378 0.000001383 17 6 -0.000000836 0.000001116 0.000001460 18 6 0.000000533 -0.000000688 -0.000001853 19 6 0.000000087 -0.000000175 0.000001846 20 6 -0.000001000 0.000001335 0.000002019 21 6 0.000000553 -0.000000874 0.000003160 22 6 0.000001159 -0.000001566 -0.000001944 23 6 -0.000000506 0.000000689 0.000002187 24 6 0.000000224 -0.000000297 -0.000002200 25 6 -0.000000270 0.000000218 0.000003780 26 6 0.000000585 -0.000000763 -0.000002814 27 6 -0.000000378 0.000000575 -0.000001895 28 6 0.000000319 -0.000000384 -0.000003095 29 6 -0.000000690 0.000000975 -0.000002228 30 6 -0.000000326 0.000000489 -0.000002807 31 6 -0.000000545 0.000000915 -0.000003163 32 1 0.000000531 -0.000000734 -0.000000577 33 1 0.000000560 -0.000000805 0.000000884 34 1 0.000000936 -0.000001354 0.000001120 35 1 -0.000000736 0.000001075 -0.000001322 36 1 -0.000000588 0.000000839 -0.000000895 37 1 -0.000000219 0.000000356 -0.000002086 38 1 -0.000000612 0.000000823 0.000001297 39 1 -0.000001167 0.000001615 0.000001342 40 1 0.000000456 -0.000000685 0.000002002 41 1 -0.000001461 0.000002004 0.000002287 42 1 0.000001027 -0.000001538 0.000003118 43 1 0.000001541 -0.000002115 -0.000002219 44 1 -0.000000575 0.000000709 0.000004242 45 1 0.000001075 -0.000001434 -0.000003049 46 1 -0.000000638 0.000000939 -0.000001443 47 1 0.000000589 -0.000000738 -0.000003589 48 1 -0.000001136 0.000001649 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000009 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-13 DEPred=-1.64D-11 R=-2.77D-02 Trust test=-2.77D-02 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00247 0.00342 0.00358 0.00623 Eigenvalues --- 0.00707 0.01022 0.01215 0.01439 0.01537 Eigenvalues --- 0.01813 0.01896 0.01921 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02167 0.02173 Eigenvalues --- 0.02183 0.02197 0.02207 0.02215 0.02222 Eigenvalues --- 0.02244 0.02252 0.02258 0.02268 0.02423 Eigenvalues --- 0.02482 0.02511 0.02728 0.03023 0.04062 Eigenvalues --- 0.04909 0.05130 0.05395 0.05610 0.05645 Eigenvalues --- 0.05680 0.05914 0.06240 0.06701 0.06834 Eigenvalues --- 0.07884 0.08502 0.08638 0.09164 0.12629 Eigenvalues --- 0.13830 0.15120 0.15599 0.15959 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16013 Eigenvalues --- 0.16069 0.16117 0.16213 0.16335 0.17244 Eigenvalues --- 0.17751 0.19922 0.20568 0.21720 0.22085 Eigenvalues --- 0.22517 0.22753 0.23078 0.23909 0.24172 Eigenvalues --- 0.24470 0.24637 0.24951 0.25003 0.25108 Eigenvalues --- 0.25313 0.25765 0.25838 0.26470 0.27392 Eigenvalues --- 0.28025 0.28738 0.30558 0.31831 0.32092 Eigenvalues --- 0.33011 0.33678 0.34255 0.34440 0.34452 Eigenvalues --- 0.34554 0.34667 0.34910 0.35192 0.35343 Eigenvalues --- 0.35361 0.35401 0.35466 0.35549 0.35559 Eigenvalues --- 0.35648 0.35907 0.35957 0.36157 0.36245 Eigenvalues --- 0.37146 0.40601 0.41615 0.42297 0.42446 Eigenvalues --- 0.43185 0.44472 0.44884 0.45487 0.46177 Eigenvalues --- 0.46542 0.46652 0.47183 0.47432 0.47679 Eigenvalues --- 0.48889 0.49144 0.49692 0.49770 0.52178 Eigenvalues --- 0.53021 0.53772 0.55303 0.56421 0.61287 Eigenvalues --- 0.63451 0.67071 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.39370253D-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= 1.34424764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 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1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 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2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 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-3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.630838D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627171 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139031 1.986198 0.764122 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855443 2.696736 -0.349196 8 7 0 -3.726641 3.486162 0.631563 9 7 0 8.613795 0.927598 -1.746022 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305177 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466333 14 6 0 -0.802265 -2.536156 -0.888737 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158689 20 6 0 -4.752318 -0.367966 -2.134245 21 6 0 -3.261184 2.458886 1.325361 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383279 26 6 0 5.139642 -0.644987 1.221756 27 6 0 3.983040 -0.109367 -0.833004 28 6 0 6.342570 -0.258818 0.652478 29 6 0 5.180581 0.277961 -1.414138 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008816 1.069286 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765726 0.383486 2.000953 35 1 0 -0.133832 -2.135172 -1.652072 36 1 0 -1.794024 -2.674810 -1.327213 37 1 0 -0.424424 -3.511163 -0.570248 38 1 0 -0.985532 1.225419 -1.277884 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202509 -3.151994 42 1 0 -3.687310 2.036017 2.224060 43 1 0 3.095249 -1.209147 3.239873 44 1 0 -2.900763 4.328123 -1.165695 45 1 0 5.137257 -1.017311 2.241171 46 1 0 3.057606 -0.056071 -1.396332 47 1 0 7.264184 -0.319531 1.222268 48 1 0 5.204256 0.637692 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869768 4.596697 6.344597 2.787308 1.350838 8 N 7.094590 4.644635 5.845489 4.734548 2.188142 9 N 9.345221 12.817354 15.677277 9.421952 11.092552 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125746 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753170 27 C 4.966850 8.027622 10.984760 4.782895 6.664980 28 C 6.077123 9.994901 13.481797 7.370043 8.774401 29 C 6.285555 9.388559 12.192012 5.954221 7.825574 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382277 10.049077 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893452 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093389 5.749184 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073497 6.613415 44 H 7.958240 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713694 12.651301 6.959307 8.009189 46 H 4.893371 7.393361 10.047596 3.846716 5.986941 47 H 6.780742 10.862269 14.484373 8.413385 9.692613 48 H 7.109459 9.856510 12.292796 6.111092 8.123729 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709151 12.825190 0.000000 10 C 3.191224 2.945105 4.383107 10.308140 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631442 3.311421 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592126 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783159 4.579376 4.853454 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360961 3.507293 22 C 2.314959 6.420924 7.943118 7.768011 4.753077 23 C 7.360826 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709376 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833105 4.039379 26 C 3.734771 7.909881 9.799270 4.832232 6.781739 27 C 2.828018 6.495858 8.632031 4.832472 5.530520 28 C 4.870192 8.771891 10.743105 3.509821 7.876743 29 C 4.212127 7.515997 9.685868 3.509862 6.824106 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733002 11.845832 1.163537 9.214003 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022868 3.298845 3.917526 11.048544 2.202772 35 H 2.764393 5.292331 7.051429 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945245 4.033686 9.615348 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456824 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255804 8.682591 7.738163 5.766175 44 H 7.142388 2.102567 2.149676 12.020208 4.873404 45 H 4.093867 8.330786 10.071782 5.636194 7.082073 46 H 2.452314 5.728219 7.917435 5.653417 4.738583 47 H 5.836969 9.733189 11.646049 3.491064 8.862117 48 H 4.845923 7.644704 9.863874 3.491079 7.148794 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680276 8.288284 6.583082 4.722116 27 C 5.200667 5.763214 6.971318 5.365776 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562278 7.035373 8.236758 6.632477 5.501298 30 C 7.522331 7.964595 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238409 5.568326 43 H 4.949659 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339649 6.867107 8.570009 6.883396 4.849153 46 H 4.546969 5.148489 6.111429 4.615959 3.709013 47 H 8.285557 8.718979 10.374760 8.627709 6.868254 48 H 7.027570 7.463014 8.476432 6.967881 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090430 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053490 7.460819 2.478564 9.350565 8.835529 28 C 10.293006 10.057128 3.777475 11.649527 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155994 35 H 4.550841 3.809541 4.075212 5.572529 4.968492 36 H 3.362119 2.986567 5.339830 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109980 3.980713 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245809 9.484219 2.740926 10.618047 10.833725 46 H 7.274660 6.488058 2.666037 8.525532 7.850904 47 H 11.234360 11.094292 4.655296 12.600711 12.476572 48 H 9.697084 8.688946 4.628184 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169639 27 C 7.983310 3.768199 9.669929 1.403621 7.768653 28 C 10.003538 4.411548 12.148268 2.425143 10.004867 29 C 9.139183 4.951282 10.892459 2.426007 8.733145 30 C 10.088738 5.212541 12.075890 2.799651 9.809009 31 C 11.324091 6.617391 13.335235 4.228203 10.894882 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497635 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496884 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922609 4.803418 8.247888 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778308 8.578910 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573091 46 H 7.325280 4.029015 8.748693 2.148149 7.001412 47 H 10.886395 5.076620 13.148528 3.409852 10.947187 48 H 9.441514 5.892844 11.027411 3.411071 8.806642 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731909 4.911292 6.825845 6.150550 7.008394 34 H 7.024885 6.428260 8.244720 7.741134 8.563302 35 H 6.187816 4.660836 7.125688 5.841473 6.979793 36 H 7.661145 6.340363 8.715524 7.574399 8.680371 37 H 6.510382 5.573777 7.606905 6.818041 7.743765 38 H 6.874909 5.163940 7.722068 6.239967 7.448559 39 H 8.704085 6.881617 9.575456 7.946369 9.241526 40 H 11.150005 10.190680 12.375512 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279412 8.531271 10.408392 9.745088 10.622660 43 H 2.927561 4.311150 4.259441 5.312242 5.292622 44 H 9.750890 8.196874 10.477833 9.042878 10.156010 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323270 3.300970 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159441 5.525950 42 H 11.905834 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590773 5.263124 5.934274 44 H 11.147560 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842646 5.943538 7.047773 6.647656 46 H 4.597639 5.563059 4.413137 5.916020 3.817504 47 H 2.673705 8.957233 7.720739 9.090646 8.141807 48 H 2.673388 8.041607 6.637227 8.267301 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970152 6.712352 7.409597 9.223246 11.207163 46 H 5.513700 4.974395 4.243019 5.854091 9.416324 47 H 9.700429 8.515534 8.757593 10.637846 13.290393 48 H 7.821899 7.237609 6.324905 7.910475 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589706 9.337885 2.281229 10.236707 0.000000 46 H 8.334678 7.935866 4.777593 7.401116 4.298879 47 H 13.105066 11.246662 4.716160 11.429313 2.459446 48 H 10.351900 10.136503 6.332084 8.996055 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699861196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157275674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001279 -0.000001743 -0.000001409 2 9 0.000000835 -0.000001205 0.000001004 3 9 -0.000000727 0.000000880 0.000002679 4 8 -0.000000577 0.000000809 0.000000595 5 7 0.000000241 -0.000000429 0.000002282 6 7 0.000000087 -0.000000175 -0.000001434 7 7 -0.000000227 0.000000104 0.000002824 8 7 0.000000121 -0.000000428 0.000004190 9 7 -0.000000808 0.000001214 -0.000003407 10 6 -0.000000108 0.000000037 0.000000599 11 6 0.000000144 -0.000000215 -0.000000611 12 6 0.000000469 -0.000000663 0.000001210 13 6 -0.000000293 0.000000230 0.000001108 14 6 -0.000000378 0.000000566 -0.000001277 15 6 0.000000485 -0.000000617 -0.000001138 16 6 0.000000331 -0.000000332 0.000001239 17 6 -0.000000730 0.000001102 0.000001639 18 6 0.000000498 -0.000000703 -0.000001850 19 6 0.000000136 -0.000000190 0.000001927 20 6 -0.000000944 0.000001360 0.000001972 21 6 0.000000819 -0.000001108 0.000003201 22 6 0.000001133 -0.000001573 -0.000001849 23 6 -0.000000547 0.000000676 0.000002202 24 6 0.000000278 -0.000000286 -0.000002188 25 6 -0.000000069 0.000000192 0.000003559 26 6 0.000000636 -0.000000689 -0.000002759 27 6 -0.000000359 0.000000532 -0.000001998 28 6 0.000000308 -0.000000279 -0.000003167 29 6 -0.000000553 0.000000904 -0.000002208 30 6 -0.000000272 0.000000512 -0.000002851 31 6 -0.000000716 0.000000874 -0.000003078 32 1 0.000000552 -0.000000738 -0.000000585 33 1 0.000000540 -0.000000817 0.000000885 34 1 0.000000971 -0.000001341 0.000001081 35 1 -0.000000746 0.000001064 -0.000001308 36 1 -0.000000566 0.000000842 -0.000000885 37 1 -0.000000217 0.000000352 -0.000002086 38 1 -0.000000576 0.000000789 0.000001279 39 1 -0.000001197 0.000001608 0.000001343 40 1 0.000000440 -0.000000689 0.000001998 41 1 -0.000001482 0.000002007 0.000002264 42 1 0.000001032 -0.000001484 0.000003065 43 1 0.000001544 -0.000002112 -0.000002217 44 1 -0.000000608 0.000000761 0.000004213 45 1 0.000001058 -0.000001389 -0.000003034 46 1 -0.000000653 0.000000894 -0.000001455 47 1 0.000000564 -0.000000700 -0.000003571 48 1 -0.000001146 0.000001597 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000080 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 Trust test= 0.00D+00 RLast= 6.59D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00031 0.00254 0.00359 0.00551 0.00640 Eigenvalues --- 0.00701 0.01042 0.01262 0.01441 0.01542 Eigenvalues --- 0.01816 0.01902 0.01928 0.02048 0.02062 Eigenvalues --- 0.02122 0.02130 0.02166 0.02169 0.02176 Eigenvalues --- 0.02188 0.02197 0.02207 0.02222 0.02233 Eigenvalues --- 0.02244 0.02254 0.02259 0.02271 0.02410 Eigenvalues --- 0.02498 0.02516 0.02735 0.03028 0.04094 Eigenvalues --- 0.04921 0.05174 0.05487 0.05624 0.05652 Eigenvalues --- 0.05679 0.05906 0.06270 0.06718 0.06830 Eigenvalues --- 0.07900 0.08553 0.08658 0.09187 0.12714 Eigenvalues --- 0.14562 0.15183 0.15766 0.15964 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16065 0.16132 0.16282 0.16333 0.17223 Eigenvalues --- 0.17889 0.20046 0.20609 0.22019 0.22085 Eigenvalues --- 0.22577 0.22770 0.23259 0.23996 0.24200 Eigenvalues --- 0.24604 0.24732 0.24949 0.25005 0.25127 Eigenvalues --- 0.25330 0.25882 0.25967 0.26579 0.27495 Eigenvalues --- 0.28022 0.28792 0.30659 0.31948 0.32289 Eigenvalues --- 0.33084 0.33756 0.34282 0.34452 0.34466 Eigenvalues --- 0.34625 0.34679 0.34901 0.35275 0.35343 Eigenvalues --- 0.35362 0.35428 0.35485 0.35551 0.35605 Eigenvalues --- 0.35721 0.35920 0.35983 0.36218 0.36315 Eigenvalues --- 0.37375 0.40984 0.41629 0.42361 0.43094 Eigenvalues --- 0.43200 0.44623 0.45031 0.45710 0.46227 Eigenvalues --- 0.46550 0.47001 0.47372 0.47462 0.47765 Eigenvalues --- 0.49150 0.49480 0.49716 0.50980 0.52191 Eigenvalues --- 0.53327 0.53914 0.56034 0.56861 0.61761 Eigenvalues --- 0.63468 0.68187 1.26300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.71308530D-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: 0.01050 0.98950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 -0.00000 0.00000 -0.00000 1.90682 A20 1.88357 0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 -0.00000 0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 0.00000 2.12225 A53 2.09466 0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 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2.07376 0.00000 -0.00000 0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 0.00000 2.08872 A79 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 -0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 -0.00000 0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 -0.00000 0.00000 -3.12653 D3 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 -0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 -0.00000 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0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.241151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627171 2 9 0 -3.562656 -1.018493 1.751310 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139032 1.986198 0.764123 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726641 3.486161 0.631565 9 7 0 8.613795 0.927596 -1.746022 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382057 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803632 0.467657 17 6 0 -3.417775 -0.208024 -1.772168 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158688 20 6 0 -4.752317 -0.367965 -2.134246 21 6 0 -3.261184 2.458886 1.325363 22 6 0 2.411947 -1.233509 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836324 3.584684 -0.383278 26 6 0 5.139642 -0.644984 1.221757 27 6 0 3.983040 -0.109371 -0.833005 28 6 0 6.342570 -0.258815 0.652478 29 6 0 5.180581 0.277957 -1.414139 30 6 0 6.367995 0.206191 -0.671368 31 6 0 7.605737 0.603614 -1.263661 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331580 1.063812 1.198869 34 1 0 -1.765726 0.383485 2.000954 35 1 0 -0.133832 -2.135171 -1.652073 36 1 0 -1.794024 -2.674810 -1.327213 37 1 0 -0.424423 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686377 0.083488 -2.517742 40 1 0 -5.988707 -1.269854 0.918425 41 1 0 -5.088746 -0.202508 -3.151994 42 1 0 -3.687311 2.036016 2.224061 43 1 0 3.095248 -1.209147 3.239873 44 1 0 -2.900764 4.328123 -1.165693 45 1 0 5.137256 -1.017305 2.241173 46 1 0 3.057607 -0.056077 -1.396334 47 1 0 7.264183 -0.319526 1.222270 48 1 0 5.204257 0.637685 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998349 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869767 4.596697 6.344597 2.787308 1.350838 8 N 7.094589 4.644635 5.845488 4.734548 2.188142 9 N 9.345221 12.817354 15.677278 9.421952 11.092554 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603940 25 C 7.016565 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753169 27 C 4.966851 8.027623 10.984760 4.782896 6.664983 28 C 6.077123 9.994901 13.481797 7.370043 8.774401 29 C 6.285555 9.388560 12.192012 5.954221 7.825577 30 C 6.759502 10.295001 13.392455 7.158045 8.809004 31 C 8.184047 11.681366 14.639030 8.382277 10.049078 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931708 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893453 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093389 5.749184 4.832937 2.128631 43 H 2.449392 6.824944 11.106638 6.073497 6.613415 44 H 7.958240 6.126444 6.627515 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959306 8.009187 46 H 4.893371 7.393362 10.047597 3.846717 5.986946 47 H 6.780742 10.862269 14.484373 8.413385 9.692611 48 H 7.109459 9.856511 12.292796 6.111093 8.123733 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825192 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385329 1.549793 13 C 4.631443 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069493 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853453 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360962 3.507293 22 C 2.314959 6.420924 7.943118 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678403 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833107 4.039379 26 C 3.734771 7.909881 9.799269 4.832232 6.781739 27 C 2.828018 6.495861 8.632034 4.832472 5.530521 28 C 4.870192 8.771890 10.743104 3.509821 7.876743 29 C 4.212127 7.516000 9.685871 3.509862 6.824106 30 C 5.063493 8.598346 10.693807 2.592089 7.897769 31 C 6.457886 9.733004 11.845833 1.163537 9.214004 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999405 2.717555 4.209044 9.418634 2.165580 34 H 4.022868 3.298845 3.917526 11.048545 2.202772 35 H 2.764393 5.292331 7.051429 9.268783 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252135 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456824 13.820764 4.711593 42 H 6.403147 3.227062 2.154185 12.973333 3.908267 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020210 4.873404 45 H 4.093868 8.330784 10.071779 5.636194 7.082073 46 H 2.452314 5.728224 7.917440 5.653417 4.738584 47 H 5.836969 9.733188 11.646047 3.491064 8.862116 48 H 4.845922 7.644709 9.863878 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527736 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680276 8.288283 6.583082 4.722116 27 C 5.200666 5.763216 6.971319 5.365775 4.115781 28 C 7.344227 7.807087 9.382640 7.655736 5.970267 29 C 6.562277 7.035375 8.236759 6.632475 5.501298 30 C 7.522331 7.964595 9.362873 7.679866 6.298507 31 C 8.895493 9.287324 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867105 8.570009 6.883397 4.849153 46 H 4.546969 5.148493 6.111430 4.615957 3.709012 47 H 8.285557 8.718978 10.374760 8.627710 6.868254 48 H 7.027570 7.463017 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649527 11.440029 29 C 9.369786 8.619518 3.758545 10.646595 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155994 35 H 4.550841 3.809540 4.075211 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109981 3.980714 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245808 9.484218 2.740926 10.618047 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476571 48 H 9.697084 8.688947 4.628184 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860308 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000334 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169638 27 C 7.983313 3.768199 9.669929 1.403621 7.768657 28 C 10.003537 4.411548 12.148268 2.425143 10.004867 29 C 9.139186 4.951282 10.892459 2.426007 8.733149 30 C 10.088739 5.212541 12.075890 2.799651 9.809011 31 C 11.324092 6.617391 13.335235 4.228203 10.894884 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631388 3.889952 34 H 2.645771 4.497635 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922609 4.803418 8.247889 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135448 2.738617 11.322613 2.164558 9.573088 46 H 7.325285 4.029015 8.748694 2.148149 7.001417 47 H 10.886393 5.076620 13.148528 3.409852 10.947186 48 H 9.441519 5.892845 11.027412 3.411071 8.806647 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512776 8.386296 33 H 5.731908 4.911295 6.825844 6.150553 7.008395 34 H 7.024885 6.428262 8.244719 7.741136 8.563303 35 H 6.187817 4.660834 7.125689 5.841471 6.979792 36 H 7.661146 6.340362 8.715524 7.574398 8.680371 37 H 6.510383 5.573775 7.606906 6.818039 7.743764 38 H 6.874909 5.163942 7.722067 6.239969 7.448560 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545686 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279411 8.531273 10.408392 9.745090 10.622661 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750889 8.196878 10.477832 9.042882 10.156012 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323271 3.300970 0.000000 34 H 9.926253 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159441 5.525950 42 H 11.905835 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590773 5.263124 5.934274 44 H 11.147562 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943535 7.047772 6.647658 46 H 4.597639 5.563058 4.413141 5.916023 3.817501 47 H 2.673705 8.957233 7.720737 9.090646 8.141808 48 H 2.673388 8.041607 6.637231 8.267303 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970153 6.712354 7.409596 9.223245 11.207163 46 H 5.513697 4.974392 4.243022 5.854091 9.416324 47 H 9.700430 8.515535 8.757592 10.637846 13.290393 48 H 7.821897 7.237606 6.324908 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589705 9.337882 2.281228 10.236704 0.000000 46 H 8.334678 7.935870 4.777594 7.401121 4.298879 47 H 13.105066 11.246661 4.716160 11.429312 2.459446 48 H 10.351900 10.136507 6.332085 8.996060 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699710554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157125037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2569 213. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001251 -0.000001746 -0.000001384 2 9 0.000000862 -0.000001205 0.000001055 3 9 -0.000000609 0.000000893 0.000002715 4 8 -0.000000540 0.000000720 0.000000556 5 7 0.000000447 -0.000000682 0.000002429 6 7 0.000000199 -0.000000151 -0.000001385 7 7 -0.000000103 0.000000302 0.000002467 8 7 0.000000460 -0.000000539 0.000003970 9 7 -0.000000834 0.000001242 -0.000003387 10 6 0.000000045 0.000000042 0.000000559 11 6 0.000000190 -0.000000238 -0.000000596 12 6 0.000000536 -0.000000818 0.000001183 13 6 -0.000000114 0.000000289 0.000001201 14 6 -0.000000375 0.000000562 -0.000001260 15 6 0.000000426 -0.000000607 -0.000001131 16 6 0.000000128 -0.000000401 0.000001438 17 6 -0.000000921 0.000001121 0.000001332 18 6 0.000000548 -0.000000697 -0.000001862 19 6 0.000000061 -0.000000157 0.000001792 20 6 -0.000001024 0.000001316 0.000002064 21 6 0.000000343 -0.000000679 0.000003160 22 6 0.000001165 -0.000001555 -0.000001971 23 6 -0.000000521 0.000000688 0.000002173 24 6 0.000000222 -0.000000302 -0.000002200 25 6 -0.000000410 0.000000202 0.000003894 26 6 0.000000524 -0.000000818 -0.000002848 27 6 -0.000000396 0.000000598 -0.000001824 28 6 0.000000329 -0.000000457 -0.000003017 29 6 -0.000000786 0.000001029 -0.000002262 30 6 -0.000000364 0.000000481 -0.000002789 31 6 -0.000000418 0.000000947 -0.000003226 32 1 0.000000513 -0.000000733 -0.000000569 33 1 0.000000581 -0.000000794 0.000000879 34 1 0.000000921 -0.000001359 0.000001138 35 1 -0.000000738 0.000001075 -0.000001319 36 1 -0.000000598 0.000000840 -0.000000896 37 1 -0.000000222 0.000000361 -0.000002080 38 1 -0.000000626 0.000000852 0.000001314 39 1 -0.000001145 0.000001614 0.000001343 40 1 0.000000469 -0.000000679 0.000002001 41 1 -0.000001450 0.000002001 0.000002295 42 1 0.000001048 -0.000001555 0.000003121 43 1 0.000001533 -0.000002113 -0.000002220 44 1 -0.000000553 0.000000677 0.000004251 45 1 0.000001088 -0.000001457 -0.000003067 46 1 -0.000000629 0.000000966 -0.000001437 47 1 0.000000613 -0.000000759 -0.000003602 48 1 -0.000001125 0.000001683 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001466 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 0.000000059 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 DE= 4.05D-11 DEPred=-4.24D-12 R=-9.54D+00 Trust test=-9.54D+00 RLast= 5.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00096 0.00273 0.00315 0.00341 0.00613 Eigenvalues --- 0.00714 0.01014 0.01184 0.01465 0.01538 Eigenvalues --- 0.01810 0.01910 0.01919 0.02048 0.02061 Eigenvalues --- 0.02122 0.02129 0.02151 0.02168 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02225 Eigenvalues --- 0.02244 0.02256 0.02261 0.02271 0.02417 Eigenvalues --- 0.02481 0.02510 0.02730 0.03060 0.04050 Eigenvalues --- 0.04897 0.05091 0.05414 0.05583 0.05645 Eigenvalues --- 0.05681 0.05913 0.06238 0.06689 0.06840 Eigenvalues --- 0.07864 0.08361 0.08644 0.09127 0.12245 Eigenvalues --- 0.12985 0.15088 0.15385 0.15961 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16070 0.16113 0.16180 0.16339 0.17223 Eigenvalues --- 0.17729 0.19961 0.20626 0.21241 0.22086 Eigenvalues --- 0.22406 0.22747 0.22894 0.23809 0.24143 Eigenvalues --- 0.24432 0.24658 0.24949 0.25005 0.25122 Eigenvalues --- 0.25270 0.25757 0.25800 0.26391 0.27357 Eigenvalues --- 0.27928 0.28709 0.30493 0.31324 0.31996 Eigenvalues --- 0.32921 0.33503 0.34240 0.34289 0.34453 Eigenvalues --- 0.34491 0.34664 0.34907 0.35023 0.35342 Eigenvalues --- 0.35361 0.35368 0.35452 0.35533 0.35552 Eigenvalues --- 0.35658 0.35906 0.35932 0.36086 0.36250 Eigenvalues --- 0.36945 0.40117 0.41602 0.42162 0.42405 Eigenvalues --- 0.43176 0.44376 0.44873 0.45134 0.45628 Eigenvalues --- 0.46284 0.46550 0.47013 0.47429 0.47636 Eigenvalues --- 0.48315 0.49125 0.49641 0.49720 0.52186 Eigenvalues --- 0.52956 0.53774 0.55101 0.56401 0.60930 Eigenvalues --- 0.63405 0.66965 1.26000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.91167768D-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: 0.61749 0.38251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 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 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.100505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632832 2.627167 2 9 0 -3.562653 -1.018486 1.751314 3 9 0 -6.953600 -0.906286 -1.480967 4 8 0 -0.769911 0.275779 -1.203431 5 7 0 -2.139023 1.986197 0.764116 6 7 0 1.556386 -1.068335 0.257607 7 7 0 -1.855437 2.696732 -0.349204 8 7 0 -3.726628 3.486165 0.631560 9 7 0 8.613790 0.927617 -1.746011 10 6 0 -1.497872 -0.216086 -0.101663 11 6 0 -0.873045 -1.582441 0.305173 12 6 0 -1.382049 0.793753 1.068239 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802268 -2.536161 -0.888740 15 6 0 0.489370 -1.405819 0.914325 16 6 0 -3.934345 -0.803627 0.467661 17 6 0 -3.417779 -0.208028 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974159 0.158697 20 6 0 -4.752323 -0.367966 -2.134241 21 6 0 -3.261172 2.458889 1.325359 22 6 0 2.411945 -1.233520 2.402314 23 6 0 -5.660326 -0.748641 -1.156124 24 6 0 3.943136 -0.572108 0.491547 25 6 0 -2.836315 3.584682 -0.383286 26 6 0 5.139639 -0.644986 1.221758 27 6 0 3.983037 -0.109365 -0.833002 28 6 0 6.342566 -0.258812 0.652482 29 6 0 5.180578 0.277969 -1.414133 30 6 0 6.367991 0.206201 -0.671362 31 6 0 7.605733 0.603630 -1.263652 32 1 0 -1.530984 -2.008820 1.069282 33 1 0 -0.331572 1.063807 1.198858 34 1 0 -1.765717 0.383486 2.000949 35 1 0 -0.133833 -2.135180 -1.652075 36 1 0 -1.794027 -2.674813 -1.327216 37 1 0 -0.424430 -3.511170 -0.570250 38 1 0 -0.985531 1.225412 -1.277891 39 1 0 -2.686382 0.083479 -2.517744 40 1 0 -5.988707 -1.269842 0.918436 41 1 0 -5.088754 -0.202511 -3.151989 42 1 0 -3.687296 2.036023 2.224060 43 1 0 3.095246 -1.209160 3.239871 44 1 0 -2.900756 4.328119 -1.165703 45 1 0 5.137254 -1.017313 2.241172 46 1 0 3.057604 -0.056069 -1.396330 47 1 0 7.264180 -0.319524 1.222273 48 1 0 5.204253 0.637702 -2.437847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771157 4.686016 0.000000 4 O 4.545618 4.266737 6.301770 0.000000 5 N 4.998353 3.468343 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821075 7 N 5.869773 4.596695 6.344595 2.787308 1.350838 8 N 7.094592 4.644633 5.845488 4.734548 2.188142 9 N 9.345221 12.817346 15.677279 9.421950 11.092534 10 C 3.815775 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593742 2.916476 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110103 6.391096 2.829679 4.997056 15 C 1.749178 4.155655 7.834842 2.983027 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255229 9.944616 4.298682 5.638698 19 C 6.554756 2.338538 2.347879 4.869180 4.354464 20 C 7.394408 4.115340 2.358427 4.140099 4.557620 21 C 5.884029 3.516315 5.730087 4.167389 1.340765 22 C 1.712524 6.013806 10.143983 5.040197 5.810471 23 C 7.505981 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623853 11.078869 5.079830 6.603928 25 C 7.016569 5.125743 6.190778 3.986415 2.087559 26 C 4.702747 8.726386 12.394330 6.453846 7.753159 27 C 4.966850 8.027616 10.984761 4.782893 6.664967 28 C 6.077123 9.994894 13.481797 7.370043 8.774388 29 C 6.285555 9.388553 12.192013 5.954218 7.825558 30 C 6.759502 10.294994 13.392455 7.158043 8.808987 31 C 8.184047 11.681358 14.639031 8.382274 10.049059 32 H 2.797424 2.360848 6.092956 3.311170 4.052530 33 H 3.241536 3.883431 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379763 3.357273 2.058590 35 H 4.400745 4.958514 6.931715 2.533495 5.181169 36 H 4.822397 3.917755 5.456420 3.125721 5.120324 37 H 3.893449 4.631584 7.088363 3.855030 5.911125 38 H 5.145140 4.566478 6.340601 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331793 3.832825 40 H 6.972939 2.577325 2.611576 5.841840 5.044370 41 H 8.347114 5.199728 2.601012 4.762147 5.369100 42 H 5.780840 3.093388 5.749187 4.832938 2.128631 43 H 2.449392 6.824938 11.106635 6.073501 6.613413 44 H 7.958245 6.126441 6.627513 4.578579 3.128744 45 H 4.435290 8.713687 12.651300 6.959308 8.009180 46 H 4.893371 7.393356 10.047598 3.846713 5.986928 47 H 6.780742 10.862262 14.484373 8.413385 9.692599 48 H 7.109459 9.856504 12.292799 6.111089 8.123712 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709134 12.825168 0.000000 10 C 3.191221 2.945104 4.383108 10.308135 0.000000 11 C 2.483688 4.438989 5.825824 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385313 1.549793 13 C 4.631442 3.311420 4.125868 11.733495 1.531781 14 C 3.005308 5.365020 6.865246 10.069500 2.546783 15 C 1.297573 4.891375 6.464217 8.861631 2.529194 16 C 5.501120 4.152305 4.297944 12.858975 2.570162 17 C 5.440811 3.592125 4.418184 12.085074 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042151 4.744886 14.146689 3.860733 20 C 6.783160 4.579375 4.853455 13.434367 3.840038 21 C 6.065498 2.199277 1.324123 12.360940 3.507294 22 C 2.314959 6.420925 7.943115 7.768011 4.753077 23 C 7.360827 5.196046 4.986841 14.384304 4.326838 24 C 2.448988 6.709368 8.678391 5.391739 5.484817 25 C 6.430951 1.323532 1.353616 11.833085 4.039378 26 C 3.734771 7.909873 9.799257 4.832232 6.781736 27 C 2.828018 6.495846 8.632017 4.832472 5.530516 28 C 4.870192 8.771880 10.743089 3.509821 7.876740 29 C 4.212127 7.515982 9.685850 3.509862 6.824101 30 C 5.063493 8.598331 10.693788 2.592089 7.897764 31 C 6.457886 9.732987 11.845811 1.163537 9.213998 32 H 3.327940 4.925402 5.933574 10.930004 2.141519 33 H 2.999395 2.717555 4.209044 9.418614 2.165580 34 H 4.022859 3.298845 3.917527 11.048528 2.202772 35 H 2.764395 5.292330 7.051431 9.268790 2.819095 36 H 4.039518 5.460199 6.747548 11.021595 2.763156 37 H 3.252141 6.374534 7.830169 10.137784 3.497060 38 H 3.752382 1.945245 4.033686 9.615341 1.929747 39 H 5.199070 3.496015 4.751684 11.357906 2.709196 40 H 7.576657 5.867243 5.274362 15.005366 4.724257 41 H 7.518835 5.168709 5.456827 13.820769 4.711593 42 H 6.403138 3.227062 2.154185 12.973309 3.908268 43 H 3.358842 7.255806 8.682588 7.738163 5.766175 44 H 7.142384 2.102566 2.149676 12.020189 4.873404 45 H 4.093867 8.330781 10.071771 5.636194 7.082071 46 H 2.452314 5.728207 7.917422 5.653417 4.738578 47 H 5.836969 9.733178 11.646033 3.491064 8.862113 48 H 4.845923 7.644688 9.863855 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560901 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404080 5.861206 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803777 2.523864 3.402082 5.991575 5.401063 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527725 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153968 6.680266 8.288282 6.583085 4.722116 27 C 5.200667 5.763201 6.971316 5.365780 4.115781 28 C 7.344227 7.807076 9.382638 7.655740 5.970267 29 C 6.562278 7.035359 8.236756 6.632482 5.501298 30 C 7.522331 7.964581 9.362871 7.679871 6.298507 31 C 8.895493 9.287308 10.656643 8.982947 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076976 35 H 2.163972 4.187695 3.522252 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881371 2.131164 3.614700 4.907393 40 H 5.161763 5.049966 3.426967 5.636363 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969448 2.862398 3.711555 6.238412 5.568323 43 H 4.949659 5.364124 7.153277 5.830693 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339650 6.867099 8.570007 6.883399 4.849153 46 H 4.546969 5.148477 6.111427 4.615963 3.709013 47 H 8.285558 8.718967 10.374758 8.627714 6.868254 48 H 7.027571 7.463000 8.476430 6.967886 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439887 4.090433 6.840390 4.147330 4.709933 22 C 6.648540 7.243176 1.373374 8.011384 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232386 9.085562 25 C 4.602938 4.080655 7.279562 5.198216 4.728674 26 C 9.106646 9.076558 2.508199 10.473414 10.449420 27 C 8.053487 7.460820 2.478564 9.350563 8.835531 28 C 10.293001 10.057128 3.777475 11.649523 11.440030 29 C 9.369782 8.619519 3.758545 10.646592 9.979894 30 C 10.414185 9.856198 4.267154 11.731558 11.230808 31 C 11.753774 11.065043 5.695680 13.054213 12.426723 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612837 5.446799 5.718615 34 H 2.909150 4.161201 4.713753 4.189097 5.155995 35 H 4.550846 3.809545 4.075213 5.572535 4.968498 36 H 3.362125 2.986566 5.339831 4.148944 3.837231 37 H 4.552751 4.616869 4.323531 5.521848 5.572831 38 H 3.982394 2.866163 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348072 4.591104 7.109971 3.980715 5.090013 43 H 7.567348 8.279026 2.219691 8.921953 9.548456 44 H 5.483704 4.605621 7.994933 5.958420 5.139998 45 H 9.245804 9.484219 2.740926 10.618043 10.833726 46 H 7.274658 6.488060 2.666037 8.525531 7.850907 47 H 11.234355 11.094293 4.655296 12.600707 12.476573 48 H 9.697080 8.688948 4.628185 10.915313 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711894 8.835109 0.000000 24 C 7.860295 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229724 8.000324 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169629 27 C 7.983296 3.768199 9.669929 1.403621 7.768641 28 C 10.003522 4.411547 12.148268 2.425143 10.004855 29 C 9.139166 4.951282 10.892460 2.426007 8.733130 30 C 10.088720 5.212541 12.075890 2.799651 9.808994 31 C 11.324071 6.617391 13.335236 4.228203 10.894864 32 H 4.797869 4.233764 4.857154 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631375 3.889952 34 H 2.645771 4.497629 5.139727 5.981844 4.132603 35 H 6.304826 4.871554 5.719316 4.864153 6.452135 36 H 5.961843 5.803182 4.322925 6.375289 6.415501 37 H 6.876194 4.697749 5.948900 5.370394 7.496883 38 H 3.671093 5.579704 5.075965 5.536583 3.129197 39 H 4.554382 7.206552 3.375023 7.310002 4.103269 40 H 4.637722 8.530777 2.164090 9.965468 5.932829 41 H 5.519941 9.390087 2.146725 9.746127 5.204040 42 H 1.080769 6.922603 4.803420 8.247875 3.149725 43 H 7.584457 1.081201 9.808001 2.945851 8.443435 44 H 3.135173 8.478642 5.778305 8.578902 1.081216 45 H 9.135439 2.738617 11.322611 2.164558 9.573084 46 H 7.325267 4.029015 8.748694 2.148149 7.001400 47 H 10.886378 5.076620 13.148527 3.409852 10.947175 48 H 9.441496 5.892844 11.027413 3.411071 8.806624 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731897 4.911276 6.825831 6.150533 7.008377 34 H 7.024873 6.428247 8.244706 7.741119 8.563287 35 H 6.187819 4.660840 7.125692 5.841478 6.979798 36 H 7.661148 6.340367 8.715527 7.574404 8.680376 37 H 6.510389 5.573785 7.606914 6.818051 7.743775 38 H 6.874907 5.163935 7.722064 6.239960 7.448553 39 H 8.704088 6.881620 9.575458 7.946372 9.241528 40 H 11.150001 10.190678 12.375508 11.514752 12.545682 41 H 11.133080 9.363961 12.047914 10.426417 11.729345 42 H 9.279397 8.531256 10.408374 9.745070 10.622641 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750882 8.196863 10.477821 9.042864 10.155996 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323252 3.300972 0.000000 34 H 9.926236 2.578028 1.778472 0.000000 35 H 8.219053 3.061663 4.289573 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520031 1.775664 37 H 9.049635 2.483865 4.905994 4.855765 1.774300 38 H 8.613746 4.033237 2.566723 3.473950 3.486973 39 H 10.381278 4.310385 4.507694 4.621278 3.491036 40 H 13.895330 4.521076 6.125988 4.662506 6.452587 41 H 12.859458 5.808580 6.569948 6.159442 5.525955 42 H 11.905813 4.726938 3.641034 2.544233 6.711963 43 H 6.626645 5.172323 4.590773 5.263118 5.934273 44 H 11.147543 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943529 7.047762 6.647658 46 H 4.597639 5.563059 4.413121 5.916007 3.817509 47 H 2.673705 8.957234 7.720725 9.090632 8.141811 48 H 2.673388 8.041608 6.637209 8.267286 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821908 0.000000 39 H 3.133980 4.672329 2.394606 0.000000 40 H 4.961072 6.180688 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195806 7.016111 4.496698 5.224841 4.234370 43 H 6.849191 5.674891 6.556680 8.261251 9.376083 44 H 7.091685 8.242645 3.647940 4.459926 6.724302 45 H 7.970154 6.712357 7.409596 9.223248 11.207158 46 H 5.513703 4.974403 4.243013 5.854094 9.416322 47 H 9.700433 8.515542 8.757590 10.637848 13.290388 48 H 7.821904 7.237619 6.324897 7.910478 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432980 7.587223 0.000000 44 H 5.409184 4.166874 9.274836 0.000000 45 H 11.589707 9.337871 2.281228 10.236701 0.000000 46 H 8.334682 7.935852 4.777593 7.401105 4.298879 47 H 13.105069 11.246644 4.716159 11.429302 2.459446 48 H 10.351905 10.136484 6.332084 8.996038 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702994091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160408540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 0.000000 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001268 -0.000001725 -0.000001388 2 9 0.000000824 -0.000001209 0.000001011 3 9 -0.000000724 0.000000875 0.000002671 4 8 -0.000000539 0.000000782 0.000000596 5 7 0.000000282 -0.000000463 0.000002310 6 7 0.000000091 -0.000000181 -0.000001400 7 7 -0.000000243 0.000000137 0.000002812 8 7 0.000000161 -0.000000439 0.000004112 9 7 -0.000000845 0.000001214 -0.000003395 10 6 -0.000000107 0.000000059 0.000000600 11 6 0.000000179 -0.000000268 -0.000000625 12 6 0.000000505 -0.000000685 0.000001209 13 6 -0.000000263 0.000000237 0.000001109 14 6 -0.000000390 0.000000567 -0.000001253 15 6 0.000000473 -0.000000581 -0.000001157 16 6 0.000000318 -0.000000338 0.000001283 17 6 -0.000000746 0.000001113 0.000001596 18 6 0.000000525 -0.000000696 -0.000001850 19 6 0.000000104 -0.000000191 0.000001893 20 6 -0.000000965 0.000001351 0.000001980 21 6 0.000000753 -0.000001063 0.000003159 22 6 0.000001132 -0.000001574 -0.000001892 23 6 -0.000000511 0.000000678 0.000002220 24 6 0.000000253 -0.000000289 -0.000002196 25 6 -0.000000093 0.000000226 0.000003617 26 6 0.000000625 -0.000000745 -0.000002799 27 6 -0.000000367 0.000000580 -0.000001938 28 6 0.000000307 -0.000000358 -0.000003157 29 6 -0.000000618 0.000000966 -0.000002201 30 6 -0.000000312 0.000000493 -0.000002826 31 6 -0.000000596 0.000000903 -0.000003128 32 1 0.000000553 -0.000000734 -0.000000573 33 1 0.000000550 -0.000000822 0.000000890 34 1 0.000000952 -0.000001342 0.000001087 35 1 -0.000000742 0.000001070 -0.000001315 36 1 -0.000000570 0.000000838 -0.000000890 37 1 -0.000000218 0.000000350 -0.000002091 38 1 -0.000000607 0.000000801 0.000001278 39 1 -0.000001192 0.000001615 0.000001344 40 1 0.000000448 -0.000000691 0.000002003 41 1 -0.000001474 0.000002006 0.000002270 42 1 0.000001023 -0.000001503 0.000003081 43 1 0.000001547 -0.000002120 -0.000002217 44 1 -0.000000606 0.000000753 0.000004229 45 1 0.000001073 -0.000001434 -0.000003045 46 1 -0.000000651 0.000000936 -0.000001449 47 1 0.000000581 -0.000000741 -0.000003583 48 1 -0.000001145 0.000001640 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000024 Search for a local minimum. Step number 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= -1.82D-11 DEPred=-5.10D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00228 0.00334 0.00366 0.00643 Eigenvalues --- 0.00695 0.00997 0.01180 0.01466 0.01539 Eigenvalues --- 0.01811 0.01899 0.01930 0.02047 0.02062 Eigenvalues --- 0.02123 0.02130 0.02158 0.02167 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02224 Eigenvalues --- 0.02244 0.02255 0.02263 0.02268 0.02431 Eigenvalues --- 0.02455 0.02510 0.02733 0.03036 0.04007 Eigenvalues --- 0.04877 0.05008 0.05420 0.05615 0.05645 Eigenvalues --- 0.05677 0.05925 0.06241 0.06687 0.06758 Eigenvalues --- 0.07757 0.08522 0.08648 0.09176 0.12636 Eigenvalues --- 0.13945 0.15135 0.15441 0.15974 0.15996 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16013 Eigenvalues --- 0.16070 0.16111 0.16234 0.16337 0.17244 Eigenvalues --- 0.17831 0.19742 0.20714 0.21360 0.22072 Eigenvalues --- 0.22522 0.22753 0.22883 0.23718 0.24142 Eigenvalues --- 0.24494 0.24701 0.24957 0.25001 0.25140 Eigenvalues --- 0.25280 0.25810 0.25907 0.26280 0.27385 Eigenvalues --- 0.27913 0.28603 0.30529 0.31946 0.32188 Eigenvalues --- 0.33011 0.33614 0.34237 0.34380 0.34452 Eigenvalues --- 0.34468 0.34653 0.34886 0.35018 0.35342 Eigenvalues --- 0.35362 0.35401 0.35465 0.35551 0.35557 Eigenvalues --- 0.35676 0.35923 0.35963 0.36138 0.36233 Eigenvalues --- 0.36952 0.40618 0.41621 0.42152 0.42447 Eigenvalues --- 0.43201 0.44714 0.44964 0.45492 0.46140 Eigenvalues --- 0.46537 0.46764 0.47170 0.47440 0.47684 Eigenvalues --- 0.49090 0.49152 0.49694 0.49892 0.52214 Eigenvalues --- 0.52902 0.53777 0.55361 0.56454 0.61092 Eigenvalues --- 0.63392 0.67375 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.67057915D-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: 0.82587 0.17413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 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0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 -0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 -0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 -0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 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0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 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 0.000012 0.000004 NO Predicted change in Energy=-1.798221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632812 2.627173 2 9 0 -3.562658 -1.018494 1.751310 3 9 0 -6.953593 -0.906299 -1.480984 4 8 0 -0.769910 0.275790 -1.203421 5 7 0 -2.139036 1.986199 0.764124 6 7 0 1.556389 -1.068329 0.257609 7 7 0 -1.855447 2.696739 -0.349193 8 7 0 -3.726648 3.486159 0.631562 9 7 0 8.613798 0.927587 -1.746026 10 6 0 -1.497873 -0.216079 -0.101657 11 6 0 -0.873043 -1.582433 0.305179 12 6 0 -1.382059 0.793757 1.068247 13 6 0 -2.971755 -0.418650 -0.466333 14 6 0 -0.802264 -2.536153 -0.888735 15 6 0 0.489373 -1.405807 0.914329 16 6 0 -3.934345 -0.803633 0.467656 17 6 0 -3.417773 -0.208024 -1.772168 18 6 0 2.655990 -0.964105 1.077921 19 6 0 -5.274483 -0.974170 0.158686 20 6 0 -4.752315 -0.367967 -2.134247 21 6 0 -3.261191 2.458884 1.325361 22 6 0 2.411948 -1.233504 2.402317 23 6 0 -5.660321 -0.748650 -1.156135 24 6 0 3.943140 -0.572107 0.491546 25 6 0 -2.836328 3.584684 -0.383278 26 6 0 5.139644 -0.644992 1.221754 27 6 0 3.983041 -0.109365 -0.833004 28 6 0 6.342572 -0.258825 0.652475 29 6 0 5.180582 0.277961 -1.414138 30 6 0 6.367997 0.206187 -0.671370 31 6 0 7.605740 0.603607 -1.263664 32 1 0 -1.530980 -2.008814 1.069288 33 1 0 -0.331583 1.063816 1.198872 34 1 0 -1.765730 0.383487 2.000955 35 1 0 -0.133831 -2.135168 -1.652070 36 1 0 -1.794022 -2.674808 -1.327211 37 1 0 -0.424421 -3.511160 -0.570246 38 1 0 -0.985533 1.225423 -1.277881 39 1 0 -2.686375 0.083489 -2.517741 40 1 0 -5.988707 -1.269858 0.918422 41 1 0 -5.088743 -0.202511 -3.151996 42 1 0 -3.687318 2.036013 2.224058 43 1 0 3.095250 -1.209141 3.239874 44 1 0 -2.900769 4.328123 -1.165693 45 1 0 5.137260 -1.017317 2.241168 46 1 0 3.057606 -0.056065 -1.396330 47 1 0 7.264187 -0.319542 1.222264 48 1 0 5.204257 0.637693 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545611 4.266737 6.301771 0.000000 5 N 4.998349 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821085 7 N 5.869766 4.596698 6.344598 2.787309 1.350838 8 N 7.094589 4.644634 5.845487 4.734547 2.188142 9 N 9.345221 12.817358 15.677278 9.421954 11.092562 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110098 6.391090 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298680 5.638708 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516315 5.730084 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040192 5.810475 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016564 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726396 12.394332 6.453847 7.753178 27 C 4.966850 8.027625 10.984759 4.782896 6.664985 28 C 6.077123 9.994905 13.481798 7.370045 8.774410 29 C 6.285555 9.388562 12.192011 5.954222 7.825581 30 C 6.759502 10.295004 13.392455 7.158046 8.809012 31 C 8.184047 11.681369 14.639030 8.382279 10.049086 32 H 2.797424 2.360848 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292777 6.379763 3.357273 2.058590 35 H 4.400748 4.958509 6.931705 2.533496 5.181169 36 H 4.822399 3.917746 5.456413 3.125726 5.120323 37 H 3.893454 4.631580 7.088359 3.855031 5.911126 38 H 5.145133 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093387 5.749181 4.832936 2.128630 43 H 2.449392 6.824947 11.106640 6.073495 6.613417 44 H 7.958239 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713697 12.651302 6.959308 8.009198 46 H 4.893371 7.393362 10.047595 3.846716 5.986944 47 H 6.780743 10.862274 14.484374 8.413387 9.692623 48 H 7.109459 9.856512 12.292795 6.111093 8.123735 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602977 10.709161 12.825203 0.000000 10 C 3.191225 2.945105 4.383106 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385336 1.549793 13 C 4.631443 3.311421 4.125866 11.733499 1.531781 14 C 3.005304 5.365021 6.865244 10.069491 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297944 12.858982 2.570162 17 C 5.440810 3.592126 4.418180 12.085074 2.544934 18 C 1.375826 5.982599 7.793725 6.859202 4.382410 19 C 6.832237 5.042154 4.744886 14.146694 3.860733 20 C 6.783158 4.579377 4.853451 13.434365 3.840038 21 C 6.065509 2.199277 1.324123 12.360973 3.507292 22 C 2.314959 6.420925 7.943121 7.768011 4.753077 23 C 7.360826 5.196049 4.986838 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484821 25 C 6.430959 1.323532 1.353616 11.833116 4.039379 26 C 3.734770 7.909889 9.799280 4.832232 6.781742 27 C 2.828018 6.495863 8.632037 4.832472 5.530522 28 C 4.870192 8.771899 10.743116 3.509821 7.876746 29 C 4.212127 7.516003 9.685875 3.509862 6.824108 30 C 5.063493 8.598353 10.693816 2.592089 7.897771 31 C 6.457886 9.733011 11.845843 1.163537 9.214006 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999409 2.717554 4.209045 9.418642 2.165580 34 H 4.022872 3.298845 3.917527 11.048552 2.202772 35 H 2.764392 5.292332 7.051428 9.268781 2.819095 36 H 4.039515 5.460202 6.747544 11.021587 2.763157 37 H 3.252133 6.374535 7.830168 10.137767 3.497060 38 H 3.752385 1.945246 4.033685 9.615353 1.929747 39 H 5.199067 3.496015 4.751679 11.357903 2.709196 40 H 7.576659 5.867246 5.274363 15.005372 4.724257 41 H 7.518832 5.168710 5.456822 13.820764 4.711593 42 H 6.403150 3.227062 2.154185 12.973343 3.908266 43 H 3.358842 7.255804 8.682593 7.738163 5.766175 44 H 7.142391 2.102567 2.149676 12.020219 4.873404 45 H 4.093867 8.330794 10.071792 5.636195 7.082076 46 H 2.452315 5.728222 7.917438 5.653417 4.738584 47 H 5.836969 9.733198 11.646062 3.491064 8.862120 48 H 4.845923 7.644710 9.863880 3.491079 7.148796 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404090 5.861208 4.277685 2.217226 19 C 4.445685 4.370793 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440266 4.674959 6.151928 21 C 4.803777 2.523864 3.402079 5.991572 5.401066 22 C 3.912915 4.503779 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135885 26 C 6.153967 6.680283 8.288285 6.583079 4.722116 27 C 5.200667 5.763218 6.971319 5.365775 4.115781 28 C 7.344226 7.807095 9.382642 7.655732 5.970267 29 C 6.562278 7.035378 8.236759 6.632475 5.501298 30 C 7.522331 7.964601 9.362875 7.679863 6.298507 31 C 8.895493 9.287330 10.656648 8.982938 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614700 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623911 5.704604 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711551 6.238407 5.568327 43 H 4.949659 5.364127 7.153279 5.830693 3.498204 44 H 6.419487 4.448451 4.798541 7.183225 6.978360 45 H 6.339649 6.867114 8.570011 6.883392 4.849153 46 H 4.546970 5.148492 6.111429 4.615960 3.709013 47 H 8.285557 8.718987 10.374762 8.627706 6.868254 48 H 7.027571 7.463019 8.476433 6.967880 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090428 6.840402 4.147329 4.709929 22 C 6.648545 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602940 4.080654 7.279570 5.198218 4.728674 26 C 9.106653 9.076558 2.508199 10.473419 10.449419 27 C 8.053492 7.460819 2.478564 9.350566 8.835528 28 C 10.293008 10.057128 3.777475 11.649529 11.440029 29 C 9.369787 8.619518 3.758545 10.646595 9.979891 30 C 10.414191 9.856197 4.267154 11.731562 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612849 5.446800 5.718615 34 H 2.909150 4.161201 4.713767 4.189097 5.155994 35 H 4.550839 3.809538 4.075211 5.572527 4.968490 36 H 3.362117 2.986566 5.339829 4.148935 3.837228 37 H 4.552748 4.616869 4.323525 5.521844 5.572830 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348068 4.591098 7.109986 3.980711 5.090007 43 H 7.567353 8.279026 2.219691 8.921959 9.548457 44 H 5.483706 4.605621 7.994939 5.958424 5.139999 45 H 9.245811 9.484219 2.740926 10.618049 10.833726 46 H 7.274661 6.488058 2.666037 8.525532 7.850903 47 H 11.234363 11.094293 4.655296 12.600713 12.476572 48 H 9.697085 8.688946 4.628184 10.915315 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860314 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229725 8.000339 0.000000 26 C 8.956495 3.029918 11.059130 1.403617 9.169647 27 C 7.983316 3.768198 9.669929 1.403621 7.768658 28 C 10.003549 4.411548 12.148269 2.425143 10.004877 29 C 9.139191 4.951282 10.892459 2.426007 8.733152 30 C 10.088748 5.212541 12.075890 2.799651 9.809018 31 C 11.324102 6.617391 13.335236 4.228203 10.894893 32 H 4.797867 4.233764 4.857157 5.688928 5.924619 33 H 3.247278 3.775304 6.101355 4.631394 3.889952 34 H 2.645771 4.497638 5.139727 5.981862 4.132604 35 H 6.304823 4.871555 5.719307 4.864149 6.452134 36 H 5.961838 5.803182 4.322918 6.375285 6.415501 37 H 6.876192 4.697748 5.948897 5.370384 7.496883 38 H 3.671091 5.579700 5.075965 5.536587 3.129197 39 H 4.554377 7.206549 3.375023 7.309999 4.103266 40 H 4.637722 8.530784 2.164090 9.965474 5.932832 41 H 5.519936 9.390086 2.146725 9.746123 5.204039 42 H 1.080769 6.922613 4.803415 8.247896 3.149725 43 H 7.584465 1.081201 9.808005 2.945851 8.443436 44 H 3.135173 8.478641 5.778308 8.578915 1.081216 45 H 9.135461 2.738618 11.322614 2.164558 9.573100 46 H 7.325283 4.029015 8.748692 2.148149 7.001414 47 H 10.886407 5.076620 13.148529 3.409852 10.947199 48 H 9.441521 5.892844 11.027411 3.411071 8.806648 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386296 33 H 5.731917 4.911298 6.825854 6.150557 7.008402 34 H 7.024892 6.428265 8.244727 7.741140 8.563309 35 H 6.187813 4.660835 7.125685 5.841471 6.979790 36 H 7.661143 6.340362 8.715521 7.574398 8.680369 37 H 6.510377 5.573775 7.606900 6.818038 7.743760 38 H 6.874913 5.163942 7.722072 6.239970 7.448563 39 H 8.704085 6.881616 9.575455 7.946369 9.241525 40 H 11.150008 10.190682 12.375515 11.514756 12.545687 41 H 11.133077 9.363956 12.047911 10.426411 11.729340 42 H 9.279422 8.531277 10.408404 9.745095 10.622671 43 H 2.927562 4.311149 4.259441 5.312242 5.292622 44 H 9.750898 8.196879 10.477843 9.042885 10.156019 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323278 3.300970 0.000000 34 H 9.926259 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289577 4.727717 0.000000 36 H 9.955279 2.501188 4.743114 4.520029 1.775663 37 H 9.049620 2.483865 4.905996 4.855766 1.774300 38 H 8.613758 4.033237 2.566724 3.473950 3.486974 39 H 10.381275 4.310388 4.507693 4.621278 3.491032 40 H 13.895336 4.521078 6.125989 4.662507 6.452578 41 H 12.859453 5.808584 6.569947 6.159442 5.525948 42 H 11.905845 4.726935 3.641035 2.544233 6.711959 43 H 6.626645 5.172323 4.590774 5.263127 5.934274 44 H 11.147571 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842645 5.943546 7.047781 6.647653 46 H 4.597639 5.563059 4.413141 5.916023 3.817505 47 H 2.673705 8.957232 7.720748 9.090655 8.141804 48 H 2.673388 8.041608 6.637234 8.267306 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672331 2.394605 0.000000 40 H 4.961061 6.180683 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195799 7.016108 4.496696 5.224835 4.234367 43 H 6.849191 5.674891 6.556676 8.261248 9.376092 44 H 7.091687 8.242646 3.647940 4.459924 6.724307 45 H 7.970149 6.712346 7.409600 9.223245 11.207166 46 H 5.513700 4.974395 4.243020 5.854089 9.416324 47 H 9.700425 8.515527 8.757598 10.637846 13.290396 48 H 7.821899 7.237606 6.324908 7.910474 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432979 7.587235 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589705 9.337896 2.281230 10.236715 0.000000 46 H 8.334676 7.935869 4.777592 7.401117 4.298879 47 H 13.105065 11.246675 4.716161 11.429325 2.459446 48 H 10.351898 10.136510 6.332084 8.996061 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698485121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155899546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001285 -0.000001749 -0.000001429 2 9 0.000000838 -0.000001197 0.000001022 3 9 -0.000000755 0.000000881 0.000002675 4 8 -0.000000589 0.000000817 0.000000546 5 7 0.000000161 -0.000000419 0.000002303 6 7 0.000000157 -0.000000149 -0.000001435 7 7 -0.000000185 0.000000032 0.000002846 8 7 0.000000119 -0.000000401 0.000004190 9 7 -0.000000853 0.000001224 -0.000003381 10 6 -0.000000146 -0.000000020 0.000000661 11 6 0.000000097 -0.000000125 -0.000000621 12 6 0.000000431 -0.000000634 0.000001218 13 6 -0.000000317 0.000000236 0.000001076 14 6 -0.000000372 0.000000552 -0.000001285 15 6 0.000000465 -0.000000668 -0.000001098 16 6 0.000000353 -0.000000326 0.000001187 17 6 -0.000000698 0.000001086 0.000001699 18 6 0.000000496 -0.000000715 -0.000001823 19 6 0.000000133 -0.000000184 0.000001935 20 6 -0.000000939 0.000001357 0.000001958 21 6 0.000000938 -0.000001173 0.000003189 22 6 0.000001154 -0.000001579 -0.000001885 23 6 -0.000000527 0.000000683 0.000002225 24 6 0.000000269 -0.000000294 -0.000002202 25 6 -0.000000109 0.000000227 0.000003552 26 6 0.000000610 -0.000000763 -0.000002795 27 6 -0.000000392 0.000000583 -0.000001943 28 6 0.000000310 -0.000000381 -0.000003055 29 6 -0.000000689 0.000000962 -0.000002243 30 6 -0.000000361 0.000000492 -0.000002792 31 6 -0.000000463 0.000000939 -0.000003208 32 1 0.000000551 -0.000000736 -0.000000587 33 1 0.000000542 -0.000000811 0.000000885 34 1 0.000000982 -0.000001338 0.000001058 35 1 -0.000000746 0.000001063 -0.000001304 36 1 -0.000000567 0.000000840 -0.000000883 37 1 -0.000000214 0.000000351 -0.000002081 38 1 -0.000000556 0.000000796 0.000001282 39 1 -0.000001200 0.000001597 0.000001335 40 1 0.000000439 -0.000000681 0.000001997 41 1 -0.000001490 0.000002005 0.000002252 42 1 0.000001023 -0.000001458 0.000003059 43 1 0.000001542 -0.000002101 -0.000002227 44 1 -0.000000604 0.000000753 0.000004209 45 1 0.000001063 -0.000001423 -0.000003046 46 1 -0.000000642 0.000000927 -0.000001441 47 1 0.000000591 -0.000000724 -0.000003589 48 1 -0.000001135 0.000001649 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004209 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000041 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= -3.73D-11 DEPred=-1.80D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00234 0.00347 0.00374 0.00636 Eigenvalues --- 0.00703 0.01013 0.01223 0.01448 0.01539 Eigenvalues --- 0.01818 0.01895 0.01926 0.02048 0.02060 Eigenvalues --- 0.02123 0.02129 0.02165 0.02171 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02420 Eigenvalues --- 0.02480 0.02509 0.02732 0.03022 0.04044 Eigenvalues --- 0.04907 0.05039 0.05401 0.05618 0.05646 Eigenvalues --- 0.05680 0.05914 0.06239 0.06701 0.06831 Eigenvalues --- 0.07812 0.08461 0.08620 0.09169 0.12615 Eigenvalues --- 0.13911 0.15084 0.15561 0.15958 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16015 Eigenvalues --- 0.16061 0.16111 0.16228 0.16327 0.17209 Eigenvalues --- 0.17808 0.19863 0.20611 0.21718 0.22064 Eigenvalues --- 0.22538 0.22749 0.23093 0.23922 0.24153 Eigenvalues --- 0.24467 0.24614 0.24948 0.25003 0.25126 Eigenvalues --- 0.25254 0.25775 0.25878 0.26415 0.27396 Eigenvalues --- 0.28014 0.28656 0.30556 0.31923 0.32076 Eigenvalues --- 0.32967 0.33641 0.34204 0.34452 0.34453 Eigenvalues --- 0.34586 0.34654 0.34881 0.35114 0.35342 Eigenvalues --- 0.35362 0.35397 0.35470 0.35547 0.35565 Eigenvalues --- 0.35665 0.35914 0.35949 0.36145 0.36221 Eigenvalues --- 0.37191 0.40867 0.41639 0.42236 0.42450 Eigenvalues --- 0.43204 0.44492 0.45037 0.45507 0.46150 Eigenvalues --- 0.46539 0.46639 0.47251 0.47434 0.47700 Eigenvalues --- 0.48898 0.49231 0.49579 0.49746 0.52168 Eigenvalues --- 0.52929 0.53734 0.55279 0.56454 0.61274 Eigenvalues --- 0.63349 0.67083 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.05010051D-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= 1.20566371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 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0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.117287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632843 2.627162 2 9 0 -3.562652 -1.018485 1.751313 3 9 0 -6.953601 -0.906279 -1.480966 4 8 0 -0.769911 0.275780 -1.203432 5 7 0 -2.139019 1.986195 0.764121 6 7 0 1.556385 -1.068338 0.257604 7 7 0 -1.855436 2.696731 -0.349199 8 7 0 -3.726624 3.486164 0.631571 9 7 0 8.613788 0.927622 -1.746010 10 6 0 -1.497871 -0.216086 -0.101664 11 6 0 -0.873046 -1.582443 0.305168 12 6 0 -1.382047 0.793750 1.068240 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802270 -2.536160 -0.888748 15 6 0 0.489369 -1.405824 0.914320 16 6 0 -3.934345 -0.803625 0.467661 17 6 0 -3.417779 -0.208026 -1.772167 18 6 0 2.655985 -0.964117 1.077918 19 6 0 -5.274484 -0.974155 0.158697 20 6 0 -4.752323 -0.367962 -2.134241 21 6 0 -3.261166 2.458887 1.325367 22 6 0 2.411943 -1.233529 2.402311 23 6 0 -5.660327 -0.748636 -1.156124 24 6 0 3.943135 -0.572109 0.491547 25 6 0 -2.836312 3.584683 -0.383277 26 6 0 5.139634 -0.644958 1.221768 27 6 0 3.983040 -0.109393 -0.833011 28 6 0 6.342560 -0.258782 0.652492 29 6 0 5.180580 0.277942 -1.414143 30 6 0 6.367989 0.206203 -0.671362 31 6 0 7.605731 0.603633 -1.263652 32 1 0 -1.530986 -2.008824 1.069276 33 1 0 -0.331568 1.063803 1.198857 34 1 0 -1.765713 0.383481 2.000950 35 1 0 -0.133833 -2.135177 -1.652081 36 1 0 -1.794028 -2.674809 -1.327225 37 1 0 -0.424433 -3.511170 -0.570260 38 1 0 -0.985530 1.225414 -1.277891 39 1 0 -2.686382 0.083481 -2.517745 40 1 0 -5.988707 -1.269837 0.918436 41 1 0 -5.088754 -0.202506 -3.151989 42 1 0 -3.687289 2.036020 2.224069 43 1 0 3.095244 -1.209173 3.239869 44 1 0 -2.900755 4.328121 -1.165693 45 1 0 5.137246 -1.017260 2.241191 46 1 0 3.057610 -0.056120 -1.396347 47 1 0 7.264171 -0.319471 1.222292 48 1 0 5.204259 0.637654 -2.437864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454893 0.000000 3 F 8.771155 4.686016 0.000000 4 O 4.545619 4.266736 6.301770 0.000000 5 N 4.998353 3.468340 6.048720 2.944697 0.000000 6 N 2.562171 5.332747 8.687276 3.058256 4.821073 7 N 5.869774 4.596691 6.344594 2.787308 1.350838 8 N 7.094592 4.644628 5.845490 4.734549 2.188142 9 N 9.345222 12.817344 15.677278 9.421948 11.092529 10 C 3.815775 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105376 6.373431 2.395726 3.814250 12 C 3.593743 2.916474 6.358519 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110106 6.391096 2.829678 4.997056 15 C 1.749178 4.155655 7.834842 2.983027 4.293807 16 C 5.235028 1.353545 3.594940 3.737821 3.330792 17 C 6.233273 3.618389 3.615853 2.751133 3.589232 18 C 2.536732 6.255227 9.944616 4.298682 5.638695 19 C 6.554755 2.338538 2.347879 4.869179 4.354463 20 C 7.394407 4.115340 2.358427 4.140098 4.557622 21 C 5.884027 3.516311 5.730089 4.167390 1.340764 22 C 1.712524 6.013804 10.143981 5.040198 5.810469 23 C 7.505980 3.595309 1.342733 4.996782 4.854508 24 C 3.975730 7.623851 11.078868 5.079830 6.603924 25 C 7.016570 5.125738 6.190777 3.986415 2.087559 26 C 4.702747 8.726380 12.394329 6.453842 7.753141 27 C 4.966851 8.027618 10.984762 4.782898 6.664978 28 C 6.077123 9.994888 13.481795 7.370038 8.774370 29 C 6.285556 9.388554 12.192014 5.954221 7.825567 30 C 6.759503 10.294991 13.392454 7.158042 8.808983 31 C 8.184048 11.681355 14.639030 8.382273 10.049055 32 H 2.797424 2.360850 6.092954 3.311170 4.052530 33 H 3.241538 3.883430 7.410397 2.565953 2.075254 34 H 3.293387 2.292775 6.379765 3.357273 2.058590 35 H 4.400744 4.958517 6.931718 2.533495 5.181169 36 H 4.822397 3.917759 5.456421 3.125718 5.120323 37 H 3.893449 4.631587 7.088362 3.855029 5.911125 38 H 5.145142 4.566477 6.340601 0.976647 2.465591 39 H 6.426998 4.495223 4.501521 2.331793 3.832828 40 H 6.972938 2.577325 2.611575 5.841839 5.044369 41 H 8.347113 5.199728 2.601012 4.762146 5.369103 42 H 5.780838 3.093385 5.749191 4.832939 2.128630 43 H 2.449392 6.824935 11.106634 6.073502 6.613412 44 H 7.958246 6.126436 6.627511 4.578579 3.128744 45 H 4.435290 8.713679 12.651298 6.959301 8.009151 46 H 4.893372 7.393361 10.047601 3.846725 5.986955 47 H 6.780742 10.862255 14.484370 8.413378 9.692574 48 H 7.109461 9.856507 12.292800 6.111095 8.123731 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709131 12.825163 0.000000 10 C 3.191221 2.945103 4.383108 10.308133 0.000000 11 C 2.483688 4.438988 5.825824 10.025357 1.556551 12 C 3.571958 2.419621 3.596779 10.385309 1.549793 13 C 4.631441 3.311418 4.125869 11.733493 1.531781 14 C 3.005308 5.365019 6.865247 10.069500 2.546783 15 C 1.297573 4.891375 6.464216 8.861631 2.529195 16 C 5.501119 4.152302 4.297942 12.858973 2.570162 17 C 5.440810 3.592126 4.418188 12.085073 2.544934 18 C 1.375826 5.982591 7.793711 6.859203 4.382407 19 C 6.832235 5.042148 4.744885 14.146688 3.860733 20 C 6.783159 4.579375 4.853459 13.434366 3.840038 21 C 6.065496 2.199277 1.324123 12.360934 3.507294 22 C 2.314959 6.420925 7.943112 7.768013 4.753076 23 C 7.360827 5.196045 4.986842 14.384303 4.326838 24 C 2.448989 6.709366 8.678386 5.391740 5.484815 25 C 6.430950 1.323532 1.353616 11.833081 4.039378 26 C 3.734773 7.909856 9.799236 4.832232 6.781731 27 C 2.828015 6.495861 8.632031 4.832473 5.530519 28 C 4.870194 8.771863 10.743069 3.509821 7.876734 29 C 4.212125 7.515994 9.685862 3.509863 6.824103 30 C 5.063493 8.598328 10.693783 2.592089 7.897762 31 C 6.457886 9.732983 11.845806 1.163537 9.213997 32 H 3.327940 4.925402 5.933574 10.930004 2.141519 33 H 2.999392 2.717555 4.209044 9.418609 2.165580 34 H 4.022855 3.298844 3.917527 11.048522 2.202772 35 H 2.764395 5.292330 7.051432 9.268788 2.819096 36 H 4.039518 5.460197 6.747548 11.021594 2.763155 37 H 3.252142 6.374533 7.830169 10.137786 3.497060 38 H 3.752382 1.945246 4.033688 9.615338 1.929747 39 H 5.199069 3.496018 4.751689 11.357905 2.709196 40 H 7.576656 5.867239 5.274359 15.005365 4.724257 41 H 7.518834 5.168710 5.456832 13.820768 4.711593 42 H 6.403135 3.227062 2.154185 12.973302 3.908268 43 H 3.358843 7.255806 8.682586 7.738166 5.766175 44 H 7.142383 2.102567 2.149676 12.020186 4.873403 45 H 4.093872 8.330753 10.071737 5.636194 7.082064 46 H 2.452308 5.728239 7.917453 5.653417 4.738587 47 H 5.836971 9.733153 11.646002 3.491063 8.862106 48 H 4.845920 7.644711 9.863879 3.491080 7.148794 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892060 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827717 4.486802 17 C 3.560900 3.635336 1.395886 3.611305 4.890577 18 C 3.665178 4.404077 5.861205 4.277689 2.217227 19 C 4.445686 4.370792 2.449858 4.851567 5.829177 20 C 4.740724 4.792099 2.440266 4.674961 6.151928 21 C 4.803777 2.523864 3.402083 5.991576 5.401062 22 C 3.912915 4.503772 6.154460 4.781117 2.437231 23 C 5.074314 5.062650 2.795194 5.183382 6.522070 24 C 4.924542 5.527721 6.982607 5.318042 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135884 26 C 6.153971 6.680252 8.288278 6.583095 4.722118 27 C 5.200664 5.763209 6.971319 5.365771 4.115779 28 C 7.344229 7.807063 9.382634 7.655747 5.970269 29 C 6.562275 7.035365 8.236757 6.632473 5.501297 30 C 7.522331 7.964577 9.362869 7.679871 6.298507 31 C 8.895493 9.287304 10.656642 8.982947 7.708702 32 H 1.094781 2.806528 2.638668 2.154754 2.114109 33 H 2.845083 1.092472 3.455593 4.188005 2.618006 34 H 2.745430 1.088792 2.861022 4.219346 3.076974 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786087 3.728878 39 H 3.745975 3.881373 2.131164 3.614697 4.907392 40 H 5.161764 5.049965 3.426967 5.636366 6.479505 41 H 5.623909 5.704606 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711557 6.238413 5.568321 43 H 4.949659 5.364122 7.153276 5.830693 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978361 45 H 6.339655 6.867077 8.570002 6.883416 4.849157 46 H 4.546964 5.148497 6.111433 4.615943 3.709009 47 H 8.285561 8.718949 10.374752 8.627726 6.868256 48 H 7.027567 7.463012 8.476434 6.967872 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751686 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090437 6.840385 4.147330 4.709938 22 C 6.648538 7.243175 1.373374 8.011382 8.523862 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880917 7.709734 1.467738 9.232385 9.085561 25 C 4.602935 4.080657 7.279560 5.198213 4.728676 26 C 9.106642 9.076556 2.508199 10.473411 10.449418 27 C 8.053489 7.460822 2.478564 9.350564 8.835532 28 C 10.292997 10.057125 3.777476 11.649520 11.440028 29 C 9.369783 8.619520 3.758545 10.646593 9.979895 30 C 10.414183 9.856196 4.267154 11.731557 11.230807 31 C 11.753772 11.065042 5.695680 13.054211 12.426722 32 H 2.755100 3.857027 4.315346 3.989169 4.830316 33 H 4.123340 4.468694 3.612833 5.446799 5.718616 34 H 2.909151 4.161203 4.713748 4.189099 5.155997 35 H 4.550848 3.809545 4.075213 5.572538 4.968499 36 H 3.362127 2.986563 5.339832 4.148947 3.837229 37 H 4.552752 4.616867 4.323534 5.521849 5.572829 38 H 3.982393 2.866163 4.858448 5.029613 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846539 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591108 7.109965 3.980717 5.090018 43 H 7.567346 8.279025 2.219692 8.921950 9.548455 44 H 5.483700 4.605622 7.994931 5.958417 5.139998 45 H 9.245799 9.484215 2.740927 10.618039 10.833723 46 H 7.274663 6.488064 2.666037 8.525535 7.850910 47 H 11.234350 11.094289 4.655296 12.600703 12.476569 48 H 9.697083 8.688950 4.628185 10.915315 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854044 0.000000 23 C 4.711897 8.835107 0.000000 24 C 7.860289 2.536345 9.745381 0.000000 25 C 2.089828 7.649761 5.229723 8.000321 0.000000 26 C 8.956452 3.029916 11.059126 1.403617 9.169609 27 C 7.983307 3.768201 9.669931 1.403621 7.768656 28 C 10.003502 4.411547 12.148265 2.425143 10.004836 29 C 9.139175 4.951284 10.892461 2.426007 8.733143 30 C 10.088714 5.212542 12.075889 2.799651 9.808990 31 C 11.324065 6.617392 13.335235 4.228203 10.894860 32 H 4.797869 4.233764 4.857152 5.688929 5.924618 33 H 3.247277 3.775300 6.101355 4.631369 3.889952 34 H 2.645771 4.497624 5.139730 5.981838 4.132603 35 H 6.304827 4.871554 5.719318 4.864153 6.452136 36 H 5.961844 5.803182 4.322925 6.375290 6.415499 37 H 6.876194 4.697750 5.948900 5.370397 7.496883 38 H 3.671094 5.579705 5.075965 5.536581 3.129198 39 H 4.554387 7.206552 3.375023 7.310002 4.103272 40 H 4.637721 8.530775 2.164089 9.965467 5.932825 41 H 5.519947 9.390086 2.146725 9.746126 5.204043 42 H 1.080769 6.922597 4.803425 8.247868 3.149725 43 H 7.584454 1.081201 9.808000 2.945852 8.443435 44 H 3.135173 8.478641 5.778303 8.578900 1.081216 45 H 9.135407 2.738614 11.322609 2.164559 9.573052 46 H 7.325294 4.029018 8.748697 2.148149 7.001434 47 H 10.886350 5.076619 13.148524 3.409852 10.947146 48 H 9.441516 5.892847 11.027415 3.411071 8.806650 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134413 8.076453 7.512775 8.386297 33 H 5.731879 4.911286 6.825814 6.150539 7.008371 34 H 7.024857 6.428252 8.244691 7.741123 8.563281 35 H 6.187828 4.660829 7.125699 5.841468 6.979797 36 H 7.661157 6.340357 8.715534 7.574395 8.680375 37 H 6.510405 5.573773 7.606928 6.818041 7.743777 38 H 6.874897 5.163944 7.722054 6.239967 7.448551 39 H 8.704085 6.881622 9.575455 7.946373 9.241527 40 H 11.149998 10.190679 12.375505 11.514753 12.545680 41 H 11.133078 9.363962 12.047913 10.426417 11.729345 42 H 9.279375 8.531265 10.408354 9.745077 10.622634 43 H 2.927559 4.311155 4.259440 5.312247 5.292625 44 H 9.750863 8.196880 10.477803 9.042879 10.155992 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323246 3.300974 0.000000 34 H 9.926230 2.578029 1.778471 0.000000 35 H 8.219052 3.061663 4.289571 4.727716 0.000000 36 H 9.955285 2.501189 4.743111 4.520032 1.775663 37 H 9.049637 2.483864 4.905994 4.855765 1.774300 38 H 8.613744 4.033237 2.566723 3.473950 3.486973 39 H 10.381276 4.310382 4.507694 4.621280 3.491035 40 H 13.895328 4.521076 6.125988 4.662508 6.452590 41 H 12.859457 5.808577 6.569948 6.159445 5.525956 42 H 11.905806 4.726938 3.641033 2.544233 6.711964 43 H 6.626648 5.172322 4.590773 5.263114 5.934272 44 H 11.147540 6.857712 4.779915 5.184219 7.047457 45 H 4.583081 6.842653 5.943501 7.047739 6.647674 46 H 4.597639 5.563053 4.413145 5.916022 3.817485 47 H 2.673705 8.957238 7.720702 9.090613 8.141822 48 H 2.673388 8.041604 6.637223 8.267295 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983446 4.821908 0.000000 39 H 3.133975 4.672326 2.394607 0.000000 40 H 4.961076 6.180690 6.006822 4.954206 0.000000 41 H 4.505248 6.274430 4.731559 2.501089 4.303193 42 H 6.195808 7.016111 4.496699 5.224846 4.234371 43 H 6.849191 5.674891 6.556682 8.261251 9.376081 44 H 7.091683 8.242645 3.647940 4.459929 6.724298 45 H 7.970170 6.712385 7.409582 9.223245 11.207154 46 H 5.513683 4.974376 4.243035 5.854098 9.416326 47 H 9.700444 8.515563 8.757576 10.637845 13.290383 48 H 7.821889 7.237600 6.324910 7.910480 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989749 0.000000 43 H 10.432979 7.587218 0.000000 44 H 5.409186 4.166875 9.274837 0.000000 45 H 11.589706 9.337838 2.281219 10.236669 0.000000 46 H 8.334684 7.935875 4.777599 7.401140 4.298879 47 H 13.105066 11.246615 4.716157 11.429273 2.459446 48 H 10.351906 10.136501 6.332090 8.996066 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1704488833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1161903336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3359 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001192 -0.000001713 -0.000001459 2 9 0.000000801 -0.000001229 0.000001017 3 9 -0.000000728 0.000000872 0.000002668 4 8 -0.000000418 0.000000711 0.000000463 5 7 0.000000387 -0.000000574 0.000002346 6 7 0.000000116 -0.000000173 -0.000001292 7 7 -0.000000194 0.000000393 0.000002517 8 7 0.000000397 -0.000000419 0.000003898 9 7 -0.000000902 0.000001192 -0.000003383 10 6 -0.000000035 0.000000019 0.000000706 11 6 0.000000316 -0.000000269 -0.000000696 12 6 0.000000699 -0.000000868 0.000001152 13 6 -0.000000056 0.000000327 0.000001068 14 6 -0.000000406 0.000000535 -0.000001189 15 6 0.000000473 -0.000000557 -0.000001077 16 6 0.000000162 -0.000000426 0.000001680 17 6 -0.000000905 0.000001161 0.000001273 18 6 0.000000564 -0.000000700 -0.000001902 19 6 -0.000000110 -0.000000178 0.000001689 20 6 -0.000001156 0.000001292 0.000002052 21 6 0.000000457 -0.000000853 0.000003165 22 6 0.000001136 -0.000001549 -0.000001930 23 6 -0.000000235 0.000000719 0.000002239 24 6 0.000000238 -0.000000295 -0.000002212 25 6 -0.000000293 0.000000144 0.000003878 26 6 0.000000598 -0.000000738 -0.000002864 27 6 -0.000000378 0.000000584 -0.000001844 28 6 0.000000234 -0.000000377 -0.000003170 29 6 -0.000000620 0.000000962 -0.000002169 30 6 -0.000000310 0.000000488 -0.000002848 31 6 -0.000000533 0.000000935 -0.000003140 32 1 0.000000520 -0.000000729 -0.000000520 33 1 0.000000581 -0.000000798 0.000000890 34 1 0.000000868 -0.000001383 0.000001137 35 1 -0.000000732 0.000001096 -0.000001321 36 1 -0.000000605 0.000000819 -0.000000919 37 1 -0.000000224 0.000000354 -0.000002113 38 1 -0.000000680 0.000000853 0.000001353 39 1 -0.000001150 0.000001635 0.000001347 40 1 0.000000504 -0.000000689 0.000002029 41 1 -0.000001429 0.000002005 0.000002322 42 1 0.000000977 -0.000001546 0.000003162 43 1 0.000001581 -0.000002108 -0.000002221 44 1 -0.000000596 0.000000692 0.000004290 45 1 0.000001079 -0.000001471 -0.000003024 46 1 -0.000000632 0.000000957 -0.000001478 47 1 0.000000601 -0.000000757 -0.000003561 48 1 -0.000001155 0.000001654 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004290 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000051 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= 1.82D-11 DEPred=-6.12D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00239 0.00327 0.00369 0.00650 Eigenvalues --- 0.00703 0.01026 0.01241 0.01454 0.01536 Eigenvalues --- 0.01812 0.01889 0.01928 0.02049 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02215 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02267 0.02439 Eigenvalues --- 0.02479 0.02510 0.02732 0.03026 0.04054 Eigenvalues --- 0.04886 0.05084 0.05406 0.05622 0.05647 Eigenvalues --- 0.05680 0.05917 0.06242 0.06704 0.06839 Eigenvalues --- 0.07838 0.08425 0.08631 0.09171 0.12648 Eigenvalues --- 0.14165 0.15049 0.15565 0.15967 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16060 0.16106 0.16239 0.16358 0.17221 Eigenvalues --- 0.17788 0.19818 0.20611 0.21721 0.22070 Eigenvalues --- 0.22538 0.22748 0.23141 0.23979 0.24180 Eigenvalues --- 0.24402 0.24656 0.24949 0.25002 0.25131 Eigenvalues --- 0.25272 0.25748 0.25870 0.26445 0.27348 Eigenvalues --- 0.27996 0.28688 0.30516 0.31914 0.32038 Eigenvalues --- 0.32999 0.33602 0.34228 0.34452 0.34458 Eigenvalues --- 0.34576 0.34672 0.34885 0.35225 0.35341 Eigenvalues --- 0.35362 0.35403 0.35472 0.35549 0.35564 Eigenvalues --- 0.35662 0.35914 0.35951 0.36161 0.36245 Eigenvalues --- 0.37235 0.40863 0.41639 0.42250 0.42472 Eigenvalues --- 0.43213 0.44529 0.44895 0.45483 0.46098 Eigenvalues --- 0.46549 0.46694 0.47257 0.47437 0.47759 Eigenvalues --- 0.48795 0.49162 0.49621 0.49824 0.52179 Eigenvalues --- 0.52926 0.53786 0.55254 0.56453 0.61228 Eigenvalues --- 0.63314 0.67070 1.26200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.83291544D-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= 1.32607930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 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2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.373759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632809 2.627174 2 9 0 -3.562658 -1.018493 1.751310 3 9 0 -6.953592 -0.906301 -1.480984 4 8 0 -0.769909 0.275791 -1.203420 5 7 0 -2.139037 1.986200 0.764124 6 7 0 1.556389 -1.068328 0.257610 7 7 0 -1.855448 2.696740 -0.349193 8 7 0 -3.726651 3.486158 0.631560 9 7 0 8.613799 0.927586 -1.746026 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582432 0.305180 12 6 0 -1.382060 0.793759 1.068247 13 6 0 -2.971755 -0.418649 -0.466333 14 6 0 -0.802263 -2.536152 -0.888734 15 6 0 0.489373 -1.405806 0.914330 16 6 0 -3.934345 -0.803632 0.467657 17 6 0 -3.417773 -0.208025 -1.772168 18 6 0 2.655990 -0.964104 1.077922 19 6 0 -5.274482 -0.974170 0.158686 20 6 0 -4.752315 -0.367969 -2.134247 21 6 0 -3.261193 2.458884 1.325359 22 6 0 2.411949 -1.233503 2.402317 23 6 0 -5.660320 -0.748651 -1.156135 24 6 0 3.943140 -0.572107 0.491546 25 6 0 -2.836330 3.584684 -0.383279 26 6 0 5.139646 -0.644998 1.221752 27 6 0 3.983040 -0.109359 -0.833001 28 6 0 6.342574 -0.258831 0.652472 29 6 0 5.180581 0.277967 -1.414136 30 6 0 6.367997 0.206186 -0.671370 31 6 0 7.605740 0.603606 -1.263664 32 1 0 -1.530980 -2.008813 1.069289 33 1 0 -0.331583 1.063817 1.198872 34 1 0 -1.765730 0.383489 2.000956 35 1 0 -0.133831 -2.135168 -1.652069 36 1 0 -1.794022 -2.674808 -1.327209 37 1 0 -0.424421 -3.511159 -0.570244 38 1 0 -0.985534 1.225423 -1.277880 39 1 0 -2.686375 0.083488 -2.517742 40 1 0 -5.988707 -1.269859 0.918422 41 1 0 -5.088742 -0.202513 -3.151996 42 1 0 -3.687321 2.036012 2.224056 43 1 0 3.095251 -1.209139 3.239874 44 1 0 -2.900771 4.328123 -1.165695 45 1 0 5.137262 -1.017329 2.241164 46 1 0 3.057605 -0.056055 -1.396327 47 1 0 7.264189 -0.319554 1.222260 48 1 0 5.204256 0.637703 -2.437849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545611 4.266737 6.301771 0.000000 5 N 4.998349 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869766 4.596698 6.344598 2.787309 1.350838 8 N 7.094590 4.644633 5.845484 4.734547 2.188142 9 N 9.345221 12.817358 15.677278 9.421955 11.092564 10 C 3.815772 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105375 6.373430 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391089 2.829681 4.997056 15 C 1.749178 4.155659 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298680 5.638710 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516314 5.730082 4.167387 1.340765 22 C 1.712524 6.013814 10.143986 5.040192 5.810476 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603947 25 C 7.016564 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726397 12.394332 6.453848 7.753183 27 C 4.966850 8.027624 10.984759 4.782895 6.664983 28 C 6.077123 9.994906 13.481798 7.370046 8.774415 29 C 6.285554 9.388562 12.192011 5.954221 7.825579 30 C 6.759502 10.295005 13.392454 7.158046 8.809013 31 C 8.184047 11.681369 14.639030 8.382279 10.049088 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565954 2.075255 34 H 3.293389 2.292777 6.379763 3.357273 2.058591 35 H 4.400748 4.958509 6.931704 2.533496 5.181169 36 H 4.822399 3.917746 5.456411 3.125726 5.120322 37 H 3.893454 4.631580 7.088357 3.855031 5.911125 38 H 5.145133 4.566478 6.340601 0.976647 2.465589 39 H 6.426996 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577325 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780842 3.093385 5.749179 4.832935 2.128630 43 H 2.449392 6.824947 11.106640 6.073495 6.613418 44 H 7.958239 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713699 12.651302 6.959309 8.009204 46 H 4.893370 7.393361 10.047594 3.846713 5.986939 47 H 6.780743 10.862275 14.484375 8.413388 9.692629 48 H 7.109459 9.856511 12.292795 6.111092 8.123732 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709163 12.825206 0.000000 10 C 3.191225 2.945105 4.383106 10.308143 0.000000 11 C 2.483688 4.438990 5.825823 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385337 1.549793 13 C 4.631443 3.311421 4.125865 11.733500 1.531781 14 C 3.005304 5.365022 6.865243 10.069491 2.546783 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297942 12.858982 2.570162 17 C 5.440809 3.592127 4.418178 12.085074 2.544934 18 C 1.375826 5.982600 7.793727 6.859202 4.382411 19 C 6.832236 5.042154 4.744884 14.146694 3.860733 20 C 6.783158 4.579377 4.853449 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507292 22 C 2.314959 6.420926 7.943122 7.768011 4.753077 23 C 7.360826 5.196049 4.986836 14.384304 4.326838 24 C 2.448988 6.709383 8.678411 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833119 4.039378 26 C 3.734770 7.909893 9.799286 4.832232 6.781743 27 C 2.828019 6.495861 8.632035 4.832473 5.530521 28 C 4.870192 8.771904 10.743122 3.509821 7.876747 29 C 4.212127 7.516001 9.685874 3.509863 6.824107 30 C 5.063493 8.598354 10.693819 2.592089 7.897771 31 C 6.457886 9.733013 11.845846 1.163537 9.214007 32 H 3.327940 4.925403 5.933573 10.930003 2.141519 33 H 2.999410 2.717554 4.209045 9.418643 2.165580 34 H 4.022872 3.298845 3.917527 11.048553 2.202772 35 H 2.764392 5.292332 7.051427 9.268781 2.819095 36 H 4.039515 5.460202 6.747542 11.021587 2.763156 37 H 3.252133 6.374536 7.830166 10.137768 3.497060 38 H 3.752386 1.945246 4.033684 9.615355 1.929747 39 H 5.199067 3.496016 4.751677 11.357903 2.709197 40 H 7.576659 5.867246 5.274361 15.005373 4.724257 41 H 7.518831 5.168710 5.456820 13.820764 4.711593 42 H 6.403151 3.227062 2.154185 12.973346 3.908265 43 H 3.358842 7.255805 8.682595 7.738163 5.766175 44 H 7.142392 2.102567 2.149676 12.020222 4.873404 45 H 4.093866 8.330801 10.071801 5.636195 7.082077 46 H 2.452316 5.728216 7.917432 5.653417 4.738582 47 H 5.836968 9.733205 11.646070 3.491063 8.862121 48 H 4.845923 7.644706 9.863877 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560901 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404091 5.861208 4.277685 2.217226 19 C 4.445685 4.370793 2.449858 4.851558 5.829179 20 C 4.740726 4.792098 2.440267 4.674957 6.151928 21 C 4.803776 2.523864 3.402078 5.991571 5.401066 22 C 3.912915 4.503780 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522070 24 C 4.924541 5.527742 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153967 6.680286 8.288286 6.583077 4.722116 27 C 5.200667 5.763217 6.971318 5.365777 4.115781 28 C 7.344226 7.807098 9.382643 7.655730 5.970267 29 C 6.562278 7.035377 8.236759 6.632477 5.501299 30 C 7.522331 7.964602 9.362875 7.679863 6.298507 31 C 8.895493 9.287331 10.656648 8.982938 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786089 3.728874 39 H 3.745978 3.881371 2.131164 3.614700 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623910 5.704604 3.426535 5.379789 7.007018 42 H 4.969446 2.862397 3.711548 6.238406 5.568327 43 H 4.949659 5.364128 7.153279 5.830693 3.498204 44 H 6.419487 4.448451 4.798541 7.183224 6.978361 45 H 6.339648 6.867119 8.570012 6.883389 4.849152 46 H 4.546971 5.148488 6.111427 4.615964 3.709013 47 H 8.285556 8.718991 10.374764 8.627703 6.868253 48 H 7.027572 7.463017 8.476432 6.967883 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439883 4.090427 6.840404 4.147327 4.709927 22 C 6.648545 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602939 4.080653 7.279572 5.198218 4.728673 26 C 9.106653 9.076558 2.508199 10.473420 10.449419 27 C 8.053491 7.460818 2.478564 9.350565 8.835528 28 C 10.293009 10.057128 3.777475 11.649529 11.440029 29 C 9.369786 8.619517 3.758544 10.646595 9.979891 30 C 10.414191 9.856197 4.267153 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612851 5.446800 5.718615 34 H 2.909150 4.161201 4.713767 4.189098 5.155995 35 H 4.550839 3.809538 4.075210 5.572526 4.968489 36 H 3.362116 2.986565 5.339828 4.148934 3.837227 37 H 4.552747 4.616868 4.323525 5.521843 5.572828 38 H 3.982393 2.866161 4.858449 5.029614 4.178624 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348065 4.591096 7.109987 3.980707 5.090004 43 H 7.567354 8.279026 2.219691 8.921959 9.548457 44 H 5.483705 4.605621 7.994940 5.958423 5.139999 45 H 9.245812 9.484220 2.740926 10.618050 10.833726 46 H 7.274660 6.488056 2.666037 8.525531 7.850902 47 H 11.234364 11.094294 4.655296 12.600714 12.476572 48 H 9.697084 8.688945 4.628184 10.915314 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854057 0.000000 23 C 4.711889 8.835111 0.000000 24 C 7.860316 2.536344 9.745382 0.000000 25 C 2.089828 7.649765 5.229724 8.000341 0.000000 26 C 8.956501 3.029918 11.059130 1.403616 9.169653 27 C 7.983314 3.768198 9.669928 1.403621 7.768656 28 C 10.003554 4.411548 12.148269 2.425143 10.004882 29 C 9.139190 4.951281 10.892459 2.426007 8.733151 30 C 10.088750 5.212541 12.075890 2.799651 9.809021 31 C 11.324104 6.617391 13.335236 4.228203 10.894895 32 H 4.797866 4.233764 4.857157 5.688929 5.924618 33 H 3.247279 3.775306 6.101355 4.631395 3.889952 34 H 2.645771 4.497638 5.139727 5.981862 4.132604 35 H 6.304822 4.871554 5.719306 4.864148 6.452134 36 H 5.961837 5.803182 4.322916 6.375285 6.415500 37 H 6.876191 4.697748 5.948896 5.370384 7.496883 38 H 3.671091 5.579701 5.075965 5.536588 3.129196 39 H 4.554376 7.206549 3.375023 7.309999 4.103266 40 H 4.637720 8.530784 2.164090 9.965474 5.932831 41 H 5.519935 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922615 4.803412 8.247898 3.149725 43 H 7.584467 1.081201 9.808005 2.945851 8.443437 44 H 3.135173 8.478643 5.778307 8.578917 1.081216 45 H 9.135469 2.738619 11.322615 2.164558 9.573108 46 H 7.325278 4.029014 8.748691 2.148149 7.001408 47 H 10.886415 5.076621 13.148530 3.409852 10.947206 48 H 9.441518 5.892843 11.027410 3.411071 8.806644 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386296 33 H 5.731921 4.911296 6.825857 6.150556 7.008403 34 H 7.024895 6.428263 8.244730 7.741139 8.563310 35 H 6.187811 4.660837 7.125684 5.841473 6.979790 36 H 7.661141 6.340364 8.715519 7.574400 8.680369 37 H 6.510374 5.573778 7.606897 6.818041 7.743760 38 H 6.874915 5.163941 7.722075 6.239969 7.448565 39 H 8.704085 6.881616 9.575456 7.946368 9.241525 40 H 11.150008 10.190681 12.375516 11.514755 12.545688 41 H 11.133076 9.363955 12.047910 10.426410 11.729340 42 H 9.279427 8.531276 10.408409 9.745094 10.622673 43 H 2.927563 4.311148 4.259441 5.312241 5.292622 44 H 9.750904 8.196877 10.477848 9.042883 10.156022 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323280 3.300970 0.000000 34 H 9.926260 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289577 4.727718 0.000000 36 H 9.955278 2.501188 4.743114 4.520029 1.775663 37 H 9.049620 2.483865 4.905996 4.855766 1.774300 38 H 8.613759 4.033237 2.566723 3.473949 3.486974 39 H 10.381275 4.310388 4.507693 4.621278 3.491032 40 H 13.895336 4.521077 6.125989 4.662507 6.452578 41 H 12.859453 5.808583 6.569947 6.159442 5.525947 42 H 11.905848 4.726934 3.641036 2.544233 6.711958 43 H 6.626645 5.172323 4.590775 5.263127 5.934273 44 H 11.147573 6.857714 4.779915 5.184220 7.047456 45 H 4.583082 6.842644 5.943552 7.047785 6.647649 46 H 4.597639 5.563060 4.413136 5.916019 3.817509 47 H 2.673705 8.957232 7.720753 9.090659 8.141801 48 H 2.673388 8.041608 6.637230 8.267304 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133984 4.672330 2.394605 0.000000 40 H 4.961060 6.180682 6.006822 4.954207 0.000000 41 H 4.505249 6.274431 4.731557 2.501089 4.303193 42 H 6.195796 7.016106 4.496695 5.224834 4.234364 43 H 6.849191 5.674891 6.556676 8.261248 9.376092 44 H 7.091686 8.242646 3.647940 4.459924 6.724306 45 H 7.970145 6.712341 7.409604 9.223246 11.207167 46 H 5.513704 4.974401 4.243016 5.854088 9.416323 47 H 9.700423 8.515524 8.757602 10.637846 13.290397 48 H 7.821901 7.237611 6.324906 7.910473 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989734 0.000000 43 H 10.432979 7.587238 0.000000 44 H 5.409184 4.166874 9.274836 0.000000 45 H 11.589705 9.337904 2.281233 10.236724 0.000000 46 H 8.334675 7.935864 4.777591 7.401111 4.298879 47 H 13.105065 11.246683 4.716162 11.429332 2.459447 48 H 10.351897 10.136506 6.332083 8.996056 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698825175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156239514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3129 593. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001755 -0.000001450 2 9 0.000000807 -0.000001174 0.000000960 3 9 -0.000000770 0.000000870 0.000002669 4 8 -0.000000596 0.000000818 0.000000532 5 7 0.000000218 -0.000000476 0.000002315 6 7 0.000000109 -0.000000149 -0.000001415 7 7 -0.000000101 0.000000076 0.000002732 8 7 0.000000219 -0.000000438 0.000004137 9 7 -0.000000772 0.000001256 -0.000003433 10 6 -0.000000113 -0.000000058 0.000000647 11 6 0.000000084 -0.000000095 -0.000000599 12 6 0.000000487 -0.000000674 0.000001214 13 6 -0.000000332 0.000000241 0.000001080 14 6 -0.000000375 0.000000512 -0.000001286 15 6 0.000000494 -0.000000676 -0.000001099 16 6 0.000000340 -0.000000382 0.000001301 17 6 -0.000000743 0.000001100 0.000001635 18 6 0.000000450 -0.000000743 -0.000001816 19 6 0.000000159 -0.000000178 0.000001931 20 6 -0.000000958 0.000001349 0.000001984 21 6 0.000000791 -0.000001046 0.000003199 22 6 0.000001163 -0.000001588 -0.000001851 23 6 -0.000000498 0.000000712 0.000002188 24 6 0.000000267 -0.000000297 -0.000002188 25 6 -0.000000224 0.000000177 0.000003708 26 6 0.000000743 -0.000000752 -0.000002771 27 6 -0.000000356 0.000000644 -0.000002083 28 6 0.000000307 -0.000000304 -0.000003249 29 6 -0.000000466 0.000000932 -0.000002119 30 6 -0.000000189 0.000000560 -0.000002920 31 6 -0.000000941 0.000000773 -0.000002955 32 1 0.000000561 -0.000000724 -0.000000591 33 1 0.000000527 -0.000000780 0.000000891 34 1 0.000000946 -0.000001345 0.000001071 35 1 -0.000000737 0.000001073 -0.000001314 36 1 -0.000000560 0.000000840 -0.000000877 37 1 -0.000000215 0.000000361 -0.000002088 38 1 -0.000000529 0.000000841 0.000001251 39 1 -0.000001181 0.000001595 0.000001359 40 1 0.000000440 -0.000000688 0.000002010 41 1 -0.000001488 0.000002008 0.000002251 42 1 0.000001026 -0.000001464 0.000003064 43 1 0.000001558 -0.000002086 -0.000002218 44 1 -0.000000587 0.000000736 0.000004210 45 1 0.000001047 -0.000001407 -0.000003018 46 1 -0.000000647 0.000000907 -0.000001448 47 1 0.000000539 -0.000000716 -0.000003565 48 1 -0.000001177 0.000001615 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001464 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 0.000000055 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= 2.32D-11 DEPred=-8.37D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00245 0.00355 0.00387 0.00640 Eigenvalues --- 0.00700 0.01023 0.01233 0.01458 0.01539 Eigenvalues --- 0.01819 0.01888 0.01930 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02167 0.02172 0.02177 Eigenvalues --- 0.02186 0.02197 0.02207 0.02219 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02439 Eigenvalues --- 0.02481 0.02510 0.02737 0.03021 0.04059 Eigenvalues --- 0.04903 0.05111 0.05413 0.05621 0.05647 Eigenvalues --- 0.05680 0.05906 0.06245 0.06709 0.06850 Eigenvalues --- 0.07883 0.08514 0.08632 0.09181 0.12644 Eigenvalues --- 0.14274 0.15001 0.15582 0.15959 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16015 Eigenvalues --- 0.16063 0.16110 0.16239 0.16348 0.17228 Eigenvalues --- 0.17817 0.19967 0.20572 0.21770 0.22068 Eigenvalues --- 0.22541 0.22751 0.23179 0.23976 0.24180 Eigenvalues --- 0.24453 0.24670 0.24950 0.25003 0.25138 Eigenvalues --- 0.25276 0.25783 0.25892 0.26487 0.27404 Eigenvalues --- 0.28032 0.28711 0.30592 0.31952 0.32102 Eigenvalues --- 0.32998 0.33606 0.34230 0.34452 0.34456 Eigenvalues --- 0.34589 0.34672 0.34889 0.35239 0.35341 Eigenvalues --- 0.35363 0.35403 0.35467 0.35548 0.35558 Eigenvalues --- 0.35682 0.35916 0.35968 0.36166 0.36262 Eigenvalues --- 0.37199 0.40826 0.41640 0.42338 0.42880 Eigenvalues --- 0.43230 0.44608 0.45047 0.45531 0.46051 Eigenvalues --- 0.46545 0.46740 0.47299 0.47445 0.47735 Eigenvalues --- 0.49028 0.49179 0.49677 0.50025 0.52175 Eigenvalues --- 0.53018 0.53799 0.55371 0.56484 0.61282 Eigenvalues --- 0.63251 0.67055 1.26161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.00214828D-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: 0.26833 0.73167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 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-0.00260 D79 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 0.00000 0.00000 -0.00000 0.00000 -3.13631 D81 0.00083 -0.00000 -0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 0.00000 3.13573 D84 -0.00595 0.00000 0.00000 -0.00000 0.00000 -0.00595 D85 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D89 -2.96780 -0.00000 -0.00003 0.00000 -0.00003 -2.96783 D90 0.17582 -0.00000 -0.00003 0.00000 -0.00003 0.17580 D91 0.18834 -0.00000 -0.00003 0.00000 -0.00003 0.18831 D92 -2.95122 -0.00000 -0.00003 0.00000 -0.00003 -2.95125 D93 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 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 0.000017 0.000004 NO Predicted change in Energy=-1.514434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632812 2.627171 2 9 0 -3.562658 -1.018499 1.751307 3 9 0 -6.953592 -0.906295 -1.480988 4 8 0 -0.769909 0.275794 -1.203418 5 7 0 -2.139037 1.986197 0.764131 6 7 0 1.556389 -1.068330 0.257607 7 7 0 -1.855450 2.696740 -0.349184 8 7 0 -3.726650 3.486157 0.631574 9 7 0 8.613799 0.927580 -1.746029 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873042 -1.582433 0.305175 12 6 0 -1.382060 0.793755 1.068251 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802263 -2.536150 -0.888741 15 6 0 0.489373 -1.405808 0.914327 16 6 0 -3.934346 -0.803634 0.467654 17 6 0 -3.417773 -0.208019 -1.772168 18 6 0 2.655990 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158682 20 6 0 -4.752315 -0.367961 -2.134249 21 6 0 -3.261192 2.458880 1.325370 22 6 0 2.411947 -1.233503 2.402316 23 6 0 -5.660320 -0.748646 -1.156138 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836331 3.584685 -0.383266 26 6 0 5.139641 -0.644967 1.221762 27 6 0 3.983046 -0.109391 -0.833013 28 6 0 6.342569 -0.258802 0.652482 29 6 0 5.180587 0.277933 -1.414149 30 6 0 6.367998 0.206183 -0.671372 31 6 0 7.605741 0.603602 -1.263666 32 1 0 -1.530980 -2.008816 1.069283 33 1 0 -0.331584 1.063813 1.198876 34 1 0 -1.765731 0.383482 2.000957 35 1 0 -0.133830 -2.135162 -1.652075 36 1 0 -1.794021 -2.674805 -1.327216 37 1 0 -0.424419 -3.511157 -0.570254 38 1 0 -0.985534 1.225427 -1.277876 39 1 0 -2.686374 0.083497 -2.517741 40 1 0 -5.988707 -1.269862 0.918417 41 1 0 -5.088742 -0.202501 -3.151997 42 1 0 -3.687319 2.036007 2.224066 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900772 4.328126 -1.165679 45 1 0 5.137253 -1.017271 2.241184 46 1 0 3.057614 -0.056110 -1.396347 47 1 0 7.264181 -0.319500 1.222278 48 1 0 5.204265 0.637645 -2.437870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545609 4.266737 6.301771 0.000000 5 N 4.998345 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058257 4.821087 7 N 5.869762 4.596697 6.344596 2.787309 1.350838 8 N 7.094584 4.644634 5.845486 4.734548 2.188142 9 N 9.345222 12.817359 15.677277 9.421955 11.092568 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593734 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834843 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884022 3.516315 5.730084 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040189 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603947 25 C 7.016559 5.125745 6.190778 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453843 7.753168 27 C 4.966851 8.027629 10.984761 4.782901 6.665003 28 C 6.077123 9.994903 13.481797 7.370041 8.774403 29 C 6.285556 9.388567 12.192012 5.954227 7.825597 30 C 6.759503 10.295006 13.392455 7.158047 8.809016 31 C 8.184048 11.681371 14.639030 8.382279 10.049092 32 H 2.797425 2.360848 6.092960 3.311170 4.052528 33 H 3.241523 3.883432 7.410397 2.565954 2.075255 34 H 3.293385 2.292777 6.379763 3.357273 2.058590 35 H 4.400749 4.958508 6.931705 2.533496 5.181169 36 H 4.822400 3.917745 5.456413 3.125727 5.120323 37 H 3.893457 4.631580 7.088359 3.855031 5.911126 38 H 5.145130 4.566478 6.340601 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780836 3.093388 5.749183 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073493 6.613413 44 H 7.958234 6.126443 6.627514 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959301 8.009177 46 H 4.893372 7.393370 10.047598 3.846728 5.986975 47 H 6.780742 10.862270 14.484372 8.413381 9.692608 48 H 7.109460 9.856519 12.292797 6.111102 8.123761 6 7 8 9 10 6 N 0.000000 7 N 5.117088 0.000000 8 N 6.985250 2.255318 0.000000 9 N 7.602977 10.709168 12.825210 0.000000 10 C 3.191226 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571973 2.419622 3.596779 10.385340 1.549793 13 C 4.631444 3.311420 4.125867 11.733500 1.531781 14 C 3.005303 5.365021 6.865245 10.069488 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152307 4.297944 12.858983 2.570162 17 C 5.440810 3.592125 4.418181 12.085073 2.544934 18 C 1.375826 5.982599 7.793725 6.859202 4.382410 19 C 6.832237 5.042152 4.744886 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434364 3.840038 21 C 6.065511 2.199277 1.324123 12.360979 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753075 23 C 7.360827 5.196047 4.986838 14.384304 4.326838 24 C 2.448988 6.709384 8.678410 5.391739 5.484822 25 C 6.430961 1.323532 1.353616 11.833124 4.039379 26 C 3.734772 7.909878 9.799267 4.832232 6.781738 27 C 2.828017 6.495882 8.632056 4.832472 5.530527 28 C 4.870193 8.771891 10.743107 3.509821 7.876743 29 C 4.212126 7.516022 9.685895 3.509862 6.824113 30 C 5.063493 8.598358 10.693822 2.592089 7.897772 31 C 6.457886 9.733018 11.845850 1.163537 9.214008 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999411 2.717555 4.209044 9.418647 2.165580 34 H 4.022873 3.298845 3.917526 11.048556 2.202772 35 H 2.764392 5.292332 7.051429 9.268778 2.819095 36 H 4.039515 5.460202 6.747546 11.021584 2.763157 37 H 3.252132 6.374536 7.830168 10.137763 3.497060 38 H 3.752387 1.945246 4.033686 9.615356 1.929747 39 H 5.199068 3.496014 4.751680 11.357902 2.709197 40 H 7.576659 5.867244 5.274362 15.005373 4.724256 41 H 7.518832 5.168708 5.456822 13.820763 4.711593 42 H 6.403152 3.227062 2.154185 12.973349 3.908267 43 H 3.358842 7.255800 8.682589 7.738165 5.766173 44 H 7.142393 2.102567 2.149676 12.020228 4.873404 45 H 4.093870 8.330773 10.071767 5.636194 7.082070 46 H 2.452311 5.728257 7.917472 5.653417 4.738594 47 H 5.836970 9.733183 11.646043 3.491064 8.862115 48 H 4.845921 7.644740 9.863912 3.491079 7.148804 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861208 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924541 5.527742 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135885 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763232 6.971323 5.365765 4.115780 28 C 7.344227 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035391 8.236763 6.632466 5.501298 30 C 7.522330 7.964605 9.362875 7.679862 6.298507 31 C 8.895492 9.287334 10.656648 8.982936 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114108 33 H 2.845083 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786090 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161763 5.049966 3.426967 5.636356 6.479508 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711552 6.238408 5.568327 43 H 4.949659 5.364124 7.153277 5.830694 3.498204 44 H 6.419487 4.448451 4.798541 7.183225 6.978361 45 H 6.339652 6.867098 8.570007 6.883406 4.849155 46 H 4.546966 5.148516 6.111436 4.615941 3.709011 47 H 8.285558 8.718976 10.374759 8.627714 6.868255 48 H 7.027568 7.463038 8.476439 6.967865 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090429 6.840402 4.147329 4.709930 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602939 4.080653 7.279570 5.198217 4.728673 26 C 9.106651 9.076556 2.508199 10.473418 10.449417 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057126 3.777475 11.649527 11.440028 29 C 9.369790 8.619520 3.758545 10.646598 9.979893 30 C 10.414192 9.856197 4.267154 11.731563 11.230806 31 C 11.753782 11.065042 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989173 4.830323 33 H 4.123340 4.468693 3.612849 5.446800 5.718615 34 H 2.909150 4.161201 4.713767 4.189097 5.155994 35 H 4.550839 3.809538 4.075211 5.572526 4.968489 36 H 3.362116 2.986567 5.339829 4.148935 3.837229 37 H 4.552748 4.616869 4.323526 5.521844 5.572830 38 H 3.982393 2.866161 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414801 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591100 7.109985 3.980712 5.090009 43 H 7.567352 8.279024 2.219692 8.921958 9.548456 44 H 5.483705 4.605620 7.994939 5.958422 5.139997 45 H 9.245807 9.484216 2.740927 10.618047 10.833724 46 H 7.274668 6.488062 2.666037 8.525537 7.850907 47 H 11.234360 11.094290 4.655296 12.600711 12.476569 48 H 9.697090 8.688949 4.628185 10.915319 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860315 2.536345 9.745382 0.000000 25 C 2.089828 7.649760 5.229723 8.000341 0.000000 26 C 8.956484 3.029917 11.059128 1.403617 9.169635 27 C 7.983334 3.768200 9.669931 1.403621 7.768679 28 C 10.003540 4.411548 12.148268 2.425143 10.004868 29 C 9.139208 4.951284 10.892461 2.426007 8.733173 30 C 10.088752 5.212542 12.075890 2.799651 9.809024 31 C 11.324107 6.617392 13.335236 4.228203 10.894900 32 H 4.797867 4.233764 4.857158 5.688928 5.924618 33 H 3.247278 3.775301 6.101355 4.631395 3.889952 34 H 2.645771 4.497635 5.139727 5.981863 4.132603 35 H 6.304824 4.871556 5.719307 4.864148 6.452135 36 H 5.961839 5.803183 4.322918 6.375285 6.415502 37 H 6.876192 4.697750 5.948898 5.370383 7.496884 38 H 3.671092 5.579698 5.075965 5.536588 3.129197 39 H 4.554379 7.206548 3.375023 7.309999 4.103266 40 H 4.637722 8.530784 2.164090 9.965474 5.932831 41 H 5.519937 9.390085 2.146725 9.746123 5.204038 42 H 1.080769 6.922609 4.803416 8.247897 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443432 44 H 3.135173 8.478638 5.778306 8.578917 1.081216 45 H 9.135438 2.738615 11.322612 2.164559 9.573076 46 H 7.325314 4.029017 8.748696 2.148149 7.001451 47 H 10.886391 5.076619 13.148527 3.409852 10.947181 48 H 9.441549 5.892846 11.027414 3.411071 8.806681 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731907 4.911315 6.825847 6.150572 7.008406 34 H 7.024885 6.428277 8.244722 7.741151 8.563312 35 H 6.187820 4.660824 7.125691 5.841462 6.979788 36 H 7.661149 6.340354 8.715525 7.574390 8.680367 37 H 6.510387 5.573760 7.606907 6.818025 7.743757 38 H 6.874906 5.163954 7.722066 6.239981 7.448565 39 H 8.704083 6.881619 9.575453 7.946370 9.241525 40 H 11.150006 10.190685 12.375514 11.514759 12.545688 41 H 11.133075 9.363957 12.047909 10.426411 11.729340 42 H 9.279411 8.531293 10.408395 9.745111 10.622675 43 H 2.927560 4.311153 4.259440 5.312245 5.292624 44 H 9.750886 8.196900 10.477833 9.042907 10.156026 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323283 3.300969 0.000000 34 H 9.926263 2.578025 1.778472 0.000000 35 H 8.219043 3.061663 4.289578 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520028 1.775663 37 H 9.049616 2.483865 4.905996 4.855765 1.774300 38 H 8.613760 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621278 3.491032 40 H 13.895337 4.521078 6.125989 4.662507 6.452578 41 H 12.859452 5.808585 6.569947 6.159442 5.525947 42 H 11.905850 4.726936 3.641034 2.544233 6.711960 43 H 6.626647 5.172323 4.590770 5.263124 5.934275 44 H 11.147579 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943526 7.047766 6.647667 46 H 4.597639 5.563056 4.413171 5.916043 3.817483 47 H 2.673705 8.957234 7.720735 9.090645 8.141812 48 H 2.673388 8.041605 6.637256 8.267323 6.066399 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672331 2.394604 0.000000 40 H 4.961061 6.180683 6.006822 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195800 7.016108 4.496697 5.224837 4.234368 43 H 6.849192 5.674893 6.556673 8.261246 9.376091 44 H 7.091688 8.242647 3.647941 4.459924 6.724304 45 H 7.970161 6.712366 7.409588 9.223243 11.207163 46 H 5.513684 4.974368 4.243043 5.854094 9.416329 47 H 9.700433 8.515540 8.757589 10.637843 13.290393 48 H 7.821885 7.237585 6.324925 7.910477 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587230 0.000000 44 H 5.409183 4.166874 9.274830 0.000000 45 H 11.589704 9.337873 2.281223 10.236691 0.000000 46 H 8.334678 7.935897 4.777597 7.401156 4.298879 47 H 13.105063 11.246659 4.716158 11.429306 2.459446 48 H 10.351899 10.136535 6.332088 8.996097 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698350731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155765212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1363 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 720. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001249 -0.000001726 -0.000001452 2 9 0.000000842 -0.000001201 0.000001018 3 9 -0.000000651 0.000000881 0.000002705 4 8 -0.000000589 0.000000771 0.000000526 5 7 0.000000385 -0.000000589 0.000002374 6 7 0.000000193 -0.000000161 -0.000001445 7 7 -0.000000130 0.000000207 0.000002589 8 7 0.000000321 -0.000000500 0.000004033 9 7 -0.000000754 0.000001255 -0.000003430 10 6 0.000000029 -0.000000011 0.000000601 11 6 0.000000144 -0.000000199 -0.000000567 12 6 0.000000493 -0.000000724 0.000001203 13 6 -0.000000185 0.000000273 0.000001138 14 6 -0.000000369 0.000000551 -0.000001279 15 6 0.000000418 -0.000000642 -0.000001058 16 6 0.000000175 -0.000000399 0.000001379 17 6 -0.000000865 0.000001113 0.000001458 18 6 0.000000492 -0.000000684 -0.000001862 19 6 0.000000127 -0.000000168 0.000001855 20 6 -0.000001000 0.000001327 0.000002057 21 6 0.000000536 -0.000000871 0.000003202 22 6 0.000001176 -0.000001586 -0.000001881 23 6 -0.000000530 0.000000699 0.000002143 24 6 0.000000258 -0.000000291 -0.000002205 25 6 -0.000000297 0.000000217 0.000003800 26 6 0.000000600 -0.000000771 -0.000002786 27 6 -0.000000399 0.000000583 -0.000001932 28 6 0.000000343 -0.000000382 -0.000003108 29 6 -0.000000638 0.000000979 -0.000002208 30 6 -0.000000254 0.000000519 -0.000002859 31 6 -0.000000716 0.000000857 -0.000003084 32 1 0.000000523 -0.000000734 -0.000000593 33 1 0.000000548 -0.000000788 0.000000885 34 1 0.000000937 -0.000001361 0.000001117 35 1 -0.000000737 0.000001075 -0.000001320 36 1 -0.000000584 0.000000846 -0.000000885 37 1 -0.000000220 0.000000368 -0.000002076 38 1 -0.000000580 0.000000835 0.000001293 39 1 -0.000001152 0.000001608 0.000001357 40 1 0.000000455 -0.000000686 0.000001997 41 1 -0.000001465 0.000002004 0.000002283 42 1 0.000001035 -0.000001519 0.000003090 43 1 0.000001545 -0.000002105 -0.000002227 44 1 -0.000000562 0.000000708 0.000004225 45 1 0.000001063 -0.000001432 -0.000003061 46 1 -0.000000642 0.000000944 -0.000001429 47 1 0.000000579 -0.000000741 -0.000003597 48 1 -0.000001147 0.000001650 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 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= -3.64D-12 DEPred=-1.51D-11 R= 2.40D-01 Trust test= 2.40D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00129 0.00244 0.00341 0.00370 0.00640 Eigenvalues --- 0.00700 0.01025 0.01229 0.01453 0.01536 Eigenvalues --- 0.01816 0.01894 0.01928 0.02048 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02171 0.02174 Eigenvalues --- 0.02185 0.02197 0.02207 0.02216 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02435 Eigenvalues --- 0.02486 0.02510 0.02731 0.03028 0.04055 Eigenvalues --- 0.04892 0.05112 0.05403 0.05616 0.05648 Eigenvalues --- 0.05680 0.05911 0.06242 0.06704 0.06837 Eigenvalues --- 0.07882 0.08474 0.08649 0.09167 0.12642 Eigenvalues --- 0.14040 0.14936 0.15538 0.15962 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16066 0.16113 0.16227 0.16343 0.17244 Eigenvalues --- 0.17788 0.19974 0.20581 0.21753 0.22054 Eigenvalues --- 0.22528 0.22732 0.23127 0.23955 0.24167 Eigenvalues --- 0.24409 0.24677 0.24945 0.25003 0.25133 Eigenvalues --- 0.25274 0.25763 0.25864 0.26446 0.27369 Eigenvalues --- 0.28005 0.28722 0.30581 0.31881 0.32027 Eigenvalues --- 0.32953 0.33622 0.34245 0.34445 0.34453 Eigenvalues --- 0.34568 0.34666 0.34897 0.35241 0.35336 Eigenvalues --- 0.35364 0.35372 0.35457 0.35548 0.35552 Eigenvalues --- 0.35676 0.35912 0.35954 0.36142 0.36259 Eigenvalues --- 0.37184 0.40896 0.41674 0.42320 0.42653 Eigenvalues --- 0.43232 0.44488 0.44996 0.45457 0.45858 Eigenvalues --- 0.46529 0.46585 0.47151 0.47433 0.47707 Eigenvalues --- 0.48592 0.49170 0.49684 0.49834 0.52169 Eigenvalues --- 0.52996 0.53798 0.55237 0.56457 0.61124 Eigenvalues --- 0.63244 0.66991 1.26175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.18680494D-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= 1.29381512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.871532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627171 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953596 -0.906294 -1.480977 4 8 0 -0.769910 0.275784 -1.203425 5 7 0 -2.139030 1.986199 0.764120 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855441 2.696735 -0.349199 8 7 0 -3.726638 3.486164 0.631560 9 7 0 8.613793 0.927602 -1.746020 10 6 0 -1.497873 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305178 12 6 0 -1.382056 0.793755 1.068244 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888735 15 6 0 0.489371 -1.405812 0.914328 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208027 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974166 0.158690 20 6 0 -4.752318 -0.367967 -2.134245 21 6 0 -3.261182 2.458888 1.325359 22 6 0 2.411947 -1.233511 2.402316 23 6 0 -5.660323 -0.748647 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836320 3.584684 -0.383283 26 6 0 5.139643 -0.644993 1.221754 27 6 0 3.983038 -0.109360 -0.833001 28 6 0 6.342570 -0.258823 0.652476 29 6 0 5.180579 0.277970 -1.414135 30 6 0 6.367993 0.206194 -0.671367 31 6 0 7.605736 0.603619 -1.263659 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331579 1.063812 1.198867 34 1 0 -1.765726 0.383487 2.000952 35 1 0 -0.133833 -2.135174 -1.652071 36 1 0 -1.794025 -2.674812 -1.327211 37 1 0 -0.424425 -3.511165 -0.570245 38 1 0 -0.985531 1.225417 -1.277885 39 1 0 -2.686378 0.083484 -2.517742 40 1 0 -5.988707 -1.269853 0.918427 41 1 0 -5.088747 -0.202511 -3.151993 42 1 0 -3.687309 2.036020 2.224058 43 1 0 3.095249 -1.209148 3.239873 44 1 0 -2.900760 4.328122 -1.165699 45 1 0 5.137258 -1.017323 2.241167 46 1 0 3.057603 -0.056059 -1.396328 47 1 0 7.264185 -0.319541 1.222265 48 1 0 5.204253 0.637706 -2.437848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998351 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821081 7 N 5.869768 4.596698 6.344598 2.787308 1.350838 8 N 7.094591 4.644637 5.845490 4.734548 2.188142 9 N 9.345221 12.817352 15.677277 9.421951 11.092549 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110098 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884029 3.516318 5.730087 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079829 6.603937 25 C 7.016566 5.125747 6.190782 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753172 27 C 4.966850 8.027620 10.984759 4.782893 6.664974 28 C 6.077123 9.994901 13.481797 7.370044 8.774401 29 C 6.285554 9.388558 12.192011 5.954218 7.825568 30 C 6.759502 10.295000 13.392454 7.158044 8.809000 31 C 8.184047 11.681364 14.639030 8.382276 10.049073 32 H 2.797424 2.360847 6.092958 3.311170 4.052529 33 H 3.241531 3.883432 7.410397 2.565955 2.075255 34 H 3.293390 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958510 6.931709 2.533495 5.181168 36 H 4.822398 3.917748 5.456415 3.125724 5.120323 37 H 3.893452 4.631580 7.088360 3.855030 5.911125 38 H 5.145136 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044373 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780843 3.093391 5.749185 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073497 6.613415 44 H 7.958241 6.126446 6.627518 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959309 8.009193 46 H 4.893371 7.393358 10.047595 3.846712 5.986931 47 H 6.780742 10.862270 14.484374 8.413386 9.692615 48 H 7.109459 9.856507 12.292795 6.111089 8.123720 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709146 12.825185 0.000000 10 C 3.191223 2.945104 4.383107 10.308139 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385326 1.549793 13 C 4.631442 3.311421 4.125869 11.733496 1.531781 14 C 3.005306 5.365020 6.865246 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529194 16 C 5.501121 4.152308 4.297947 12.858978 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042154 4.744889 14.146691 3.860733 20 C 6.783158 4.579376 4.853454 13.434365 3.840038 21 C 6.065504 2.199277 1.324123 12.360956 3.507293 22 C 2.314959 6.420925 7.943118 7.768011 4.753077 23 C 7.360826 5.196048 4.986842 14.384303 4.326838 24 C 2.448988 6.709374 8.678400 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833099 4.039379 26 C 3.734770 7.909883 9.799271 4.832232 6.781740 27 C 2.828019 6.495851 8.632023 4.832472 5.530518 28 C 4.870192 8.771891 10.743105 3.509821 7.876743 29 C 4.212127 7.515989 9.685860 3.509862 6.824104 30 C 5.063493 8.598341 10.693802 2.592089 7.897767 31 C 6.457886 9.732998 11.845826 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999403 2.717555 4.209044 9.418630 2.165580 34 H 4.022867 3.298845 3.917527 11.048542 2.202772 35 H 2.764394 5.292330 7.051429 9.268786 2.819095 36 H 4.039516 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137775 3.497060 38 H 3.752383 1.945245 4.033685 9.615346 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867246 5.274366 15.005369 4.724257 41 H 7.518833 5.168709 5.456825 13.820764 4.711593 42 H 6.403145 3.227062 2.154185 12.973327 3.908267 43 H 3.358842 7.255804 8.682591 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020201 4.873404 45 H 4.093866 8.330791 10.071786 5.636194 7.082074 46 H 2.452315 5.728208 7.917424 5.653417 4.738579 47 H 5.836968 9.733191 11.646051 3.491063 8.862117 48 H 4.845923 7.644693 9.863862 3.491079 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527734 6.982609 5.318038 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763209 6.971317 5.365779 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562278 7.035368 8.236757 6.632480 5.501299 30 C 7.522331 7.964592 9.362872 7.679867 6.298507 31 C 8.895493 9.287320 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161762 5.049966 3.426967 5.636358 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711554 6.238410 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339649 6.867111 8.570010 6.883393 4.849152 46 H 4.546970 5.148482 6.111426 4.615965 3.709013 47 H 8.285557 8.718981 10.374761 8.627708 6.868254 48 H 7.027571 7.463008 8.476430 6.967885 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090431 6.840397 4.147332 4.709932 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602942 4.080655 7.279566 5.198220 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053489 7.460818 2.478564 9.350564 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619517 3.758545 10.646593 9.979891 30 C 10.414188 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065041 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161200 4.713762 4.189097 5.155994 35 H 4.550841 3.809541 4.075212 5.572529 4.968493 36 H 3.362119 2.986567 5.339830 4.148938 3.837230 37 H 4.552749 4.616870 4.323528 5.521845 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591101 7.109980 3.980715 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483707 4.605622 7.994935 5.958425 5.140000 45 H 9.245809 9.484219 2.740926 10.618048 10.833726 46 H 7.274658 6.488057 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697081 8.688945 4.628184 10.915312 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860305 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229727 8.000330 0.000000 26 C 8.956487 3.029918 11.059129 1.403617 9.169640 27 C 7.983304 3.768198 9.669928 1.403621 7.768645 28 C 10.003538 4.411548 12.148268 2.425143 10.004867 29 C 9.139177 4.951282 10.892458 2.426007 8.733137 30 C 10.088734 5.212541 12.075889 2.799651 9.809005 31 C 11.324086 6.617391 13.335235 4.228203 10.894877 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631386 3.889952 34 H 2.645771 4.497635 5.139726 5.981855 4.132604 35 H 6.304824 4.871555 5.719310 4.864151 6.452134 36 H 5.961841 5.803182 4.322920 6.375287 6.415502 37 H 6.876193 4.697748 5.948898 5.370388 7.496884 38 H 3.671092 5.579701 5.075966 5.536584 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637725 8.530782 2.164090 9.965471 5.932834 41 H 5.519939 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922610 4.803418 8.247887 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778309 8.578907 1.081216 45 H 9.135455 2.738618 11.322613 2.164558 9.573095 46 H 7.325270 4.029014 8.748692 2.148149 7.001400 47 H 10.886397 5.076620 13.148528 3.409852 10.947189 48 H 9.441505 5.892844 11.027410 3.411071 8.806630 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731911 4.911287 6.825845 6.150545 7.008391 34 H 7.024887 6.428256 8.244720 7.741130 8.563300 35 H 6.187815 4.660839 7.125688 5.841476 6.979794 36 H 7.661144 6.340366 8.715523 7.574402 8.680373 37 H 6.510380 5.573782 7.606905 6.818046 7.743767 38 H 6.874910 5.163936 7.722068 6.239962 7.448557 39 H 8.704086 6.881616 9.575456 7.946369 9.241525 40 H 11.150005 10.190679 12.375512 11.514753 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279413 8.531265 10.408393 9.745081 10.622657 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750891 8.196866 10.477832 9.042869 10.156005 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323267 3.300970 0.000000 34 H 9.926250 2.578026 1.778472 0.000000 35 H 8.219049 3.061663 4.289576 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775663 37 H 9.049627 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566723 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621277 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452580 41 H 12.859453 5.808583 6.569947 6.159441 5.525951 42 H 11.905830 4.726938 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590773 5.263125 5.934274 44 H 11.147554 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842645 5.943542 7.047777 6.647653 46 H 4.597639 5.563060 4.413128 5.916014 3.817511 47 H 2.673705 8.957233 7.720741 9.090648 8.141805 48 H 2.673388 8.041608 6.637220 8.267295 6.066421 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961064 6.180684 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016110 4.496697 5.224837 4.234371 43 H 6.849191 5.674891 6.556677 8.261249 9.376089 44 H 7.091687 8.242646 3.647939 4.459925 6.724308 45 H 7.970149 6.712347 7.409599 9.223246 11.207163 46 H 5.513705 4.974403 4.243012 5.854089 9.416322 47 H 9.700427 8.515531 8.757594 10.637846 13.290393 48 H 7.821904 7.237616 6.324899 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409186 4.166874 9.274834 0.000000 45 H 11.589706 9.337889 2.281231 10.236711 0.000000 46 H 8.334677 7.935857 4.777592 7.401103 4.298879 47 H 13.105066 11.246665 4.716160 11.429315 2.459447 48 H 10.351899 10.136494 6.332083 8.996042 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700208730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157623220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001260 -0.000001744 -0.000001363 2 9 0.000000822 -0.000001202 0.000001002 3 9 -0.000000706 0.000000879 0.000002682 4 8 -0.000000578 0.000000776 0.000000631 5 7 0.000000304 -0.000000495 0.000002313 6 7 0.000000131 -0.000000162 -0.000001396 7 7 -0.000000185 0.000000108 0.000002812 8 7 0.000000175 -0.000000462 0.000004145 9 7 -0.000000861 0.000001218 -0.000003389 10 6 -0.000000091 0.000000062 0.000000551 11 6 0.000000127 -0.000000211 -0.000000613 12 6 0.000000476 -0.000000652 0.000001199 13 6 -0.000000308 0.000000226 0.000001122 14 6 -0.000000384 0.000000533 -0.000001297 15 6 0.000000510 -0.000000604 -0.000001145 16 6 0.000000322 -0.000000326 0.000001243 17 6 -0.000000732 0.000001110 0.000001630 18 6 0.000000457 -0.000000726 -0.000001873 19 6 0.000000194 -0.000000191 0.000001979 20 6 -0.000000925 0.000001363 0.000001963 21 6 0.000000727 -0.000001018 0.000003132 22 6 0.000001155 -0.000001558 -0.000001906 23 6 -0.000000602 0.000000669 0.000002165 24 6 0.000000269 -0.000000295 -0.000002164 25 6 -0.000000171 0.000000235 0.000003638 26 6 0.000000619 -0.000000754 -0.000002782 27 6 -0.000000385 0.000000589 -0.000001993 28 6 0.000000296 -0.000000389 -0.000003036 29 6 -0.000000707 0.000000954 -0.000002239 30 6 -0.000000350 0.000000492 -0.000002827 31 6 -0.000000463 0.000000933 -0.000003183 32 1 0.000000572 -0.000000736 -0.000000591 33 1 0.000000552 -0.000000824 0.000000890 34 1 0.000000964 -0.000001344 0.000001082 35 1 -0.000000741 0.000001068 -0.000001310 36 1 -0.000000560 0.000000841 -0.000000878 37 1 -0.000000219 0.000000357 -0.000002084 38 1 -0.000000593 0.000000789 0.000001290 39 1 -0.000001193 0.000001612 0.000001346 40 1 0.000000429 -0.000000693 0.000001997 41 1 -0.000001487 0.000002007 0.000002258 42 1 0.000001037 -0.000001489 0.000003069 43 1 0.000001539 -0.000002114 -0.000002213 44 1 -0.000000592 0.000000743 0.000004225 45 1 0.000001072 -0.000001406 -0.000003053 46 1 -0.000000636 0.000000918 -0.000001438 47 1 0.000000596 -0.000000722 -0.000003579 48 1 -0.000001136 0.000001634 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001463 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 0.000000034 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= -1.05D-11 DEPred=-1.87D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00227 0.00357 0.00385 0.00644 Eigenvalues --- 0.00698 0.01021 0.01226 0.01457 0.01538 Eigenvalues --- 0.01816 0.01889 0.01927 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02176 Eigenvalues --- 0.02184 0.02197 0.02207 0.02219 0.02223 Eigenvalues --- 0.02244 0.02251 0.02261 0.02267 0.02444 Eigenvalues --- 0.02479 0.02511 0.02736 0.03025 0.04068 Eigenvalues --- 0.04903 0.05149 0.05413 0.05619 0.05651 Eigenvalues --- 0.05681 0.05915 0.06243 0.06708 0.06822 Eigenvalues --- 0.07881 0.08533 0.08663 0.09184 0.12674 Eigenvalues --- 0.14369 0.14962 0.15661 0.15963 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16069 0.16112 0.16259 0.16354 0.17255 Eigenvalues --- 0.17802 0.20004 0.20580 0.21791 0.22059 Eigenvalues --- 0.22545 0.22750 0.23188 0.23977 0.24182 Eigenvalues --- 0.24484 0.24686 0.24949 0.25002 0.25146 Eigenvalues --- 0.25298 0.25799 0.25889 0.26460 0.27398 Eigenvalues --- 0.28015 0.28719 0.30640 0.31961 0.32166 Eigenvalues --- 0.32990 0.33649 0.34242 0.34452 0.34457 Eigenvalues --- 0.34598 0.34672 0.34893 0.35263 0.35341 Eigenvalues --- 0.35364 0.35403 0.35466 0.35553 0.35569 Eigenvalues --- 0.35690 0.35920 0.35965 0.36161 0.36281 Eigenvalues --- 0.37245 0.41130 0.41693 0.42339 0.42638 Eigenvalues --- 0.43245 0.44620 0.45096 0.45557 0.46099 Eigenvalues --- 0.46548 0.46810 0.47286 0.47444 0.47759 Eigenvalues --- 0.49030 0.49202 0.49711 0.50095 0.52178 Eigenvalues --- 0.53072 0.53806 0.55504 0.56517 0.61272 Eigenvalues --- 0.63236 0.67210 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.29469223D-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: 0.21442 0.78558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -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 0.000014 0.000004 NO Predicted change in Energy=-9.269611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018498 1.751308 3 9 0 -6.953593 -0.906296 -1.480986 4 8 0 -0.769909 0.275793 -1.203419 5 7 0 -2.139036 1.986198 0.764129 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855448 2.696739 -0.349187 8 7 0 -3.726649 3.486158 0.631571 9 7 0 8.613799 0.927583 -1.746028 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582434 0.305176 12 6 0 -1.382060 0.793755 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888740 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934345 -0.803634 0.467655 17 6 0 -3.417773 -0.208020 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752315 -0.367962 -2.134248 21 6 0 -3.261191 2.458882 1.325367 22 6 0 2.411947 -1.233504 2.402316 23 6 0 -5.660321 -0.748647 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584685 -0.383270 26 6 0 5.139642 -0.644973 1.221760 27 6 0 3.983044 -0.109384 -0.833011 28 6 0 6.342570 -0.258807 0.652480 29 6 0 5.180586 0.277941 -1.414146 30 6 0 6.367997 0.206185 -0.671372 31 6 0 7.605740 0.603604 -1.263665 32 1 0 -1.530980 -2.008816 1.069284 33 1 0 -0.331584 1.063814 1.198875 34 1 0 -1.765730 0.383483 2.000956 35 1 0 -0.133831 -2.135164 -1.652074 36 1 0 -1.794022 -2.674806 -1.327215 37 1 0 -0.424420 -3.511158 -0.570252 38 1 0 -0.985533 1.225426 -1.277877 39 1 0 -2.686375 0.083495 -2.517741 40 1 0 -5.988707 -1.269861 0.918419 41 1 0 -5.088743 -0.202503 -3.151996 42 1 0 -3.687318 2.036010 2.224064 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900770 4.328125 -1.165684 45 1 0 5.137255 -1.017283 2.241180 46 1 0 3.057612 -0.056098 -1.396343 47 1 0 7.264182 -0.319510 1.222275 48 1 0 5.204263 0.637658 -2.437866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998346 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869763 4.596698 6.344596 2.787308 1.350838 8 N 7.094586 4.644635 5.845487 4.734548 2.188142 9 N 9.345221 12.817358 15.677277 9.421955 11.092566 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255236 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884024 3.516316 5.730085 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040190 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016561 5.125746 6.190779 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453844 7.753170 27 C 4.966851 8.027628 10.984760 4.782900 6.664997 28 C 6.077123 9.994903 13.481797 7.370042 8.774404 29 C 6.285555 9.388565 12.192012 5.954225 7.825592 30 C 6.759503 10.295005 13.392455 7.158047 8.809014 31 C 8.184047 11.681370 14.639030 8.382279 10.049089 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241524 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931706 2.533496 5.181169 36 H 4.822400 3.917746 5.456413 3.125726 5.120323 37 H 3.893456 4.631580 7.088359 3.855031 5.911125 38 H 5.145131 4.566479 6.340601 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093389 5.749183 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073494 6.613414 44 H 7.958236 6.126444 6.627514 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959303 8.009181 46 H 4.893372 7.393368 10.047598 3.846725 5.986966 47 H 6.780742 10.862271 14.484373 8.413383 9.692611 48 H 7.109460 9.856517 12.292797 6.111099 8.123753 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709164 12.825206 0.000000 10 C 3.191226 2.945104 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311420 4.125867 11.733499 1.531781 14 C 3.005304 5.365021 6.865244 10.069489 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152307 4.297945 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085073 2.544934 18 C 1.375826 5.982598 7.793725 6.859202 4.382410 19 C 6.832237 5.042153 4.744886 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360976 3.507293 22 C 2.314959 6.420922 7.943118 7.768012 4.753076 23 C 7.360827 5.196047 4.986839 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833120 4.039378 26 C 3.734772 7.909880 9.799269 4.832232 6.781739 27 C 2.828017 6.495876 8.632050 4.832472 5.530526 28 C 4.870193 8.771892 10.743108 3.509821 7.876744 29 C 4.212126 7.516016 9.685889 3.509862 6.824111 30 C 5.063493 8.598356 10.693819 2.592089 7.897772 31 C 6.457886 9.733015 11.845846 1.163537 9.214007 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999410 2.717555 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917526 11.048554 2.202772 35 H 2.764392 5.292331 7.051428 9.268779 2.819095 36 H 4.039515 5.460202 6.747545 11.021585 2.763157 37 H 3.252132 6.374535 7.830168 10.137765 3.497060 38 H 3.752386 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496014 4.751679 11.357902 2.709196 40 H 7.576659 5.867245 5.274363 15.005373 4.724257 41 H 7.518832 5.168708 5.456822 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973346 3.908267 43 H 3.358842 7.255801 8.682590 7.738165 5.766174 44 H 7.142392 2.102567 2.149676 12.020224 4.873404 45 H 4.093869 8.330777 10.071773 5.636194 7.082071 46 H 2.452312 5.728247 7.917462 5.653417 4.738591 47 H 5.836970 9.733186 11.646047 3.491064 8.862116 48 H 4.845921 7.644731 9.863903 3.491079 7.148801 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440267 4.674959 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153969 6.680277 8.288283 6.583084 4.722117 27 C 5.200665 5.763228 6.971322 5.365768 4.115780 28 C 7.344227 7.807090 9.382641 7.655736 5.970268 29 C 6.562277 7.035387 8.236762 6.632469 5.501298 30 C 7.522331 7.964603 9.362875 7.679862 6.298507 31 C 8.895492 9.287332 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711552 6.238408 5.568327 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339651 6.867102 8.570008 6.883402 4.849154 46 H 4.546967 5.148510 6.111434 4.615946 3.709011 47 H 8.285558 8.718978 10.374760 8.627712 6.868255 48 H 7.027569 7.463033 8.476437 6.967869 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840402 4.147330 4.709930 22 C 6.648544 7.243174 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602940 4.080653 7.279570 5.198218 4.728673 26 C 9.106651 9.076557 2.508199 10.473418 10.449418 27 C 8.053494 7.460820 2.478564 9.350568 8.835530 28 C 10.293007 10.057127 3.777475 11.649527 11.440028 29 C 9.369789 8.619519 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612849 5.446800 5.718615 34 H 2.909150 4.161201 4.713766 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572527 4.968490 36 H 3.362116 2.986567 5.339829 4.148935 3.837229 37 H 4.552748 4.616869 4.323526 5.521844 5.572830 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591100 7.109985 3.980713 5.090008 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483706 4.605620 7.994938 5.958423 5.139997 45 H 9.245808 9.484217 2.740926 10.618047 10.833724 46 H 7.274666 6.488061 2.666037 8.525536 7.850906 47 H 11.234360 11.094291 4.655296 12.600711 12.476570 48 H 9.697089 8.688949 4.628185 10.915318 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229724 8.000339 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169637 27 C 7.983328 3.768200 9.669930 1.403621 7.768672 28 C 10.003541 4.411548 12.148268 2.425143 10.004869 29 C 9.139203 4.951283 10.892460 2.426007 8.733166 30 C 10.088750 5.212541 12.075890 2.799651 9.809021 31 C 11.324104 6.617392 13.335236 4.228203 10.894896 32 H 4.797868 4.233764 4.857157 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631394 3.889952 34 H 2.645771 4.497636 5.139727 5.981862 4.132603 35 H 6.304824 4.871556 5.719307 4.864148 6.452134 36 H 5.961839 5.803183 4.322918 6.375285 6.415502 37 H 6.876192 4.697749 5.948898 5.370383 7.496883 38 H 3.671092 5.579698 5.075965 5.536587 3.129197 39 H 4.554378 7.206548 3.375023 7.309999 4.103265 40 H 4.637723 8.530784 2.164090 9.965474 5.932832 41 H 5.519937 9.390086 2.146725 9.746123 5.204037 42 H 1.080769 6.922610 4.803417 8.247896 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478639 5.778306 8.578915 1.081216 45 H 9.135443 2.738616 11.322613 2.164559 9.573081 46 H 7.325305 4.029016 8.748695 2.148149 7.001440 47 H 10.886394 5.076619 13.148527 3.409852 10.947184 48 H 9.441540 5.892846 11.027413 3.411071 8.806671 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731909 4.911310 6.825848 6.150568 7.008404 34 H 7.024886 6.428273 8.244723 7.741148 8.563311 35 H 6.187819 4.660827 7.125689 5.841464 6.979789 36 H 7.661147 6.340356 8.715524 7.574392 8.680368 37 H 6.510385 5.573764 7.606906 6.818029 7.743758 38 H 6.874907 5.163950 7.722067 6.239977 7.448564 39 H 8.704083 6.881618 9.575454 7.946370 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047910 10.426412 11.729340 42 H 9.279413 8.531288 10.408396 9.745106 10.622672 43 H 2.927560 4.311152 4.259440 5.312244 5.292624 44 H 9.750888 8.196893 10.477834 9.042900 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926262 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855765 1.774300 38 H 8.613759 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621278 3.491033 40 H 13.895336 4.521078 6.125989 4.662507 6.452578 41 H 12.859452 5.808584 6.569947 6.159441 5.525948 42 H 11.905848 4.726936 3.641034 2.544233 6.711960 43 H 6.626646 5.172323 4.590771 5.263125 5.934275 44 H 11.147575 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842648 5.943530 7.047769 6.647663 46 H 4.597639 5.563057 4.413162 5.916038 3.817488 47 H 2.673705 8.957234 7.720738 9.090647 8.141810 48 H 2.673388 8.041605 6.637250 8.267318 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672331 2.394605 0.000000 40 H 4.961061 6.180683 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195800 7.016108 4.496697 5.224837 4.234369 43 H 6.849192 5.674892 6.556673 8.261247 9.376091 44 H 7.091687 8.242646 3.647940 4.459923 6.724306 45 H 7.970158 6.712361 7.409591 9.223243 11.207164 46 H 5.513688 4.974375 4.243036 5.854093 9.416328 47 H 9.700432 8.515537 8.757590 10.637844 13.290394 48 H 7.821888 7.237591 6.324920 7.910476 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409182 4.166874 9.274831 0.000000 45 H 11.589704 9.337878 2.281225 10.236696 0.000000 46 H 8.334678 7.935889 4.777596 7.401144 4.298879 47 H 13.105064 11.246662 4.716159 11.429310 2.459446 48 H 10.351899 10.136527 6.332087 8.996086 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698512665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155927139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3501. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001736 -0.000001409 2 9 0.000000838 -0.000001205 0.000001023 3 9 -0.000000689 0.000000884 0.000002690 4 8 -0.000000576 0.000000761 0.000000561 5 7 0.000000286 -0.000000543 0.000002391 6 7 0.000000143 -0.000000160 -0.000001432 7 7 -0.000000159 0.000000186 0.000002652 8 7 0.000000277 -0.000000492 0.000004100 9 7 -0.000000812 0.000001234 -0.000003404 10 6 -0.000000036 0.000000032 0.000000591 11 6 0.000000156 -0.000000209 -0.000000610 12 6 0.000000499 -0.000000730 0.000001192 13 6 -0.000000223 0.000000256 0.000001136 14 6 -0.000000375 0.000000559 -0.000001279 15 6 0.000000470 -0.000000615 -0.000001106 16 6 0.000000255 -0.000000353 0.000001326 17 6 -0.000000800 0.000001112 0.000001526 18 6 0.000000482 -0.000000706 -0.000001854 19 6 0.000000110 -0.000000177 0.000001880 20 6 -0.000000973 0.000001342 0.000002003 21 6 0.000000628 -0.000000927 0.000003158 22 6 0.000001148 -0.000001578 -0.000001880 23 6 -0.000000532 0.000000679 0.000002191 24 6 0.000000267 -0.000000293 -0.000002191 25 6 -0.000000232 0.000000230 0.000003706 26 6 0.000000627 -0.000000767 -0.000002792 27 6 -0.000000381 0.000000592 -0.000001948 28 6 0.000000318 -0.000000358 -0.000003165 29 6 -0.000000595 0.000000980 -0.000002191 30 6 -0.000000278 0.000000512 -0.000002838 31 6 -0.000000671 0.000000874 -0.000003103 32 1 0.000000539 -0.000000738 -0.000000577 33 1 0.000000564 -0.000000807 0.000000887 34 1 0.000000950 -0.000001351 0.000001096 35 1 -0.000000746 0.000001068 -0.000001308 36 1 -0.000000579 0.000000840 -0.000000888 37 1 -0.000000217 0.000000354 -0.000002081 38 1 -0.000000596 0.000000811 0.000001308 39 1 -0.000001172 0.000001609 0.000001343 40 1 0.000000450 -0.000000684 0.000002000 41 1 -0.000001470 0.000002003 0.000002274 42 1 0.000001040 -0.000001507 0.000003080 43 1 0.000001542 -0.000002111 -0.000002224 44 1 -0.000000581 0.000000722 0.000004229 45 1 0.000001067 -0.000001446 -0.000003057 46 1 -0.000000657 0.000000947 -0.000001436 47 1 0.000000578 -0.000000753 -0.000003592 48 1 -0.000001152 0.000001657 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 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= 3.14D-11 DEPred=-9.27D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00258 0.00331 0.00365 0.00631 Eigenvalues --- 0.00700 0.01019 0.01213 0.01459 0.01537 Eigenvalues --- 0.01817 0.01892 0.01925 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02174 Eigenvalues --- 0.02184 0.02197 0.02207 0.02217 0.02222 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02442 Eigenvalues --- 0.02480 0.02511 0.02734 0.03033 0.04057 Eigenvalues --- 0.04900 0.05119 0.05399 0.05615 0.05650 Eigenvalues --- 0.05681 0.05919 0.06234 0.06701 0.06840 Eigenvalues --- 0.07880 0.08497 0.08667 0.09169 0.12588 Eigenvalues --- 0.13912 0.14931 0.15547 0.15961 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16067 0.16110 0.16228 0.16351 0.17244 Eigenvalues --- 0.17773 0.20013 0.20585 0.21686 0.22047 Eigenvalues --- 0.22514 0.22740 0.23096 0.23934 0.24168 Eigenvalues --- 0.24422 0.24671 0.24944 0.25002 0.25147 Eigenvalues --- 0.25287 0.25778 0.25861 0.26441 0.27369 Eigenvalues --- 0.28040 0.28712 0.30640 0.31905 0.32064 Eigenvalues --- 0.32925 0.33648 0.34240 0.34445 0.34453 Eigenvalues --- 0.34580 0.34668 0.34902 0.35226 0.35338 Eigenvalues --- 0.35363 0.35376 0.35461 0.35552 0.35561 Eigenvalues --- 0.35685 0.35913 0.35956 0.36136 0.36255 Eigenvalues --- 0.37253 0.40740 0.41647 0.42316 0.42562 Eigenvalues --- 0.43244 0.44453 0.44997 0.45501 0.45990 Eigenvalues --- 0.46529 0.46578 0.47157 0.47432 0.47700 Eigenvalues --- 0.48634 0.49170 0.49710 0.49819 0.52175 Eigenvalues --- 0.52998 0.53790 0.55197 0.56462 0.61159 Eigenvalues --- 0.63223 0.66941 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.80069478D-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= 1.40950389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 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0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00004 0.00004 -2.96779 D90 0.17580 0.00000 0.00000 0.00004 0.00004 0.17584 D91 0.18832 0.00000 0.00000 0.00004 0.00004 0.18836 D92 -2.95124 0.00000 0.00000 0.00004 0.00004 -2.95120 D93 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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=-6.335540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632827 2.627172 2 9 0 -3.562654 -1.018483 1.751316 3 9 0 -6.953599 -0.906293 -1.480967 4 8 0 -0.769911 0.275774 -1.203431 5 7 0 -2.139022 1.986199 0.764110 6 7 0 1.556385 -1.068334 0.257610 7 7 0 -1.855434 2.696731 -0.349212 8 7 0 -3.726626 3.486169 0.631547 9 7 0 8.613788 0.927622 -1.746011 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305179 12 6 0 -1.382051 0.793755 1.068236 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802270 -2.536165 -0.888731 15 6 0 0.489370 -1.405816 0.914329 16 6 0 -3.934345 -0.803628 0.467663 17 6 0 -3.417778 -0.208034 -1.772167 18 6 0 2.655986 -0.964112 1.077922 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752322 -0.367974 -2.134241 21 6 0 -3.261172 2.458894 1.325349 22 6 0 2.411947 -1.233517 2.402316 23 6 0 -5.660325 -0.748647 -1.156123 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836310 3.584683 -0.383298 26 6 0 5.139644 -0.645018 1.221747 27 6 0 3.983031 -0.109331 -0.832990 28 6 0 6.342571 -0.258842 0.652471 29 6 0 5.180571 0.278004 -1.414121 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605731 0.603634 -1.263652 32 1 0 -1.530985 -2.008816 1.069290 33 1 0 -0.331573 1.063810 1.198856 34 1 0 -1.765720 0.383492 2.000948 35 1 0 -0.133835 -2.135186 -1.652067 36 1 0 -1.794028 -2.674819 -1.327206 37 1 0 -0.424430 -3.511172 -0.570237 38 1 0 -0.985529 1.225408 -1.277894 39 1 0 -2.686381 0.083472 -2.517744 40 1 0 -5.988707 -1.269843 0.918438 41 1 0 -5.088752 -0.202522 -3.151990 42 1 0 -3.687298 2.036031 2.224050 43 1 0 3.095249 -1.209154 3.239872 44 1 0 -2.900749 4.328118 -1.165717 45 1 0 5.137263 -1.017372 2.241151 46 1 0 3.057594 -0.056012 -1.396310 47 1 0 7.264188 -0.319580 1.222253 48 1 0 5.204241 0.637763 -2.437826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998357 3.468345 6.048722 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821074 7 N 5.869774 4.596698 6.344600 2.787308 1.350838 8 N 7.094596 4.644637 5.845493 4.734548 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092530 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814250 12 C 3.593745 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638699 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516318 5.730089 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623853 11.078868 5.079829 6.603928 25 C 7.016572 5.125747 6.190785 3.986415 2.087559 26 C 4.702747 8.726391 12.394332 6.453851 7.753175 27 C 4.966849 8.027612 10.984758 4.782885 6.664947 28 C 6.077123 9.994898 13.481798 7.370046 8.774400 29 C 6.285553 9.388549 12.192010 5.954211 7.825539 30 C 6.759501 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681357 14.639030 8.382273 10.049056 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241538 3.883432 7.410398 2.565955 2.075255 34 H 3.293394 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958512 6.931712 2.533495 5.181168 36 H 4.822396 3.917752 5.456418 3.125722 5.120324 37 H 3.893447 4.631582 7.088362 3.855030 5.911126 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495223 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780846 3.093391 5.749186 4.832937 2.128630 43 H 2.449393 6.824941 11.106637 6.073502 6.613417 44 H 7.958247 6.126446 6.627521 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959316 8.009208 46 H 4.893369 7.393347 10.047593 3.846697 5.986890 47 H 6.780743 10.862269 14.484375 8.413391 9.692620 48 H 7.109458 9.856496 12.292794 6.111077 8.123681 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709127 12.825161 0.000000 10 C 3.191221 2.945105 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385311 1.549793 13 C 4.631441 3.311422 4.125870 11.733493 1.531781 14 C 3.005308 5.365020 6.865247 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152309 4.297948 12.858974 2.570162 17 C 5.440809 3.592128 4.418185 12.085072 2.544934 18 C 1.375826 5.982591 7.793715 6.859202 4.382408 19 C 6.832234 5.042155 4.744891 14.146688 3.860733 20 C 6.783158 4.579378 4.853457 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360935 3.507294 22 C 2.314959 6.420926 7.943118 7.768010 4.753078 23 C 7.360826 5.196050 4.986845 14.384302 4.326838 24 C 2.448989 6.709366 8.678389 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833076 4.039379 26 C 3.734769 7.909887 9.799274 4.832232 6.781741 27 C 2.828021 6.495822 8.631993 4.832472 5.530510 28 C 4.870191 8.771890 10.743103 3.509821 7.876743 29 C 4.212129 7.515959 9.685827 3.509862 6.824095 30 C 5.063493 8.598325 10.693783 2.592089 7.897763 31 C 6.457886 9.732980 11.845805 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999395 2.717554 4.209044 9.418613 2.165580 34 H 4.022861 3.298845 3.917527 11.048527 2.202772 35 H 2.764396 5.292330 7.051430 9.268793 2.819095 36 H 4.039518 5.460201 6.747549 11.021598 2.763156 37 H 3.252141 6.374535 7.830170 10.137787 3.497060 38 H 3.752380 1.945245 4.033685 9.615336 1.929747 39 H 5.199068 3.496016 4.751683 11.357904 2.709196 40 H 7.576656 5.867247 5.274368 15.005365 4.724257 41 H 7.518833 5.168711 5.456828 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973306 3.908268 43 H 3.358843 7.255806 8.682591 7.738160 5.766177 44 H 7.142381 2.102567 2.149676 12.020178 4.873405 45 H 4.093863 8.330807 10.071804 5.636195 7.082079 46 H 2.452320 5.728163 7.917378 5.653417 4.738566 47 H 5.836967 9.733198 11.646057 3.491063 8.862120 48 H 4.845926 7.644650 9.863816 3.491079 7.148780 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440266 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401064 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527726 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469742 6.135883 26 C 6.153966 6.680279 8.288285 6.583076 4.722115 27 C 5.200669 5.763187 6.971311 5.365793 4.115782 28 C 7.344225 7.807086 9.382641 7.655733 5.970266 29 C 6.562280 7.035346 8.236751 6.632493 5.501300 30 C 7.522331 7.964580 9.362870 7.679873 6.298507 31 C 8.895494 9.287307 10.656642 8.982949 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969448 2.862398 3.711554 6.238411 5.568325 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183225 6.978360 45 H 6.339645 6.867121 8.570013 6.883381 4.849150 46 H 4.546974 5.148449 6.111418 4.615988 3.709016 47 H 8.285555 8.718984 10.374763 8.627702 6.868252 48 H 7.027575 7.462979 8.476423 6.967905 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090432 6.840391 4.147333 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279561 5.198222 4.728678 26 C 9.106650 9.076560 2.508199 10.473417 10.449421 27 C 8.053483 7.460816 2.478564 9.350559 8.835527 28 C 10.293004 10.057129 3.777475 11.649526 11.440031 29 C 9.369777 8.619515 3.758544 10.646589 9.979891 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695679 13.054212 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612838 5.446800 5.718616 34 H 2.909150 4.161201 4.713756 4.189097 5.155994 35 H 4.550843 3.809543 4.075213 5.572532 4.968495 36 H 3.362122 2.986567 5.339831 4.148942 3.837231 37 H 4.552750 4.616870 4.323530 5.521847 5.572831 38 H 3.982395 2.866164 4.858446 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591102 7.109974 3.980715 5.090011 43 H 7.567350 8.279027 2.219691 8.921955 9.548458 44 H 5.483709 4.605625 7.994931 5.958427 5.140004 45 H 9.245811 9.484222 2.740925 10.618048 10.833728 46 H 7.274650 6.488052 2.666037 8.525524 7.850901 47 H 11.234360 11.094296 4.655296 12.600711 12.476574 48 H 9.697073 8.688941 4.628184 10.915307 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860295 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229729 8.000321 0.000000 26 C 8.956490 3.029919 11.059129 1.403616 9.169644 27 C 7.983275 3.768196 9.669926 1.403621 7.768615 28 C 10.003536 4.411548 12.148269 2.425143 10.004866 29 C 9.139147 4.951280 10.892456 2.426007 8.733104 30 C 10.088717 5.212539 12.075889 2.799650 9.808987 31 C 11.324067 6.617389 13.335234 4.228202 10.894856 32 H 4.797869 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775305 6.101355 4.631375 3.889951 34 H 2.645771 4.497634 5.139727 5.981846 4.132604 35 H 6.304825 4.871554 5.719313 4.864154 6.452135 36 H 5.961843 5.803181 4.322923 6.375290 6.415503 37 H 6.876194 4.697746 5.948900 5.370394 7.496884 38 H 3.671091 5.579704 5.075967 5.536580 3.129197 39 H 4.554380 7.206553 3.375023 7.310001 4.103269 40 H 4.637726 8.530779 2.164090 9.965469 5.932836 41 H 5.519941 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922609 4.803419 8.247877 3.149725 43 H 7.584462 1.081201 9.808003 2.945850 8.443436 44 H 3.135173 8.478643 5.778312 8.578898 1.081216 45 H 9.135471 2.738620 11.322614 2.164558 9.573113 46 H 7.325229 4.029012 8.748688 2.148149 7.001353 47 H 10.886402 5.076621 13.148529 3.409852 10.947197 48 H 9.441463 5.892841 11.027407 3.411071 8.806582 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731913 4.911259 6.825843 6.150518 7.008376 34 H 7.024886 6.428235 8.244717 7.741109 8.563287 35 H 6.187810 4.660854 7.125686 5.841491 6.979800 36 H 7.661140 6.340378 8.715521 7.574415 8.680378 37 H 6.510374 5.573803 7.606903 6.818067 7.743777 38 H 6.874914 5.163919 7.722069 6.239946 7.448549 39 H 8.704089 6.881615 9.575459 7.946368 9.241526 40 H 11.150004 10.190674 12.375511 11.514748 12.545681 41 H 11.133080 9.363957 12.047914 10.426413 11.729343 42 H 9.279415 8.531238 10.408390 9.745053 10.622640 43 H 2.927564 4.311145 4.259441 5.312237 5.292620 44 H 9.750897 8.196834 10.477832 9.042835 10.155987 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323250 3.300971 0.000000 34 H 9.926236 2.578027 1.778472 0.000000 35 H 8.219056 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855765 1.774300 38 H 8.613742 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621278 3.491036 40 H 13.895329 4.521076 6.125988 4.662506 6.452584 41 H 12.859456 5.808581 6.569948 6.159442 5.525953 42 H 11.905811 4.726938 3.641034 2.544234 6.711962 43 H 6.626642 5.172323 4.590775 5.263123 5.934273 44 H 11.147533 6.857715 4.779914 5.184219 7.047457 45 H 4.583082 6.842641 5.943556 7.047786 6.647641 46 H 4.597639 5.563064 4.413087 5.915984 3.817538 47 H 2.673705 8.957231 7.720745 9.090650 8.141799 48 H 2.673387 8.041612 6.637184 8.267268 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672331 2.394607 0.000000 40 H 4.961069 6.180686 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501089 4.303193 42 H 6.195805 7.016111 4.496696 5.224838 4.234371 43 H 6.849191 5.674889 6.556680 8.261251 9.376086 44 H 7.091688 8.242647 3.647939 4.459927 6.724310 45 H 7.970138 6.712330 7.409610 9.223250 11.207163 46 H 5.513725 4.974437 4.242982 5.854085 9.416315 47 H 9.700422 8.515523 8.757600 10.637850 13.290392 48 H 7.821922 7.237645 6.324874 7.910471 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432981 7.587230 0.000000 44 H 5.409190 4.166874 9.274836 0.000000 45 H 11.589708 9.337903 2.281238 10.236730 0.000000 46 H 8.334676 7.935818 4.777587 7.401055 4.298879 47 H 13.105069 11.246669 4.716162 11.429324 2.459447 48 H 10.351900 10.136455 6.332078 8.995991 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702368953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159783429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001241 -0.000001749 -0.000001383 2 9 0.000000846 -0.000001215 0.000001076 3 9 -0.000000584 0.000000890 0.000002716 4 8 -0.000000535 0.000000739 0.000000651 5 7 0.000000451 -0.000000586 0.000002289 6 7 0.000000115 -0.000000164 -0.000001371 7 7 -0.000000180 0.000000216 0.000002695 8 7 0.000000240 -0.000000506 0.000004123 9 7 -0.000000829 0.000001228 -0.000003409 10 6 0.000000007 0.000000076 0.000000531 11 6 0.000000158 -0.000000219 -0.000000627 12 6 0.000000507 -0.000000715 0.000001221 13 6 -0.000000197 0.000000260 0.000001152 14 6 -0.000000377 0.000000537 -0.000001302 15 6 0.000000463 -0.000000601 -0.000001132 16 6 0.000000159 -0.000000371 0.000001310 17 6 -0.000000847 0.000001120 0.000001452 18 6 0.000000522 -0.000000721 -0.000001872 19 6 0.000000179 -0.000000183 0.000001928 20 6 -0.000000962 0.000001344 0.000002028 21 6 0.000000511 -0.000000846 0.000003138 22 6 0.000001164 -0.000001547 -0.000001936 23 6 -0.000000645 0.000000684 0.000002116 24 6 0.000000272 -0.000000296 -0.000002161 25 6 -0.000000202 0.000000182 0.000003721 26 6 0.000000587 -0.000000748 -0.000002786 27 6 -0.000000365 0.000000589 -0.000002013 28 6 0.000000292 -0.000000402 -0.000003014 29 6 -0.000000734 0.000000941 -0.000002223 30 6 -0.000000309 0.000000521 -0.000002880 31 6 -0.000000541 0.000000903 -0.000003132 32 1 0.000000555 -0.000000740 -0.000000582 33 1 0.000000556 -0.000000820 0.000000884 34 1 0.000000940 -0.000001350 0.000001105 35 1 -0.000000739 0.000001071 -0.000001313 36 1 -0.000000573 0.000000843 -0.000000879 37 1 -0.000000226 0.000000368 -0.000002079 38 1 -0.000000630 0.000000818 0.000001284 39 1 -0.000001170 0.000001618 0.000001347 40 1 0.000000440 -0.000000689 0.000001993 41 1 -0.000001473 0.000002006 0.000002273 42 1 0.000001040 -0.000001513 0.000003099 43 1 0.000001541 -0.000002121 -0.000002206 44 1 -0.000000585 0.000000720 0.000004243 45 1 0.000001081 -0.000001404 -0.000003055 46 1 -0.000000627 0.000000922 -0.000001432 47 1 0.000000601 -0.000000727 -0.000003573 48 1 -0.000001139 0.000001641 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 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= -2.23D-11 DEPred=-6.34D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00224 0.00348 0.00369 0.00644 Eigenvalues --- 0.00697 0.01023 0.01247 0.01457 0.01537 Eigenvalues --- 0.01817 0.01892 0.01929 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02176 Eigenvalues --- 0.02184 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02252 0.02262 0.02267 0.02442 Eigenvalues --- 0.02477 0.02511 0.02736 0.03027 0.04061 Eigenvalues --- 0.04899 0.05134 0.05414 0.05621 0.05650 Eigenvalues --- 0.05680 0.05918 0.06235 0.06706 0.06832 Eigenvalues --- 0.07875 0.08532 0.08678 0.09182 0.12645 Eigenvalues --- 0.14393 0.14965 0.15576 0.15965 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16015 Eigenvalues --- 0.16070 0.16110 0.16257 0.16353 0.17245 Eigenvalues --- 0.17809 0.20009 0.20605 0.21743 0.22058 Eigenvalues --- 0.22548 0.22755 0.23173 0.23964 0.24180 Eigenvalues --- 0.24464 0.24690 0.24949 0.25002 0.25156 Eigenvalues --- 0.25290 0.25796 0.25898 0.26463 0.27408 Eigenvalues --- 0.28024 0.28703 0.30653 0.31962 0.32186 Eigenvalues --- 0.32962 0.33662 0.34245 0.34452 0.34459 Eigenvalues --- 0.34601 0.34675 0.34890 0.35263 0.35340 Eigenvalues --- 0.35364 0.35395 0.35465 0.35552 0.35573 Eigenvalues --- 0.35692 0.35924 0.35969 0.36153 0.36282 Eigenvalues --- 0.37288 0.41074 0.41697 0.42323 0.42596 Eigenvalues --- 0.43258 0.44614 0.45004 0.45551 0.46066 Eigenvalues --- 0.46547 0.46747 0.47274 0.47439 0.47770 Eigenvalues --- 0.49038 0.49163 0.49729 0.50050 0.52195 Eigenvalues --- 0.52975 0.53831 0.55352 0.56494 0.61202 Eigenvalues --- 0.63248 0.67065 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.07145658D-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: 0.36030 0.63970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 -0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 0.00000 2.00348 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 -0.00000 0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 -0.00000 0.00000 -0.00000 2.09215 A81 2.09582 0.00000 -0.00000 0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 -0.00000 0.00000 -3.12653 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 -0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 -0.00000 -0.00000 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D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96779 -0.00000 -0.00002 -0.00000 -0.00002 -2.96781 D90 0.17584 -0.00000 -0.00002 -0.00000 -0.00002 0.17581 D91 0.18836 -0.00000 -0.00003 -0.00000 -0.00003 0.18833 D92 -2.95120 -0.00000 -0.00003 -0.00000 -0.00003 -2.95123 D93 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 0.00000 3.13993 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-3.13839 D115 3.13886 0.00000 0.00000 -0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.211316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627171 2 9 0 -3.562656 -1.018491 1.751311 3 9 0 -6.953595 -0.906294 -1.480978 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139031 1.986198 0.764122 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855443 2.696736 -0.349197 8 7 0 -3.726641 3.486162 0.631562 9 7 0 8.613794 0.927598 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305177 12 6 0 -1.382056 0.793755 1.068244 13 6 0 -2.971755 -0.418650 -0.466333 14 6 0 -0.802265 -2.536156 -0.888737 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208026 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367967 -2.134245 21 6 0 -3.261184 2.458886 1.325361 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748647 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383280 26 6 0 5.139642 -0.644989 1.221756 27 6 0 3.983039 -0.109365 -0.833003 28 6 0 6.342570 -0.258820 0.652477 29 6 0 5.180580 0.277964 -1.414137 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008816 1.069286 33 1 0 -0.331579 1.063812 1.198867 34 1 0 -1.765726 0.383486 2.000953 35 1 0 -0.133832 -2.135172 -1.652072 36 1 0 -1.794024 -2.674810 -1.327212 37 1 0 -0.424424 -3.511163 -0.570247 38 1 0 -0.985532 1.225419 -1.277884 39 1 0 -2.686377 0.083486 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202510 -3.151994 42 1 0 -3.687310 2.036017 2.224060 43 1 0 3.095249 -1.209147 3.239873 44 1 0 -2.900764 4.328122 -1.165696 45 1 0 5.137258 -1.017315 2.241170 46 1 0 3.057605 -0.056067 -1.396331 47 1 0 7.264184 -0.319535 1.222267 48 1 0 5.204255 0.637696 -2.437851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869768 4.596697 6.344597 2.787308 1.350838 8 N 7.094590 4.644634 5.845488 4.734548 2.188142 9 N 9.345221 12.817353 15.677277 9.421952 11.092552 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016566 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753171 27 C 4.966850 8.027622 10.984760 4.782895 6.664979 28 C 6.077123 9.994901 13.481798 7.370044 8.774402 29 C 6.285555 9.388559 12.192012 5.954220 7.825572 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382276 10.049076 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893452 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780841 3.093389 5.749185 4.832937 2.128630 43 H 2.449393 6.824944 11.106638 6.073497 6.613415 44 H 7.958241 6.126443 6.627516 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959308 8.009191 46 H 4.893371 7.393360 10.047596 3.846714 5.986938 47 H 6.780742 10.862270 14.484373 8.413386 9.692614 48 H 7.109459 9.856509 12.292796 6.111091 8.123727 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985244 2.255318 0.000000 9 N 7.602977 10.709151 12.825190 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631442 3.311421 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783158 4.579376 4.853454 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360960 3.507293 22 C 2.314959 6.420925 7.943118 7.768011 4.753077 23 C 7.360826 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709376 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833104 4.039379 26 C 3.734771 7.909883 9.799271 4.832232 6.781740 27 C 2.828018 6.495856 8.632029 4.832472 5.530520 28 C 4.870192 8.771892 10.743106 3.509821 7.876743 29 C 4.212127 7.515995 9.685866 3.509862 6.824105 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733002 11.845831 1.163537 9.214003 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418632 2.165580 34 H 4.022867 3.298845 3.917526 11.048543 2.202772 35 H 2.764393 5.292331 7.051429 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945246 4.033686 9.615348 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255804 8.682591 7.738163 5.766175 44 H 7.142388 2.102567 2.149676 12.020208 4.873404 45 H 4.093867 8.330788 10.071784 5.636194 7.082074 46 H 2.452315 5.728216 7.917432 5.653417 4.738582 47 H 5.836969 9.733190 11.646050 3.491064 8.862117 48 H 4.845923 7.644702 9.863871 3.491079 7.148793 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680277 8.288284 6.583081 4.722116 27 C 5.200667 5.763212 6.971318 5.365777 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562278 7.035371 8.236758 6.632477 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287322 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711553 6.238409 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339649 6.867108 8.570010 6.883395 4.849153 46 H 4.546970 5.148487 6.111428 4.615961 3.709013 47 H 8.285557 8.718980 10.374761 8.627709 6.868254 48 H 7.027571 7.463012 8.476432 6.967882 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053490 7.460819 2.478564 9.350564 8.835529 28 C 10.293006 10.057128 3.777475 11.649527 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155995 35 H 4.550841 3.809541 4.075211 5.572529 4.968493 36 H 3.362119 2.986566 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109980 3.980713 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245809 9.484219 2.740926 10.618047 10.833725 46 H 7.274660 6.488058 2.666037 8.525532 7.850904 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697083 8.688946 4.628184 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956487 3.029918 11.059129 1.403617 9.169640 27 C 7.983309 3.768199 9.669929 1.403621 7.768652 28 C 10.003538 4.411548 12.148268 2.425143 10.004868 29 C 9.139182 4.951282 10.892459 2.426007 8.733144 30 C 10.088737 5.212541 12.075890 2.799651 9.809009 31 C 11.324090 6.617391 13.335235 4.228203 10.894882 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497635 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697748 5.948898 5.370387 7.496883 38 H 3.671092 5.579701 5.075966 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922609 4.803418 8.247888 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135453 2.738617 11.322613 2.164558 9.573093 46 H 7.325277 4.029015 8.748693 2.148149 7.001409 47 H 10.886396 5.076620 13.148528 3.409852 10.947189 48 H 9.441512 5.892844 11.027411 3.411071 8.806639 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731910 4.911291 6.825845 6.150549 7.008393 34 H 7.024886 6.428258 8.244720 7.741133 8.563301 35 H 6.187815 4.660837 7.125688 5.841474 6.979793 36 H 7.661145 6.340364 8.715523 7.574400 8.680371 37 H 6.510381 5.573778 7.606905 6.818043 7.743765 38 H 6.874910 5.163939 7.722068 6.239966 7.448559 39 H 8.704085 6.881617 9.575456 7.946369 9.241526 40 H 11.150006 10.190680 12.375513 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729342 42 H 9.279412 8.531269 10.408393 9.745086 10.622660 43 H 2.927562 4.311150 4.259441 5.312242 5.292622 44 H 9.750892 8.196873 10.477834 9.042877 10.156010 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926251 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525950 42 H 11.905833 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590773 5.263124 5.934274 44 H 11.147560 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842646 5.943539 7.047774 6.647655 46 H 4.597639 5.563059 4.413134 5.916017 3.817506 47 H 2.673705 8.957233 7.720740 9.090647 8.141806 48 H 2.673388 8.041608 6.637225 8.267299 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672330 2.394606 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234369 43 H 6.849191 5.674891 6.556677 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970151 6.712350 7.409598 9.223246 11.207163 46 H 5.513701 4.974398 4.243017 5.854090 9.416323 47 H 9.700428 8.515533 8.757594 10.637846 13.290393 48 H 7.821900 7.237611 6.324903 7.910474 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589706 9.337886 2.281229 10.236709 0.000000 46 H 8.334677 7.935863 4.777593 7.401112 4.298879 47 H 13.105066 11.246664 4.716160 11.429315 2.459446 48 H 10.351900 10.136500 6.332084 8.996052 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700077141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157491603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3251 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001267 -0.000001731 -0.000001414 2 9 0.000000837 -0.000001202 0.000001002 3 9 -0.000000675 0.000000883 0.000002692 4 8 -0.000000559 0.000000783 0.000000568 5 7 0.000000464 -0.000000528 0.000002198 6 7 0.000000219 -0.000000148 -0.000001401 7 7 -0.000000283 0.000000179 0.000002772 8 7 0.000000212 -0.000000354 0.000003994 9 7 -0.000000826 0.000001232 -0.000003396 10 6 -0.000000030 0.000000052 0.000000594 11 6 0.000000178 -0.000000217 -0.000000605 12 6 0.000000475 -0.000000690 0.000001210 13 6 -0.000000196 0.000000252 0.000001145 14 6 -0.000000383 0.000000551 -0.000001262 15 6 0.000000373 -0.000000641 -0.000001091 16 6 0.000000251 -0.000000381 0.000001407 17 6 -0.000000834 0.000001116 0.000001468 18 6 0.000000603 -0.000000689 -0.000001780 19 6 0.000000081 -0.000000176 0.000001847 20 6 -0.000001001 0.000001333 0.000002019 21 6 0.000000642 -0.000000991 0.000003213 22 6 0.000001162 -0.000001553 -0.000002013 23 6 -0.000000505 0.000000693 0.000002174 24 6 0.000000185 -0.000000306 -0.000002205 25 6 -0.000000135 0.000000147 0.000003718 26 6 0.000000528 -0.000000770 -0.000002834 27 6 -0.000000383 0.000000563 -0.000001847 28 6 0.000000324 -0.000000414 -0.000003021 29 6 -0.000000776 0.000000978 -0.000002265 30 6 -0.000000362 0.000000477 -0.000002781 31 6 -0.000000426 0.000000951 -0.000003221 32 1 0.000000530 -0.000000736 -0.000000576 33 1 0.000000553 -0.000000816 0.000000883 34 1 0.000000942 -0.000001361 0.000001117 35 1 -0.000000733 0.000001078 -0.000001324 36 1 -0.000000589 0.000000839 -0.000000894 37 1 -0.000000217 0.000000354 -0.000002083 38 1 -0.000000600 0.000000808 0.000001294 39 1 -0.000001168 0.000001613 0.000001340 40 1 0.000000454 -0.000000685 0.000002004 41 1 -0.000001461 0.000002003 0.000002288 42 1 0.000000999 -0.000001537 0.000003149 43 1 0.000001527 -0.000002114 -0.000002233 44 1 -0.000000596 0.000000721 0.000004248 45 1 0.000001083 -0.000001436 -0.000003051 46 1 -0.000000628 0.000000948 -0.000001446 47 1 0.000000605 -0.000000740 -0.000003593 48 1 -0.000001126 0.000001664 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001464 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 0.000000024 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= -1.86D-11 DEPred=-1.21D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00255 0.00329 0.00367 0.00635 Eigenvalues --- 0.00699 0.01020 0.01220 0.01459 0.01537 Eigenvalues --- 0.01817 0.01891 0.01926 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02218 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02441 Eigenvalues --- 0.02478 0.02511 0.02734 0.03035 0.04057 Eigenvalues --- 0.04902 0.05114 0.05399 0.05616 0.05650 Eigenvalues --- 0.05681 0.05922 0.06230 0.06701 0.06846 Eigenvalues --- 0.07881 0.08511 0.08676 0.09176 0.12593 Eigenvalues --- 0.13991 0.14951 0.15565 0.15962 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16065 0.16110 0.16233 0.16352 0.17253 Eigenvalues --- 0.17774 0.20035 0.20591 0.21712 0.22049 Eigenvalues --- 0.22521 0.22747 0.23104 0.23939 0.24179 Eigenvalues --- 0.24431 0.24681 0.24952 0.25005 0.25151 Eigenvalues --- 0.25293 0.25785 0.25870 0.26434 0.27383 Eigenvalues --- 0.28045 0.28715 0.30663 0.31938 0.32097 Eigenvalues --- 0.32932 0.33654 0.34245 0.34448 0.34452 Eigenvalues --- 0.34581 0.34665 0.34897 0.35216 0.35341 Eigenvalues --- 0.35364 0.35385 0.35461 0.35552 0.35558 Eigenvalues --- 0.35689 0.35915 0.35959 0.36120 0.36263 Eigenvalues --- 0.37240 0.40942 0.41682 0.42283 0.42493 Eigenvalues --- 0.43256 0.44522 0.45008 0.45503 0.46008 Eigenvalues --- 0.46544 0.46644 0.47184 0.47435 0.47710 Eigenvalues --- 0.48777 0.49165 0.49718 0.49885 0.52180 Eigenvalues --- 0.52915 0.53792 0.55173 0.56481 0.61140 Eigenvalues --- 0.63223 0.66931 1.26248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.09452833D-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= 1.52847047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96781 0.00000 0.00000 0.00002 0.00002 -2.96779 D90 0.17581 0.00000 0.00000 0.00002 0.00002 0.17584 D91 0.18833 0.00000 0.00000 0.00002 0.00002 0.18835 D92 -2.95123 0.00000 0.00000 0.00002 0.00002 -2.95121 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.203145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632825 2.627172 2 9 0 -3.562654 -1.018485 1.751315 3 9 0 -6.953598 -0.906294 -1.480969 4 8 0 -0.769911 0.275777 -1.203430 5 7 0 -2.139024 1.986200 0.764112 6 7 0 1.556386 -1.068333 0.257610 7 7 0 -1.855436 2.696732 -0.349210 8 7 0 -3.726629 3.486168 0.631548 9 7 0 8.613789 0.927617 -1.746014 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873045 -1.582439 0.305179 12 6 0 -1.382052 0.793756 1.068238 13 6 0 -2.971756 -0.418653 -0.466332 14 6 0 -0.802268 -2.536163 -0.888731 15 6 0 0.489370 -1.405815 0.914329 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417778 -0.208033 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974163 0.158696 20 6 0 -4.752321 -0.367973 -2.134242 21 6 0 -3.261174 2.458893 1.325350 22 6 0 2.411947 -1.233516 2.402316 23 6 0 -5.660325 -0.748647 -1.156125 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836313 3.584683 -0.383295 26 6 0 5.139644 -0.645014 1.221748 27 6 0 3.983032 -0.109336 -0.832991 28 6 0 6.342571 -0.258840 0.652471 29 6 0 5.180572 0.277998 -1.414124 30 6 0 6.367990 0.206202 -0.671363 31 6 0 7.605732 0.603631 -1.263654 32 1 0 -1.530984 -2.008816 1.069289 33 1 0 -0.331574 1.063811 1.198859 34 1 0 -1.765721 0.383491 2.000949 35 1 0 -0.133834 -2.135183 -1.652068 36 1 0 -1.794027 -2.674817 -1.327207 37 1 0 -0.424429 -3.511170 -0.570239 38 1 0 -0.985530 1.225410 -1.277892 39 1 0 -2.686380 0.083474 -2.517744 40 1 0 -5.988707 -1.269845 0.918436 41 1 0 -5.088751 -0.202520 -3.151990 42 1 0 -3.687301 2.036029 2.224051 43 1 0 3.095249 -1.209153 3.239873 44 1 0 -2.900752 4.328118 -1.165714 45 1 0 5.137262 -1.017365 2.241153 46 1 0 3.057595 -0.056019 -1.396312 47 1 0 7.264188 -0.319575 1.222254 48 1 0 5.204243 0.637753 -2.437830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545618 4.266737 6.301770 0.000000 5 N 4.998356 3.468346 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821076 7 N 5.869774 4.596698 6.344599 2.787307 1.350838 8 N 7.094596 4.644638 5.845492 4.734547 2.188142 9 N 9.345220 12.817347 15.677278 9.421949 11.092534 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593745 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110100 6.391094 2.829680 4.997056 15 C 1.749178 4.155656 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255231 9.944616 4.298681 5.638700 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516318 5.730088 4.167388 1.340765 22 C 1.712524 6.013809 10.143984 5.040197 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623855 11.078869 5.079830 6.603931 25 C 7.016571 5.125747 6.190784 3.986414 2.087559 26 C 4.702747 8.726392 12.394332 6.453850 7.753175 27 C 4.966849 8.027613 10.984758 4.782887 6.664952 28 C 6.077123 9.994899 13.481798 7.370046 8.774401 29 C 6.285553 9.388550 12.192010 5.954213 7.825545 30 C 6.759501 10.294995 13.392454 7.158042 8.808988 31 C 8.184046 11.681359 14.639030 8.382274 10.049060 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241537 3.883431 7.410398 2.565955 2.075255 34 H 3.293394 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958512 6.931712 2.533495 5.181168 36 H 4.822396 3.917752 5.456417 3.125722 5.120324 37 H 3.893448 4.631582 7.088361 3.855030 5.911125 38 H 5.145140 4.566479 6.340603 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331793 3.832824 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780847 3.093391 5.749186 4.832937 2.128631 43 H 2.449393 6.824942 11.106638 6.073501 6.613417 44 H 7.958247 6.126446 6.627520 4.578578 3.128744 45 H 4.435290 8.713696 12.651302 6.959315 8.009207 46 H 4.893370 7.393349 10.047593 3.846699 5.986898 47 H 6.780743 10.862269 14.484375 8.413390 9.692621 48 H 7.109458 9.856498 12.292794 6.111079 8.123689 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709132 12.825167 0.000000 10 C 3.191221 2.945104 4.383108 10.308135 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571962 2.419622 3.596779 10.385315 1.549793 13 C 4.631441 3.311422 4.125870 11.733494 1.531781 14 C 3.005308 5.365020 6.865246 10.069501 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501120 4.152309 4.297948 12.858975 2.570162 17 C 5.440810 3.592127 4.418184 12.085073 2.544934 18 C 1.375826 5.982592 7.793717 6.859202 4.382408 19 C 6.832235 5.042155 4.744891 14.146689 3.860733 20 C 6.783159 4.579378 4.853456 13.434365 3.840038 21 C 6.065499 2.199277 1.324123 12.360940 3.507294 22 C 2.314959 6.420927 7.943120 7.768010 4.753078 23 C 7.360826 5.196050 4.986844 14.384302 4.326838 24 C 2.448988 6.709368 8.678392 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833082 4.039379 26 C 3.734769 7.909887 9.799275 4.832232 6.781741 27 C 2.828020 6.495827 8.631999 4.832472 5.530511 28 C 4.870191 8.771892 10.743105 3.509821 7.876744 29 C 4.212128 7.515965 9.685833 3.509862 6.824097 30 C 5.063493 8.598329 10.693788 2.592089 7.897764 31 C 6.457886 9.732984 11.845810 1.163537 9.213999 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999397 2.717554 4.209044 9.418617 2.165580 34 H 4.022862 3.298845 3.917527 11.048531 2.202772 35 H 2.764395 5.292330 7.051430 9.268791 2.819095 36 H 4.039518 5.460201 6.747548 11.021596 2.763156 37 H 3.252140 6.374534 7.830170 10.137784 3.497060 38 H 3.752381 1.945245 4.033685 9.615339 1.929747 39 H 5.199069 3.496016 4.751682 11.357904 2.709196 40 H 7.576656 5.867247 5.274368 15.005366 4.724257 41 H 7.518833 5.168711 5.456827 13.820767 4.711593 42 H 6.403141 3.227062 2.154185 12.973312 3.908268 43 H 3.358842 7.255807 8.682593 7.738161 5.766177 44 H 7.142382 2.102567 2.149676 12.020184 4.873405 45 H 4.093864 8.330806 10.071802 5.636195 7.082079 46 H 2.452319 5.728171 7.917387 5.653417 4.738568 47 H 5.836967 9.733198 11.646058 3.491064 8.862120 48 H 4.845925 7.644658 9.863825 3.491079 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486803 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401064 22 C 3.912915 4.503779 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527728 6.982608 5.318040 3.578032 25 C 5.570240 3.465703 4.006487 6.469742 6.135884 26 C 6.153966 6.680280 8.288285 6.583076 4.722115 27 C 5.200669 5.763192 6.971312 5.365790 4.115782 28 C 7.344225 7.807088 9.382641 7.655732 5.970266 29 C 6.562280 7.035351 8.236752 6.632490 5.501299 30 C 7.522331 7.964583 9.362870 7.679871 6.298507 31 C 8.895494 9.287310 10.656643 8.982948 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861019 4.219345 3.076979 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161762 5.049966 3.426967 5.636360 6.479505 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711554 6.238411 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978360 45 H 6.339645 6.867121 8.570013 6.883382 4.849150 46 H 4.546973 5.148456 6.111419 4.615983 3.709015 47 H 8.285555 8.718985 10.374763 8.627703 6.868253 48 H 7.027574 7.462984 8.476424 6.967901 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090432 6.840393 4.147333 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279563 5.198222 4.728677 26 C 9.106650 9.076560 2.508199 10.473417 10.449421 27 C 8.053484 7.460816 2.478564 9.350560 8.835527 28 C 10.293005 10.057129 3.777475 11.649526 11.440031 29 C 9.369779 8.619515 3.758544 10.646589 9.979891 30 C 10.414185 9.856197 4.267153 11.731558 11.230806 31 C 11.753774 11.065042 5.695680 13.054213 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909149 4.161200 4.713758 4.189097 5.155994 35 H 4.550843 3.809543 4.075212 5.572532 4.968495 36 H 3.362122 2.986567 5.339830 4.148941 3.837231 37 H 4.552750 4.616870 4.323529 5.521846 5.572831 38 H 3.982395 2.866164 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591102 7.109976 3.980715 5.090011 43 H 7.567351 8.279027 2.219691 8.921956 9.548458 44 H 5.483709 4.605624 7.994932 5.958427 5.140003 45 H 9.245811 9.484222 2.740925 10.618048 10.833727 46 H 7.274651 6.488053 2.666037 8.525525 7.850901 47 H 11.234361 11.094295 4.655296 12.600712 12.476574 48 H 9.697075 8.688942 4.628184 10.915308 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860298 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229729 8.000324 0.000000 26 C 8.956491 3.029918 11.059129 1.403616 9.169645 27 C 7.983281 3.768197 9.669926 1.403621 7.768621 28 C 10.003538 4.411548 12.148269 2.425143 10.004868 29 C 9.139153 4.951280 10.892457 2.426007 8.733110 30 C 10.088721 5.212540 12.075889 2.799650 9.808991 31 C 11.324072 6.617390 13.335235 4.228203 10.894861 32 H 4.797870 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775305 6.101355 4.631378 3.889951 34 H 2.645771 4.497635 5.139726 5.981849 4.132604 35 H 6.304825 4.871554 5.719313 4.864153 6.452134 36 H 5.961842 5.803181 4.322922 6.375289 6.415502 37 H 6.876194 4.697746 5.948899 5.370392 7.496884 38 H 3.671091 5.579705 5.075966 5.536582 3.129196 39 H 4.554380 7.206552 3.375023 7.310001 4.103268 40 H 4.637726 8.530780 2.164090 9.965469 5.932835 41 H 5.519940 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922610 4.803419 8.247879 3.149725 43 H 7.584463 1.081201 9.808003 2.945850 8.443437 44 H 3.135173 8.478643 5.778312 8.578900 1.081216 45 H 9.135470 2.738620 11.322614 2.164558 9.573112 46 H 7.325236 4.029012 8.748689 2.148149 7.001362 47 H 10.886403 5.076621 13.148529 3.409852 10.947198 48 H 9.441471 5.892842 11.027408 3.411071 8.806591 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134417 8.076449 7.512779 8.386296 33 H 5.731914 4.911264 6.825845 6.150523 7.008380 34 H 7.024888 6.428240 8.244719 7.741114 8.563291 35 H 6.187810 4.660851 7.125685 5.841488 6.979798 36 H 7.661140 6.340375 8.715521 7.574412 8.680376 37 H 6.510374 5.573798 7.606902 6.818063 7.743774 38 H 6.874914 5.163923 7.722070 6.239949 7.448552 39 H 8.704088 6.881615 9.575458 7.946368 9.241527 40 H 11.150004 10.190675 12.375511 11.514749 12.545682 41 H 11.133080 9.363957 12.047914 10.426413 11.729343 42 H 9.279416 8.531244 10.408392 9.745059 10.622645 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750897 8.196840 10.477834 9.042842 10.155992 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323255 3.300971 0.000000 34 H 9.926240 2.578027 1.778472 0.000000 35 H 8.219054 3.061663 4.289574 4.727717 0.000000 36 H 9.955287 2.501188 4.743112 4.520030 1.775663 37 H 9.049635 2.483865 4.905994 4.855766 1.774300 38 H 8.613745 4.033237 2.566723 3.473949 3.486973 39 H 10.381276 4.310386 4.507694 4.621277 3.491035 40 H 13.895330 4.521076 6.125988 4.662506 6.452583 41 H 12.859456 5.808581 6.569948 6.159441 5.525953 42 H 11.905816 4.726939 3.641034 2.544233 6.711962 43 H 6.626642 5.172323 4.590776 5.263125 5.934272 44 H 11.147538 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842642 5.943555 7.047785 6.647642 46 H 4.597639 5.563063 4.413094 5.915990 3.817533 47 H 2.673705 8.957231 7.720745 9.090651 8.141799 48 H 2.673388 8.041611 6.637191 8.267274 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961068 6.180686 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731559 2.501089 4.303193 42 H 6.195804 7.016111 4.496696 5.224838 4.234372 43 H 6.849190 5.674889 6.556680 8.261251 9.376087 44 H 7.091687 8.242646 3.647939 4.459926 6.724310 45 H 7.970139 6.712332 7.409609 9.223250 11.207164 46 H 5.513721 4.974431 4.242988 5.854086 9.416316 47 H 9.700422 8.515524 8.757600 10.637850 13.290393 48 H 7.821918 7.237639 6.324879 7.910471 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432981 7.587232 0.000000 44 H 5.409189 4.166874 9.274837 0.000000 45 H 11.589708 9.337903 2.281237 10.236729 0.000000 46 H 8.334676 7.935826 4.777588 7.401063 4.298879 47 H 13.105069 11.246670 4.716162 11.429324 2.459447 48 H 10.351900 10.136463 6.332079 8.996001 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701508936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158923418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001251 -0.000001749 -0.000001359 2 9 0.000000851 -0.000001214 0.000001069 3 9 -0.000000639 0.000000887 0.000002699 4 8 -0.000000548 0.000000736 0.000000635 5 7 0.000000256 -0.000000541 0.000002442 6 7 0.000000028 -0.000000191 -0.000001388 7 7 -0.000000080 0.000000203 0.000002592 8 7 0.000000313 -0.000000633 0.000004187 9 7 -0.000000856 0.000001215 -0.000003387 10 6 -0.000000031 0.000000036 0.000000526 11 6 0.000000155 -0.000000223 -0.000000611 12 6 0.000000533 -0.000000775 0.000001197 13 6 -0.000000226 0.000000265 0.000001158 14 6 -0.000000376 0.000000563 -0.000001282 15 6 0.000000571 -0.000000570 -0.000001201 16 6 0.000000208 -0.000000346 0.000001249 17 6 -0.000000798 0.000001113 0.000001519 18 6 0.000000441 -0.000000710 -0.000001938 19 6 0.000000149 -0.000000181 0.000001902 20 6 -0.000000956 0.000001349 0.000002007 21 6 0.000000515 -0.000000824 0.000003139 22 6 0.000001135 -0.000001580 -0.000001830 23 6 -0.000000600 0.000000670 0.000002186 24 6 0.000000319 -0.000000284 -0.000002174 25 6 -0.000000266 0.000000267 0.000003708 26 6 0.000000637 -0.000000747 -0.000002785 27 6 -0.000000362 0.000000596 -0.000002005 28 6 0.000000297 -0.000000357 -0.000003136 29 6 -0.000000610 0.000000956 -0.000002197 30 6 -0.000000309 0.000000506 -0.000002850 31 6 -0.000000613 0.000000891 -0.000003117 32 1 0.000000548 -0.000000738 -0.000000579 33 1 0.000000569 -0.000000804 0.000000886 34 1 0.000000941 -0.000001339 0.000001101 35 1 -0.000000748 0.000001065 -0.000001304 36 1 -0.000000571 0.000000840 -0.000000884 37 1 -0.000000223 0.000000364 -0.000002085 38 1 -0.000000619 0.000000824 0.000001290 39 1 -0.000001178 0.000001616 0.000001345 40 1 0.000000448 -0.000000687 0.000001992 41 1 -0.000001474 0.000002008 0.000002268 42 1 0.000001075 -0.000001493 0.000003032 43 1 0.000001556 -0.000002116 -0.000002187 44 1 -0.000000576 0.000000722 0.000004231 45 1 0.000001071 -0.000001411 -0.000003049 46 1 -0.000000649 0.000000920 -0.000001439 47 1 0.000000584 -0.000000727 -0.000003579 48 1 -0.000001143 0.000001630 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001463 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 0.000000032 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= 4.41D-11 DEPred=-2.20D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00227 0.00346 0.00369 0.00644 Eigenvalues --- 0.00697 0.01023 0.01247 0.01457 0.01537 Eigenvalues --- 0.01818 0.01891 0.01928 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02252 0.02262 0.02267 0.02439 Eigenvalues --- 0.02477 0.02511 0.02736 0.03030 0.04061 Eigenvalues --- 0.04900 0.05136 0.05415 0.05621 0.05651 Eigenvalues --- 0.05680 0.05922 0.06231 0.06705 0.06843 Eigenvalues --- 0.07880 0.08531 0.08685 0.09185 0.12631 Eigenvalues --- 0.14364 0.14962 0.15588 0.15965 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16066 0.16110 0.16258 0.16352 0.17248 Eigenvalues --- 0.17815 0.20032 0.20611 0.21751 0.22055 Eigenvalues --- 0.22542 0.22756 0.23175 0.23958 0.24194 Eigenvalues --- 0.24466 0.24692 0.24953 0.25002 0.25157 Eigenvalues --- 0.25301 0.25804 0.25903 0.26478 0.27401 Eigenvalues --- 0.28037 0.28699 0.30676 0.31968 0.32199 Eigenvalues --- 0.32957 0.33676 0.34246 0.34452 0.34459 Eigenvalues --- 0.34597 0.34676 0.34890 0.35270 0.35341 Eigenvalues --- 0.35365 0.35404 0.35467 0.35552 0.35575 Eigenvalues --- 0.35691 0.35922 0.35969 0.36147 0.36279 Eigenvalues --- 0.37262 0.41030 0.41673 0.42333 0.42579 Eigenvalues --- 0.43269 0.44608 0.45051 0.45564 0.46082 Eigenvalues --- 0.46553 0.46773 0.47326 0.47454 0.47748 Eigenvalues --- 0.49071 0.49196 0.49747 0.50082 0.52216 Eigenvalues --- 0.53035 0.53836 0.55385 0.56505 0.61212 Eigenvalues --- 0.63265 0.67026 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.94189889D-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= 1.31486403D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00001 0.00001 3.12623 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00001 -0.00001 1.34122 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 -0.00000 -1.01162 D11 1.06835 0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13618 D13 1.94724 -0.00000 0.00000 -0.00001 -0.00001 1.94722 D14 -2.25598 0.00000 0.00000 -0.00001 -0.00001 -2.25600 D15 -0.18815 -0.00000 0.00000 -0.00002 -0.00002 -0.18817 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 0.00001 0.00001 -2.99385 D19 0.15641 -0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D22 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12778 -0.00000 0.00000 -0.00001 -0.00001 -3.12779 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00001 -0.00001 -0.93668 D31 1.22115 -0.00000 0.00000 -0.00001 -0.00001 1.22114 D32 -3.01193 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.00733 -0.00000 0.00000 -0.00001 -0.00001 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00001 -0.00001 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00001 -0.00001 1.20058 D36 1.16878 -0.00000 0.00000 -0.00001 -0.00001 1.16877 D37 -2.95658 0.00000 0.00000 -0.00001 -0.00001 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00001 -0.00001 -0.90649 D39 1.23626 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 -0.00000 0.00000 0.00001 0.00001 -0.84484 D41 -2.95512 0.00000 0.00000 0.00001 0.00001 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98972 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 0.00001 0.00001 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 -0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00003 -0.00003 1.87910 D64 -1.25138 -0.00000 0.00000 -0.00003 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-0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96779 -0.00000 0.00000 -0.00007 -0.00007 -2.96786 D90 0.17584 -0.00000 0.00000 -0.00007 -0.00007 0.17576 D91 0.18835 -0.00000 0.00000 -0.00008 -0.00008 0.18828 D92 -2.95121 -0.00000 0.00000 -0.00008 -0.00008 -2.95129 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.186237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632780 2.627173 2 9 0 -3.562663 -1.018514 1.751297 3 9 0 -6.953582 -0.906303 -1.481014 4 8 0 -0.769907 0.275822 -1.203401 5 7 0 -2.139058 1.986196 0.764157 6 7 0 1.556396 -1.068326 0.257605 7 7 0 -1.855469 2.696752 -0.349148 8 7 0 -3.726691 3.486134 0.631599 9 7 0 8.613818 0.927520 -1.746051 10 6 0 -1.497874 -0.216066 -0.101648 11 6 0 -0.873038 -1.582422 0.305173 12 6 0 -1.382073 0.793757 1.068269 13 6 0 -2.971753 -0.418641 -0.466335 14 6 0 -0.802254 -2.536128 -0.888751 15 6 0 0.489377 -1.405795 0.914325 16 6 0 -3.934346 -0.803641 0.467644 17 6 0 -3.417765 -0.208002 -1.772170 18 6 0 2.655994 -0.964092 1.077919 19 6 0 -5.274480 -0.974183 0.158664 20 6 0 -4.752304 -0.367949 -2.134259 21 6 0 -3.261226 2.458858 1.325389 22 6 0 2.411948 -1.233476 2.402317 23 6 0 -5.660312 -0.748649 -1.156156 24 6 0 3.943147 -0.572107 0.491541 25 6 0 -2.836363 3.584684 -0.383232 26 6 0 5.139641 -0.644924 1.221773 27 6 0 3.983062 -0.109448 -0.833037 28 6 0 6.342572 -0.258773 0.652488 29 6 0 5.180606 0.277861 -1.414177 30 6 0 6.368010 0.206153 -0.671386 31 6 0 7.605757 0.603556 -1.263685 32 1 0 -1.530973 -2.008814 1.069278 33 1 0 -0.331599 1.063822 1.198899 34 1 0 -1.765742 0.383473 2.000972 35 1 0 -0.133826 -2.135132 -1.652083 36 1 0 -1.794012 -2.674786 -1.327225 37 1 0 -0.424404 -3.511136 -0.570272 38 1 0 -0.985537 1.225453 -1.277851 39 1 0 -2.686365 0.083525 -2.517736 40 1 0 -5.988707 -1.269885 0.918393 41 1 0 -5.088727 -0.202481 -3.152007 42 1 0 -3.687355 2.035969 2.224077 43 1 0 3.095246 -1.209107 3.239876 44 1 0 -2.900806 4.328132 -1.165638 45 1 0 5.137247 -1.017180 2.241212 46 1 0 3.057636 -0.056199 -1.396382 47 1 0 7.264178 -0.319438 1.222297 48 1 0 5.204292 0.637528 -2.437915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545593 4.266736 6.301771 0.000000 5 N 4.998323 3.468339 6.048717 2.944697 0.000000 6 N 2.562171 5.332763 8.687276 3.058260 4.821108 7 N 5.869739 4.596693 6.344594 2.787310 1.350838 8 N 7.094564 4.644619 5.845465 4.734544 2.188142 9 N 9.345223 12.817378 15.677279 9.421967 11.092623 10 C 3.815759 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105375 6.373430 2.395725 3.814251 12 C 3.593714 2.916475 6.358518 2.409043 1.444791 13 C 4.998392 2.372112 4.137916 2.423565 2.826788 14 C 3.952754 4.110093 6.391083 2.829684 4.997056 15 C 1.749179 4.155663 7.834843 2.983017 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330791 17 C 6.233267 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255246 9.944618 4.298675 5.638721 19 C 6.554761 2.338538 2.347879 4.869180 4.354462 20 C 7.394405 4.115340 2.358427 4.140099 4.557616 21 C 5.884003 3.516302 5.730069 4.167385 1.340765 22 C 1.712524 6.013819 10.143986 5.040176 5.810465 23 C 7.505983 3.595309 1.342733 4.996783 4.854504 24 C 3.975731 7.623874 11.078870 5.079832 6.603973 25 C 7.016537 5.125735 6.190766 3.986413 2.087559 26 C 4.702747 8.726401 12.394330 6.453836 7.753172 27 C 4.966853 8.027650 10.984764 4.782919 6.665066 28 C 6.077124 9.994913 13.481796 7.370039 8.774418 29 C 6.285557 9.388588 12.192015 5.954245 7.825666 30 C 6.759504 10.295022 13.392456 7.158055 8.809061 31 C 8.184049 11.681388 14.639031 8.382290 10.049142 32 H 2.797428 2.360849 6.092963 3.311170 4.052526 33 H 3.241500 3.883432 7.410397 2.565951 2.075255 34 H 3.293366 2.292778 6.379767 3.357272 2.058590 35 H 4.400758 4.958504 6.931692 2.533498 5.181169 36 H 4.822408 3.917737 5.456403 3.125734 5.120322 37 H 3.893474 4.631579 7.088355 3.855032 5.911125 38 H 5.145111 4.566477 6.340601 0.976647 2.465591 39 H 6.426988 4.495224 4.501521 2.331795 3.832822 40 H 6.972948 2.577325 2.611576 5.841840 5.044368 41 H 8.347110 5.199728 2.601012 4.762148 5.369097 42 H 5.780819 3.093370 5.749165 4.832932 2.128630 43 H 2.449391 6.824951 11.106639 6.073478 6.613402 44 H 7.958212 6.126434 6.627500 4.578578 3.128744 45 H 4.435290 8.713694 12.651301 6.959287 8.009156 46 H 4.893374 7.393395 10.047603 3.846760 5.987064 47 H 6.780742 10.862276 14.484371 8.413374 9.692610 48 H 7.109462 9.856544 12.292801 6.111129 8.123851 6 7 8 9 10 6 N 0.000000 7 N 5.117107 0.000000 8 N 6.985269 2.255318 0.000000 9 N 7.602976 10.709224 12.825283 0.000000 10 C 3.191234 2.945105 4.383100 10.308160 0.000000 11 C 2.483687 4.438991 5.825818 10.025356 1.556551 12 C 3.571992 2.419622 3.596778 10.385380 1.549793 13 C 4.631448 3.311419 4.125853 11.733510 1.531780 14 C 3.005296 5.365023 6.865234 10.069470 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501129 4.152304 4.297927 12.858996 2.570162 17 C 5.440810 3.592124 4.418165 12.085077 2.544934 18 C 1.375826 5.982609 7.793741 6.859203 4.382413 19 C 6.832241 5.042150 4.744866 14.146704 3.860733 20 C 6.783158 4.579373 4.853432 13.434365 3.840037 21 C 6.065531 2.199278 1.324123 12.361044 3.507287 22 C 2.314959 6.420911 7.943113 7.768015 4.753069 23 C 7.360828 5.196045 4.986818 14.384308 4.326838 24 C 2.448988 6.709408 8.678442 5.391740 5.484829 25 C 6.430980 1.323532 1.353617 11.833192 4.039374 26 C 3.734774 7.909878 9.799275 4.832232 6.781738 27 C 2.828013 6.495949 8.632130 4.832473 5.530548 28 C 4.870195 8.771903 10.743130 3.509821 7.876747 29 C 4.212123 7.516095 9.685978 3.509863 6.824134 30 C 5.063493 8.598403 10.693879 2.592089 7.897785 31 C 6.457885 9.733070 11.845916 1.163537 9.214022 32 H 3.327939 4.925402 5.933565 10.930001 2.141519 33 H 2.999436 2.717552 4.209047 9.418694 2.165580 34 H 4.022890 3.298844 3.917526 11.048594 2.202773 35 H 2.764386 5.292334 7.051419 9.268761 2.819094 36 H 4.039509 5.460205 6.747532 11.021568 2.763158 37 H 3.252117 6.374537 7.830159 10.137730 3.497060 38 H 3.752395 1.945248 4.033684 9.615383 1.929747 39 H 5.199067 3.496014 4.751667 11.357903 2.709197 40 H 7.576664 5.867242 5.274342 15.005385 4.724256 41 H 7.518830 5.168707 5.456803 13.820758 4.711592 42 H 6.403170 3.227062 2.154185 12.973413 3.908259 43 H 3.358843 7.255785 8.682582 7.738171 5.766166 44 H 7.142411 2.102567 2.149676 12.020300 4.873401 45 H 4.093875 8.330747 10.071748 5.636193 7.082063 46 H 2.452304 5.728354 7.917570 5.653417 4.738625 47 H 5.836972 9.733181 11.646051 3.491063 8.862115 48 H 4.845917 7.644839 9.864022 3.491080 7.148832 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827704 4.486807 17 C 3.560902 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404102 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851552 5.829182 20 C 4.740726 4.792098 2.440266 4.674953 6.151927 21 C 4.803772 2.523864 3.402068 5.991564 5.401068 22 C 3.912915 4.503770 6.154458 4.781122 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527764 6.982616 5.318028 3.578032 25 C 5.570236 3.465702 4.006476 6.469737 6.135885 26 C 6.153972 6.680279 8.288283 6.583091 4.722119 27 C 5.200662 5.763282 6.971336 5.365737 4.115778 28 C 7.344229 7.807102 9.382642 7.655737 5.970269 29 C 6.562273 7.035442 8.236776 6.632438 5.501296 30 C 7.522330 7.964639 9.362883 7.679847 6.298507 31 C 8.895491 9.287372 10.656658 8.982919 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845086 1.092472 3.455592 4.188012 2.618014 34 H 2.745432 1.088792 2.861023 4.219345 3.076986 35 H 2.163972 4.187699 3.522239 1.090996 2.739848 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786092 3.728871 39 H 3.745978 3.881371 2.131165 3.614700 4.907388 40 H 5.161762 5.049966 3.426967 5.636349 6.479511 41 H 5.623911 5.704604 3.426535 5.379785 7.007016 42 H 4.969440 2.862396 3.711538 6.238396 5.568329 43 H 4.949659 5.364115 7.153273 5.830699 3.498204 44 H 6.419485 4.448450 4.798532 7.183221 6.978360 45 H 6.339659 6.867083 8.570003 6.883426 4.849160 46 H 4.546960 5.148586 6.111455 4.615896 3.709007 47 H 8.285561 8.718979 10.374758 8.627721 6.868257 48 H 7.027563 7.463105 8.476457 6.967826 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439871 4.090418 6.840418 4.147314 4.709916 22 C 6.648546 7.243168 1.373374 8.011391 8.523858 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709733 1.467738 9.232396 9.085559 25 C 4.602929 4.080643 7.279582 5.198205 4.728661 26 C 9.106654 9.076552 2.508200 10.473421 10.449414 27 C 8.053510 7.460826 2.478564 9.350579 8.835532 28 C 10.293012 10.057123 3.777476 11.649531 11.440024 29 C 9.369805 8.619525 3.758545 10.646609 9.979895 30 C 10.414202 9.856198 4.267154 11.731571 11.230805 31 C 11.753794 11.065045 5.695681 13.054227 12.426721 32 H 2.755105 3.857036 4.315346 3.989176 4.830327 33 H 4.123340 4.468692 3.612865 5.446800 5.718613 34 H 2.909154 4.161204 4.713779 4.189101 5.155998 35 H 4.550831 3.809528 4.075211 5.572516 4.968478 36 H 3.362108 2.986565 5.339827 4.148925 3.837224 37 H 4.552746 4.616867 4.323519 5.521840 5.572827 38 H 3.982393 2.866161 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651579 1.083857 3.414800 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348051 4.591086 7.110002 3.980692 5.089993 43 H 7.567353 8.279018 2.219692 8.921960 9.548451 44 H 5.483695 4.605610 7.994950 5.958410 5.139985 45 H 9.245807 9.484210 2.740928 10.618047 10.833719 46 H 7.274687 6.488072 2.666037 8.525551 7.850912 47 H 11.234362 11.094285 4.655296 12.600713 12.476565 48 H 9.697109 8.688958 4.628185 10.915333 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711877 8.835110 0.000000 24 C 7.860346 2.536345 9.745384 0.000000 25 C 2.089828 7.649752 5.229711 8.000368 0.000000 26 C 8.956493 3.029916 11.059128 1.403617 9.169638 27 C 7.983402 3.768203 9.669936 1.403621 7.768751 28 C 10.003562 4.411548 12.148268 2.425144 10.004885 29 C 9.139283 4.951287 10.892466 2.426007 8.733254 30 C 10.088804 5.212544 12.075893 2.799651 9.809077 31 C 11.324167 6.617394 13.335240 4.228204 10.894961 32 H 4.797859 4.233765 4.857161 5.688928 5.924614 33 H 3.247281 3.775294 6.101354 4.631423 3.889952 34 H 2.645771 4.497632 5.139731 5.981884 4.132603 35 H 6.304816 4.871561 5.719295 4.864142 6.452130 36 H 5.961827 5.803186 4.322909 6.375279 6.415496 37 H 6.876185 4.697757 5.948894 5.370367 7.496879 38 H 3.671091 5.579684 5.075965 5.536596 3.129196 39 H 4.554370 7.206539 3.375023 7.309996 4.103258 40 H 4.637707 8.530789 2.164089 9.965482 5.932819 41 H 5.519924 9.390079 2.146725 9.746118 5.204026 42 H 1.080769 6.922610 4.803398 8.247928 3.149725 43 H 7.584455 1.081201 9.808003 2.945854 8.443419 44 H 3.135173 8.478629 5.778293 8.578944 1.081216 45 H 9.135421 2.738612 11.322611 2.164559 9.573052 46 H 7.325405 4.029020 8.748704 2.148149 7.001551 47 H 10.886399 5.076618 13.148526 3.409852 10.947183 48 H 9.441646 5.892850 11.027421 3.411072 8.806791 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134410 8.076452 7.512771 8.386294 33 H 5.731912 4.911378 6.825862 6.150635 7.008447 34 H 7.024889 6.428322 8.244734 7.741198 8.563344 35 H 6.187829 4.660794 7.125693 5.841431 6.979775 36 H 7.661155 6.340330 8.715526 7.574364 8.680355 37 H 6.510392 5.573714 7.606903 6.817977 7.743730 38 H 6.874899 5.163990 7.722067 6.240019 7.448586 39 H 8.704076 6.881621 9.575448 7.946373 9.241524 40 H 11.150011 10.190697 12.375520 11.514771 12.545698 41 H 11.133069 9.363955 12.047903 10.426408 11.729335 42 H 9.279422 8.531358 10.408419 9.745182 10.622726 43 H 2.927558 4.311159 4.259441 5.312252 5.292629 44 H 9.750888 8.196974 10.477850 9.042992 10.156080 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323328 3.300968 0.000000 34 H 9.926299 2.578024 1.778471 0.000000 35 H 8.219027 3.061663 4.289583 4.727719 0.000000 36 H 9.955261 2.501187 4.743117 4.520027 1.775663 37 H 9.049585 2.483866 4.905999 4.855766 1.774300 38 H 8.613784 4.033237 2.566720 3.473950 3.486975 39 H 10.381274 4.310392 4.507692 4.621281 3.491024 40 H 13.895348 4.521081 6.125989 4.662510 6.452568 41 H 12.859447 5.808588 6.569945 6.159445 5.525935 42 H 11.905909 4.726924 3.641038 2.544232 6.711950 43 H 6.626652 5.172324 4.590759 5.263117 5.934281 44 H 11.147643 6.857710 4.779915 5.184219 7.047453 45 H 4.583081 6.842655 5.943507 7.047752 6.647690 46 H 4.597639 5.563049 4.413258 5.916105 3.817430 47 H 2.673705 8.957237 7.720738 9.090648 8.141822 48 H 2.673388 8.041599 6.637336 8.267383 6.066355 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133990 4.672331 2.394605 0.000000 40 H 4.961049 6.180679 6.006822 4.954207 0.000000 41 H 4.505249 6.274429 4.731557 2.501088 4.303193 42 H 6.195782 7.016097 4.496695 5.224827 4.234348 43 H 6.849196 5.674901 6.556656 8.261237 9.376096 44 H 7.091683 8.242643 3.647940 4.459915 6.724293 45 H 7.970180 6.712393 7.409568 9.223235 11.207166 46 H 5.513645 4.974299 4.243104 5.854102 9.416344 47 H 9.700441 8.515547 8.757581 10.637835 13.290398 48 H 7.821849 7.237521 6.324980 7.910484 11.840027 41 42 43 44 45 41 H 0.000000 42 H 5.989723 0.000000 43 H 10.432971 7.587229 0.000000 44 H 5.409170 4.166875 9.274817 0.000000 45 H 11.589698 9.337860 2.281213 10.236665 0.000000 46 H 8.334678 7.935981 4.777604 7.401259 4.298879 47 H 13.105056 11.246670 4.716157 11.429307 2.459445 48 H 10.351897 10.136626 6.332096 8.996214 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697998602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155412481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001121 -0.000001735 -0.000001617 2 9 0.000000739 -0.000001216 0.000000909 3 9 -0.000000795 0.000000856 0.000002681 4 8 -0.000000521 0.000000716 0.000000277 5 7 0.000000378 -0.000000767 0.000002460 6 7 0.000000341 -0.000000076 -0.000001346 7 7 -0.000000189 0.000000184 0.000002604 8 7 0.000000467 -0.000000270 0.000003783 9 7 -0.000000802 0.000001263 -0.000003426 10 6 0.000000062 -0.000000148 0.000000864 11 6 0.000000138 -0.000000085 -0.000000611 12 6 0.000000617 -0.000000584 0.000001200 13 6 -0.000000178 0.000000299 0.000000873 14 6 -0.000000387 0.000000426 -0.000001275 15 6 0.000000417 -0.000000679 -0.000000822 16 6 0.000000160 -0.000000464 0.000001693 17 6 -0.000000859 0.000001107 0.000001462 18 6 0.000000301 -0.000000720 -0.000001955 19 6 0.000000125 -0.000000167 0.000001892 20 6 -0.000001124 0.000001291 0.000002071 21 6 0.000000806 -0.000001024 0.000003139 22 6 0.000001282 -0.000001592 -0.000001840 23 6 -0.000000274 0.000000786 0.000002056 24 6 0.000000310 -0.000000295 -0.000002208 25 6 -0.000000633 0.000000365 0.000003963 26 6 0.000000718 -0.000000745 -0.000002814 27 6 -0.000000451 0.000000626 -0.000002032 28 6 0.000000256 -0.000000471 -0.000002991 29 6 -0.000000653 0.000000976 -0.000002119 30 6 -0.000000283 0.000000540 -0.000002923 31 6 -0.000000651 0.000000870 -0.000003094 32 1 0.000000541 -0.000000727 -0.000000582 33 1 0.000000522 -0.000000769 0.000000922 34 1 0.000000889 -0.000001419 0.000001064 35 1 -0.000000709 0.000001115 -0.000001331 36 1 -0.000000587 0.000000850 -0.000000886 37 1 -0.000000233 0.000000390 -0.000002079 38 1 -0.000000608 0.000000859 0.000001339 39 1 -0.000001113 0.000001599 0.000001390 40 1 0.000000459 -0.000000689 0.000002023 41 1 -0.000001475 0.000002000 0.000002283 42 1 0.000000949 -0.000001474 0.000003128 43 1 0.000001598 -0.000002096 -0.000002268 44 1 -0.000000541 0.000000677 0.000004234 45 1 0.000001042 -0.000001469 -0.000003048 46 1 -0.000000608 0.000000960 -0.000001420 47 1 0.000000598 -0.000000747 -0.000003598 48 1 -0.000001160 0.000001674 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001468 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 0.000000067 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= 5.68D-11 DEPred=-2.19D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00263 0.00332 0.00374 0.00637 Eigenvalues --- 0.00698 0.01018 0.01214 0.01461 0.01537 Eigenvalues --- 0.01819 0.01892 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02170 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02252 0.02262 0.02267 0.02436 Eigenvalues --- 0.02477 0.02510 0.02735 0.03043 0.04055 Eigenvalues --- 0.04899 0.05109 0.05405 0.05619 0.05650 Eigenvalues --- 0.05681 0.05924 0.06231 0.06701 0.06860 Eigenvalues --- 0.07892 0.08499 0.08685 0.09175 0.12600 Eigenvalues --- 0.14075 0.14938 0.15512 0.15964 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16064 0.16110 0.16231 0.16350 0.17246 Eigenvalues --- 0.17796 0.20080 0.20616 0.21651 0.22044 Eigenvalues --- 0.22517 0.22746 0.23138 0.23944 0.24175 Eigenvalues --- 0.24442 0.24688 0.24949 0.25003 0.25162 Eigenvalues --- 0.25287 0.25808 0.25896 0.26449 0.27412 Eigenvalues --- 0.28041 0.28696 0.30678 0.31947 0.32081 Eigenvalues --- 0.32918 0.33657 0.34249 0.34448 0.34453 Eigenvalues --- 0.34582 0.34666 0.34896 0.35225 0.35339 Eigenvalues --- 0.35365 0.35380 0.35461 0.35552 0.35559 Eigenvalues --- 0.35693 0.35916 0.35963 0.36131 0.36261 Eigenvalues --- 0.37256 0.40916 0.41668 0.42330 0.42626 Eigenvalues --- 0.43267 0.44510 0.45023 0.45499 0.45961 Eigenvalues --- 0.46539 0.46581 0.47198 0.47436 0.47714 Eigenvalues --- 0.48762 0.49178 0.49718 0.49860 0.52207 Eigenvalues --- 0.53040 0.53800 0.55279 0.56485 0.61125 Eigenvalues --- 0.63226 0.67003 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.26766289D-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: 0.40535 0.59465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00226 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 0.000043 0.000004 NO Predicted change in Energy=-3.441650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627170 2 9 0 -3.562657 -1.018495 1.751309 3 9 0 -6.953595 -0.906293 -1.480981 4 8 0 -0.769910 0.275789 -1.203423 5 7 0 -2.139033 1.986198 0.764126 6 7 0 1.556388 -1.068331 0.257607 7 7 0 -1.855446 2.696737 -0.349192 8 7 0 -3.726643 3.486161 0.631569 9 7 0 8.613796 0.927592 -1.746024 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873043 -1.582436 0.305175 12 6 0 -1.382057 0.793754 1.068247 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802264 -2.536154 -0.888740 15 6 0 0.489372 -1.405811 0.914326 16 6 0 -3.934345 -0.803633 0.467656 17 6 0 -3.417775 -0.208023 -1.772168 18 6 0 2.655989 -0.964107 1.077920 19 6 0 -5.274483 -0.974168 0.158687 20 6 0 -4.752317 -0.367963 -2.134246 21 6 0 -3.261185 2.458885 1.325366 22 6 0 2.411947 -1.233509 2.402315 23 6 0 -5.660322 -0.748646 -1.156134 24 6 0 3.943139 -0.572107 0.491545 25 6 0 -2.836325 3.584685 -0.383273 26 6 0 5.139641 -0.644976 1.221760 27 6 0 3.983042 -0.109380 -0.833009 28 6 0 6.342569 -0.258808 0.652481 29 6 0 5.180583 0.277947 -1.414143 30 6 0 6.367995 0.206189 -0.671369 31 6 0 7.605738 0.603611 -1.263662 32 1 0 -1.530981 -2.008817 1.069284 33 1 0 -0.331581 1.063812 1.198870 34 1 0 -1.765727 0.383484 2.000954 35 1 0 -0.133831 -2.135168 -1.652074 36 1 0 -1.794023 -2.674808 -1.327216 37 1 0 -0.424423 -3.511161 -0.570251 38 1 0 -0.985533 1.225422 -1.277881 39 1 0 -2.686377 0.083491 -2.517742 40 1 0 -5.988707 -1.269856 0.918423 41 1 0 -5.088746 -0.202505 -3.151995 42 1 0 -3.687311 2.036014 2.224064 43 1 0 3.095248 -1.209147 3.239872 44 1 0 -2.900766 4.328124 -1.165688 45 1 0 5.137254 -1.017289 2.241178 46 1 0 3.057610 -0.056092 -1.396340 47 1 0 7.264181 -0.319512 1.222275 48 1 0 5.204260 0.637668 -2.437862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998348 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821083 7 N 5.869766 4.596697 6.344596 2.787308 1.350838 8 N 7.094588 4.644635 5.845489 4.734549 2.188142 9 N 9.345221 12.817355 15.677278 9.421953 11.092557 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110098 6.391092 2.829681 4.997057 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255235 9.944617 4.298680 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884025 3.516317 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040192 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079830 6.603941 25 C 7.016564 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453844 7.753167 27 C 4.966851 8.027625 10.984761 4.782898 6.664990 28 C 6.077123 9.994901 13.481797 7.370042 8.774399 29 C 6.285555 9.388562 12.192013 5.954224 7.825583 30 C 6.759502 10.295002 13.392455 7.158046 8.809007 31 C 8.184047 11.681367 14.639030 8.382278 10.049081 32 H 2.797424 2.360848 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293387 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931708 2.533496 5.181169 36 H 4.822399 3.917748 5.456415 3.125725 5.120323 37 H 3.893454 4.631581 7.088360 3.855030 5.911125 38 H 5.145134 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577325 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780839 3.093391 5.749186 4.832938 2.128630 43 H 2.449392 6.824944 11.106638 6.073496 6.613414 44 H 7.958239 6.126444 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959304 8.009180 46 H 4.893372 7.393365 10.047598 3.846722 5.986957 47 H 6.780742 10.862268 14.484373 8.413383 9.692607 48 H 7.109460 9.856513 12.292797 6.111097 8.123743 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602977 10.709157 12.825196 0.000000 10 C 3.191224 2.945104 4.383108 10.308141 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385332 1.549793 13 C 4.631443 3.311420 4.125869 11.733498 1.531781 14 C 3.005305 5.365021 6.865246 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297946 12.858980 2.570162 17 C 5.440810 3.592125 4.418183 12.085073 2.544934 18 C 1.375826 5.982597 7.793722 6.859202 4.382409 19 C 6.832236 5.042152 4.744888 14.146693 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065507 2.199277 1.324123 12.360966 3.507294 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986841 14.384304 4.326838 24 C 2.448988 6.709379 8.678404 5.391739 5.484820 25 C 6.430958 1.323532 1.353616 11.833111 4.039379 26 C 3.734772 7.909878 9.799265 4.832232 6.781738 27 C 2.828017 6.495869 8.632042 4.832472 5.530523 28 C 4.870193 8.771889 10.743102 3.509821 7.876743 29 C 4.212126 7.516008 9.685879 3.509862 6.824109 30 C 5.063493 8.598349 10.693810 2.592089 7.897770 31 C 6.457886 9.733007 11.845837 1.163537 9.214005 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418637 2.165580 34 H 4.022869 3.298845 3.917526 11.048548 2.202772 35 H 2.764393 5.292331 7.051430 9.268782 2.819095 36 H 4.039516 5.460201 6.747547 11.021587 2.763156 37 H 3.252135 6.374535 7.830169 10.137770 3.497060 38 H 3.752385 1.945246 4.033686 9.615351 1.929747 39 H 5.199068 3.496014 4.751682 11.357903 2.709196 40 H 7.576658 5.867245 5.274365 15.005371 4.724257 41 H 7.518833 5.168708 5.456825 13.820764 4.711593 42 H 6.403147 3.227062 2.154185 12.973336 3.908268 43 H 3.358843 7.255803 8.682590 7.738164 5.766174 44 H 7.142390 2.102567 2.149676 12.020214 4.873404 45 H 4.093869 8.330778 10.071771 5.636194 7.082071 46 H 2.452312 5.728237 7.917453 5.653417 4.738588 47 H 5.836970 9.733183 11.646042 3.491064 8.862115 48 H 4.845922 7.644721 9.863891 3.491079 7.148798 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135884 26 C 6.153969 6.680274 8.288283 6.583084 4.722117 27 C 5.200666 5.763221 6.971321 5.365771 4.115780 28 C 7.344227 7.807086 9.382640 7.655737 5.970267 29 C 6.562277 7.035380 8.236760 6.632472 5.501298 30 C 7.522331 7.964597 9.362874 7.679864 6.298507 31 C 8.895493 9.287326 10.656647 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711554 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978361 45 H 6.339651 6.867101 8.570008 6.883402 4.849154 46 H 4.546967 5.148502 6.111432 4.615950 3.709012 47 H 8.285558 8.718975 10.374759 8.627713 6.868255 48 H 7.027569 7.463025 8.476435 6.967873 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090431 6.840398 4.147331 4.709932 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602940 4.080654 7.279568 5.198218 4.728674 26 C 9.106650 9.076557 2.508199 10.473417 10.449418 27 C 8.053493 7.460820 2.478564 9.350566 8.835530 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369787 8.619519 3.758545 10.646596 9.979893 30 C 10.414189 9.856197 4.267154 11.731562 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612846 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155994 35 H 4.550841 3.809540 4.075211 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616870 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591102 7.109981 3.980715 5.090011 43 H 7.567352 8.279025 2.219692 8.921957 9.548457 44 H 5.483706 4.605621 7.994937 5.958423 5.139999 45 H 9.245807 9.484217 2.740926 10.618046 10.833724 46 H 7.274664 6.488061 2.666037 8.525535 7.850906 47 H 11.234359 11.094291 4.655296 12.600710 12.476571 48 H 9.697087 8.688948 4.628185 10.915317 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860309 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000335 0.000000 26 C 8.956481 3.029917 11.059128 1.403617 9.169634 27 C 7.983320 3.768200 9.669930 1.403621 7.768665 28 C 10.003535 4.411548 12.148268 2.425143 10.004865 29 C 9.139193 4.951283 10.892460 2.426007 8.733157 30 C 10.088742 5.212541 12.075890 2.799651 9.809014 31 C 11.324095 6.617391 13.335236 4.228203 10.894888 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631389 3.889952 34 H 2.645771 4.497635 5.139727 5.981858 4.132603 35 H 6.304825 4.871555 5.719310 4.864149 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948898 5.370386 7.496884 38 H 3.671093 5.579700 5.075965 5.536586 3.129198 39 H 4.554380 7.206549 3.375023 7.310000 4.103267 40 H 4.637724 8.530782 2.164090 9.965473 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922608 4.803420 8.247890 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778307 8.578912 1.081216 45 H 9.135441 2.738616 11.322612 2.164559 9.573081 46 H 7.325296 4.029016 8.748695 2.148149 7.001431 47 H 10.886389 5.076619 13.148527 3.409852 10.947181 48 H 9.441529 5.892846 11.027413 3.411071 8.806660 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731906 4.911302 6.825843 6.150559 7.008397 34 H 7.024883 6.428267 8.244718 7.741141 8.563305 35 H 6.187819 4.660830 7.125690 5.841467 6.979791 36 H 7.661148 6.340358 8.715525 7.574395 8.680370 37 H 6.510386 5.573769 7.606908 6.818034 7.743762 38 H 6.874907 5.163947 7.722066 6.239973 7.448561 39 H 8.704084 6.881619 9.575455 7.946371 9.241526 40 H 11.150005 10.190682 12.375512 11.514756 12.545686 41 H 11.133077 9.363958 12.047911 10.426413 11.729341 42 H 9.279407 8.531280 10.408390 9.745097 10.622664 43 H 2.927560 4.311152 4.259440 5.312244 5.292623 44 H 9.750886 8.196886 10.477830 9.042891 10.156015 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323274 3.300970 0.000000 34 H 9.926255 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955279 2.501188 4.743113 4.520029 1.775663 37 H 9.049622 2.483865 4.905995 4.855765 1.774300 38 H 8.613756 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310388 4.507693 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662506 6.452580 41 H 12.859454 5.808583 6.569947 6.159442 5.525950 42 H 11.905838 4.726937 3.641034 2.544233 6.711962 43 H 6.626646 5.172323 4.590772 5.263124 5.934274 44 H 11.147566 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842648 5.943529 7.047767 6.647662 46 H 4.597639 5.563057 4.413152 5.916030 3.817493 47 H 2.673705 8.957234 7.720734 9.090643 8.141810 48 H 2.673388 8.041606 6.637240 8.267310 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961064 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195803 7.016110 4.496698 5.224839 4.234371 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459924 6.724306 45 H 7.970157 6.712361 7.409592 9.223244 11.207162 46 H 5.513691 4.974382 4.243031 5.854093 9.416326 47 H 9.700432 8.515539 8.757590 10.637845 13.290392 48 H 7.821892 7.237598 6.324914 7.910477 11.840009 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409184 4.166874 9.274833 0.000000 45 H 11.589705 9.337875 2.281225 10.236696 0.000000 46 H 8.334679 7.935880 4.777595 7.401135 4.298879 47 H 13.105065 11.246656 4.716159 11.429307 2.459446 48 H 10.351901 10.136516 6.332087 8.996074 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699065963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156480500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000001730 -0.000001402 2 9 0.000000853 -0.000001214 0.000001069 3 9 -0.000000676 0.000000883 0.000002688 4 8 -0.000000555 0.000000775 0.000000560 5 7 0.000000227 -0.000000494 0.000002379 6 7 0.000000137 -0.000000175 -0.000001448 7 7 -0.000000131 0.000000222 0.000002675 8 7 0.000000207 -0.000000515 0.000004175 9 7 -0.000000834 0.000001210 -0.000003395 10 6 -0.000000061 0.000000043 0.000000606 11 6 0.000000158 -0.000000240 -0.000000642 12 6 0.000000518 -0.000000755 0.000001205 13 6 -0.000000208 0.000000257 0.000001147 14 6 -0.000000376 0.000000577 -0.000001264 15 6 0.000000445 -0.000000606 -0.000001110 16 6 0.000000237 -0.000000348 0.000001265 17 6 -0.000000798 0.000001115 0.000001521 18 6 0.000000552 -0.000000699 -0.000001843 19 6 0.000000075 -0.000000182 0.000001843 20 6 -0.000000980 0.000001340 0.000002008 21 6 0.000000642 -0.000000953 0.000003169 22 6 0.000001114 -0.000001568 -0.000001868 23 6 -0.000000524 0.000000672 0.000002236 24 6 0.000000286 -0.000000286 -0.000002191 25 6 -0.000000136 0.000000179 0.000003632 26 6 0.000000562 -0.000000755 -0.000002797 27 6 -0.000000391 0.000000560 -0.000001892 28 6 0.000000306 -0.000000361 -0.000003114 29 6 -0.000000631 0.000000967 -0.000002235 30 6 -0.000000308 0.000000500 -0.000002835 31 6 -0.000000567 0.000000921 -0.000003153 32 1 0.000000535 -0.000000737 -0.000000565 33 1 0.000000560 -0.000000808 0.000000883 34 1 0.000000952 -0.000001344 0.000001099 35 1 -0.000000750 0.000001066 -0.000001305 36 1 -0.000000577 0.000000838 -0.000000890 37 1 -0.000000217 0.000000351 -0.000002086 38 1 -0.000000596 0.000000817 0.000001297 39 1 -0.000001179 0.000001616 0.000001341 40 1 0.000000462 -0.000000687 0.000001998 41 1 -0.000001468 0.000002007 0.000002275 42 1 0.000001037 -0.000001509 0.000003064 43 1 0.000001537 -0.000002109 -0.000002235 44 1 -0.000000594 0.000000746 0.000004219 45 1 0.000001071 -0.000001421 -0.000003053 46 1 -0.000000654 0.000000930 -0.000001454 47 1 0.000000593 -0.000000730 -0.000003581 48 1 -0.000001140 0.000001634 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001463 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 0.000000022 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 DE= -1.08D-10 DEPred=-3.44D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00226 0.00352 0.00374 0.00647 Eigenvalues --- 0.00696 0.01022 0.01253 0.01459 0.01538 Eigenvalues --- 0.01818 0.01893 0.01927 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02224 Eigenvalues --- 0.02244 0.02252 0.02262 0.02268 0.02441 Eigenvalues --- 0.02480 0.02512 0.02736 0.03035 0.04067 Eigenvalues --- 0.04903 0.05156 0.05421 0.05622 0.05652 Eigenvalues --- 0.05680 0.05928 0.06240 0.06708 0.06844 Eigenvalues --- 0.07883 0.08536 0.08697 0.09187 0.12666 Eigenvalues --- 0.14444 0.14960 0.15670 0.15967 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16071 0.16109 0.16272 0.16355 0.17266 Eigenvalues --- 0.17832 0.20099 0.20640 0.21848 0.22052 Eigenvalues --- 0.22549 0.22758 0.23202 0.23964 0.24199 Eigenvalues --- 0.24514 0.24696 0.24954 0.25002 0.25170 Eigenvalues --- 0.25314 0.25840 0.25912 0.26471 0.27431 Eigenvalues --- 0.28030 0.28731 0.30706 0.31990 0.32238 Eigenvalues --- 0.32965 0.33686 0.34258 0.34452 0.34460 Eigenvalues --- 0.34596 0.34675 0.34888 0.35272 0.35341 Eigenvalues --- 0.35366 0.35402 0.35466 0.35552 0.35581 Eigenvalues --- 0.35696 0.35923 0.35971 0.36160 0.36286 Eigenvalues --- 0.37304 0.41062 0.41690 0.42352 0.42756 Eigenvalues --- 0.43278 0.44632 0.45054 0.45624 0.46085 Eigenvalues --- 0.46552 0.46823 0.47292 0.47449 0.47764 Eigenvalues --- 0.49137 0.49190 0.49733 0.50151 0.52232 Eigenvalues --- 0.53103 0.53857 0.55476 0.56522 0.61224 Eigenvalues --- 0.63258 0.67175 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.23026984D-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: 0.68871 0.31129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.198725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632806 2.627171 2 9 0 -3.562659 -1.018504 1.751305 3 9 0 -6.953591 -0.906297 -1.480992 4 8 0 -0.769909 0.275799 -1.203416 5 7 0 -2.139042 1.986197 0.764135 6 7 0 1.556391 -1.068329 0.257607 7 7 0 -1.855453 2.696742 -0.349178 8 7 0 -3.726657 3.486155 0.631579 9 7 0 8.613803 0.927569 -1.746033 10 6 0 -1.497874 -0.216076 -0.101655 11 6 0 -0.873041 -1.582431 0.305175 12 6 0 -1.382063 0.793755 1.068254 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802261 -2.536145 -0.888743 15 6 0 0.489374 -1.405806 0.914326 16 6 0 -3.934346 -0.803637 0.467652 17 6 0 -3.417772 -0.208016 -1.772168 18 6 0 2.655991 -0.964102 1.077920 19 6 0 -5.274482 -0.974175 0.158679 20 6 0 -4.752313 -0.367959 -2.134250 21 6 0 -3.261198 2.458878 1.325374 22 6 0 2.411948 -1.233499 2.402316 23 6 0 -5.660319 -0.748648 -1.156141 24 6 0 3.943142 -0.572107 0.491544 25 6 0 -2.836336 3.584686 -0.383260 26 6 0 5.139641 -0.644959 1.221764 27 6 0 3.983049 -0.109402 -0.833018 28 6 0 6.342570 -0.258797 0.652483 29 6 0 5.180591 0.277920 -1.414154 30 6 0 6.368000 0.206177 -0.671375 31 6 0 7.605744 0.603593 -1.263670 32 1 0 -1.530978 -2.008816 1.069282 33 1 0 -0.331588 1.063815 1.198881 34 1 0 -1.765734 0.383480 2.000959 35 1 0 -0.133829 -2.135156 -1.652077 36 1 0 -1.794019 -2.674801 -1.327218 37 1 0 -0.424416 -3.511153 -0.570258 38 1 0 -0.985534 1.225432 -1.277872 39 1 0 -2.686373 0.083503 -2.517740 40 1 0 -5.988707 -1.269868 0.918413 41 1 0 -5.088740 -0.202497 -3.151999 42 1 0 -3.687325 2.036002 2.224068 43 1 0 3.095248 -1.209135 3.239873 44 1 0 -2.900778 4.328128 -1.165672 45 1 0 5.137252 -1.017254 2.241189 46 1 0 3.057618 -0.056126 -1.396353 47 1 0 7.264181 -0.319488 1.222282 48 1 0 5.204270 0.637623 -2.437879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545607 4.266737 6.301771 0.000000 5 N 4.998341 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332756 8.687276 3.058257 4.821091 7 N 5.869758 4.596698 6.344596 2.787309 1.350838 8 N 7.094582 4.644635 5.845485 4.734548 2.188142 9 N 9.345222 12.817363 15.677278 9.421958 11.092579 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593731 2.916477 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110096 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255239 9.944618 4.298679 5.638711 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884020 3.516316 5.730083 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040188 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623865 11.078870 5.079831 6.603952 25 C 7.016556 5.125746 6.190778 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453842 7.753169 27 C 4.966852 8.027633 10.984762 4.782905 6.665015 28 C 6.077123 9.994905 13.481797 7.370042 8.774406 29 C 6.285556 9.388571 12.192014 5.954231 7.825610 30 C 6.759503 10.295009 13.392455 7.158049 8.809025 31 C 8.184048 11.681374 14.639031 8.382282 10.049102 32 H 2.797425 2.360847 6.092960 3.311170 4.052528 33 H 3.241519 3.883432 7.410397 2.565954 2.075255 34 H 3.293383 2.292777 6.379763 3.357273 2.058590 35 H 4.400751 4.958507 6.931703 2.533496 5.181169 36 H 4.822401 3.917743 5.456412 3.125728 5.120323 37 H 3.893460 4.631579 7.088359 3.855031 5.911126 38 H 5.145127 4.566479 6.340601 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780835 3.093389 5.749182 4.832937 2.128630 43 H 2.449392 6.824947 11.106640 6.073491 6.613412 44 H 7.958231 6.126444 6.627513 4.578580 3.128744 45 H 4.435289 8.713693 12.651301 6.959299 8.009173 46 H 4.893373 7.393375 10.047600 3.846735 5.986992 47 H 6.780742 10.862272 14.484373 8.413381 9.692609 48 H 7.109461 9.856524 12.292799 6.111108 8.123778 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985253 2.255318 0.000000 9 N 7.602977 10.709179 12.825223 0.000000 10 C 3.191227 2.945105 4.383106 10.308148 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571977 2.419622 3.596779 10.385349 1.549793 13 C 4.631445 3.311420 4.125866 11.733502 1.531781 14 C 3.005302 5.365021 6.865244 10.069485 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501124 4.152307 4.297944 12.858986 2.570162 17 C 5.440810 3.592124 4.418179 12.085075 2.544934 18 C 1.375826 5.982601 7.793728 6.859203 4.382411 19 C 6.832238 5.042153 4.744885 14.146697 3.860733 20 C 6.783159 4.579374 4.853450 13.434365 3.840038 21 C 6.065515 2.199277 1.324123 12.360991 3.507293 22 C 2.314959 6.420921 7.943117 7.768013 4.753075 23 C 7.360827 5.196047 4.986837 14.384305 4.326838 24 C 2.448988 6.709388 8.678416 5.391740 5.484824 25 C 6.430965 1.323532 1.353616 11.833136 4.039378 26 C 3.734772 7.909878 9.799268 4.832232 6.781739 27 C 2.828016 6.495895 8.632070 4.832472 5.530532 28 C 4.870193 8.771894 10.743111 3.509821 7.876745 29 C 4.212125 7.516036 9.685910 3.509862 6.824117 30 C 5.063493 8.598367 10.693832 2.592089 7.897775 31 C 6.457886 9.733028 11.845862 1.163537 9.214011 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999416 2.717554 4.209044 9.418657 2.165580 34 H 4.022877 3.298845 3.917526 11.048564 2.202772 35 H 2.764390 5.292332 7.051428 9.268775 2.819094 36 H 4.039514 5.460203 6.747544 11.021581 2.763157 37 H 3.252129 6.374535 7.830167 10.137756 3.497060 38 H 3.752388 1.945246 4.033686 9.615361 1.929747 39 H 5.199068 3.496013 4.751678 11.357903 2.709197 40 H 7.576660 5.867245 5.274362 15.005376 4.724256 41 H 7.518832 5.168707 5.456820 13.820763 4.711593 42 H 6.403155 3.227062 2.154185 12.973361 3.908266 43 H 3.358842 7.255799 8.682588 7.738166 5.766172 44 H 7.142396 2.102567 2.149676 12.020241 4.873404 45 H 4.093871 8.330768 10.071763 5.636194 7.082069 46 H 2.452310 5.728275 7.917490 5.653417 4.738600 47 H 5.836971 9.733183 11.646045 3.491064 8.862116 48 H 4.845920 7.644759 9.863932 3.491079 7.148809 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404093 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740726 4.792097 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401067 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522071 24 C 4.924542 5.527747 6.982612 5.318034 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153970 6.680276 8.288283 6.583086 4.722118 27 C 5.200664 5.763242 6.971326 5.365760 4.115780 28 C 7.344228 7.807092 9.382641 7.655736 5.970268 29 C 6.562276 7.035401 8.236766 6.632461 5.501297 30 C 7.522330 7.964612 9.362877 7.679858 6.298507 31 C 8.895492 9.287342 10.656651 8.982932 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076983 35 H 2.163972 4.187697 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623912 5.704604 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711551 6.238407 5.568328 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798540 7.183225 6.978361 45 H 6.339654 6.867096 8.570006 6.883409 4.849156 46 H 4.546965 5.148530 6.111440 4.615932 3.709010 47 H 8.285559 8.718977 10.374759 8.627715 6.868255 48 H 7.027567 7.463051 8.476443 6.967858 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090428 6.840405 4.147329 4.709928 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880925 7.709735 1.467738 9.232391 9.085561 25 C 4.602940 4.080652 7.279572 5.198217 4.728671 26 C 9.106651 9.076556 2.508199 10.473419 10.449417 27 C 8.053499 7.460823 2.478564 9.350571 8.835531 28 C 10.293008 10.057126 3.777475 11.649528 11.440028 29 C 9.369793 8.619521 3.758545 10.646600 9.979894 30 C 10.414194 9.856198 4.267154 11.731565 11.230806 31 C 11.753784 11.065044 5.695680 13.054220 12.426722 32 H 2.755102 3.857034 4.315346 3.989173 4.830324 33 H 4.123341 4.468693 3.612853 5.446800 5.718615 34 H 2.909150 4.161201 4.713770 4.189098 5.155994 35 H 4.550837 3.809537 4.075211 5.572524 4.968488 36 H 3.362114 2.986567 5.339828 4.148933 3.837229 37 H 4.552747 4.616870 4.323524 5.521843 5.572830 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591098 7.109989 3.980711 5.090007 43 H 7.567353 8.279024 2.219692 8.921959 9.548456 44 H 5.483705 4.605619 7.994941 5.958422 5.139996 45 H 9.245807 9.484215 2.740927 10.618047 10.833723 46 H 7.274672 6.488065 2.666037 8.525540 7.850908 47 H 11.234360 11.094290 4.655296 12.600711 12.476569 48 H 9.697094 8.688952 4.628185 10.915322 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860321 2.536345 9.745383 0.000000 25 C 2.089828 7.649759 5.229723 8.000346 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169635 27 C 7.983346 3.768201 9.669932 1.403621 7.768692 28 C 10.003544 4.411548 12.148268 2.425143 10.004871 29 C 9.139223 4.951284 10.892463 2.426007 8.733188 30 C 10.088762 5.212542 12.075891 2.799651 9.809034 31 C 11.324119 6.617392 13.335237 4.228203 10.894911 32 H 4.797867 4.233764 4.857158 5.688928 5.924618 33 H 3.247278 3.775300 6.101355 4.631401 3.889952 34 H 2.645771 4.497636 5.139727 5.981868 4.132603 35 H 6.304823 4.871557 5.719305 4.864147 6.452134 36 H 5.961838 5.803183 4.322917 6.375283 6.415502 37 H 6.876192 4.697750 5.948897 5.370379 7.496883 38 H 3.671092 5.579696 5.075965 5.536590 3.129197 39 H 4.554377 7.206547 3.375023 7.309999 4.103264 40 H 4.637722 8.530785 2.164090 9.965476 5.932831 41 H 5.519935 9.390085 2.146725 9.746123 5.204036 42 H 1.080769 6.922611 4.803415 8.247903 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443430 44 H 3.135173 8.478637 5.778305 8.578922 1.081216 45 H 9.135435 2.738614 11.322612 2.164559 9.573071 46 H 7.325331 4.029018 8.748698 2.148149 7.001469 47 H 10.886392 5.076619 13.148527 3.409852 10.947181 48 H 9.441567 5.892847 11.027416 3.411071 8.806702 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731909 4.911327 6.825850 6.150585 7.008415 34 H 7.024887 6.428286 8.244726 7.741161 8.563319 35 H 6.187822 4.660818 7.125691 5.841455 6.979785 36 H 7.661150 6.340349 8.715525 7.574385 8.680365 37 H 6.510387 5.573751 7.606906 6.818015 7.743751 38 H 6.874905 5.163961 7.722067 6.239988 7.448569 39 H 8.704082 6.881620 9.575453 7.946372 9.241526 40 H 11.150007 10.190687 12.375515 11.514761 12.545690 41 H 11.133075 9.363957 12.047909 10.426412 11.729340 42 H 9.279413 8.531305 10.408400 9.745125 10.622684 43 H 2.927559 4.311154 4.259440 5.312246 5.292625 44 H 9.750886 8.196914 10.477836 9.042923 10.156035 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323293 3.300969 0.000000 34 H 9.926271 2.578025 1.778472 0.000000 35 H 8.219039 3.061663 4.289579 4.727718 0.000000 36 H 9.955273 2.501188 4.743114 4.520028 1.775663 37 H 9.049609 2.483865 4.905996 4.855765 1.774300 38 H 8.613765 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310390 4.507693 4.621277 3.491032 40 H 13.895339 4.521078 6.125989 4.662507 6.452576 41 H 12.859452 5.808586 6.569947 6.159441 5.525946 42 H 11.905861 4.726935 3.641034 2.544233 6.711959 43 H 6.626648 5.172323 4.590769 5.263124 5.934276 44 H 11.147590 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842650 5.943523 7.047764 6.647670 46 H 4.597639 5.563054 4.413188 5.916056 3.817473 47 H 2.673705 8.957235 7.720736 9.090647 8.141814 48 H 2.673388 8.041604 6.637272 8.267335 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133987 4.672332 2.394604 0.000000 40 H 4.961058 6.180682 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195798 7.016107 4.496697 5.224835 4.234368 43 H 6.849193 5.674894 6.556670 8.261245 9.376092 44 H 7.091688 8.242646 3.647940 4.459922 6.724305 45 H 7.970164 6.712370 7.409584 9.223242 11.207164 46 H 5.513676 4.974355 4.243055 5.854096 9.416332 47 H 9.700435 8.515541 8.757587 10.637842 13.290394 48 H 7.821878 7.237573 6.324936 7.910479 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432977 7.587231 0.000000 44 H 5.409181 4.166874 9.274829 0.000000 45 H 11.589703 9.337871 2.281221 10.236686 0.000000 46 H 8.334679 7.935913 4.777598 7.401174 4.298879 47 H 13.105063 11.246661 4.716158 11.429306 2.459446 48 H 10.351900 10.136552 6.332090 8.996118 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696911771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154326256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 721. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001736 -0.000001451 2 9 0.000000842 -0.000001204 0.000001026 3 9 -0.000000668 0.000000885 0.000002699 4 8 -0.000000573 0.000000764 0.000000534 5 7 0.000000367 -0.000000574 0.000002334 6 7 0.000000145 -0.000000152 -0.000001419 7 7 -0.000000190 0.000000205 0.000002648 8 7 0.000000281 -0.000000434 0.000004040 9 7 -0.000000765 0.000001253 -0.000003427 10 6 0.000000001 0.000000017 0.000000625 11 6 0.000000180 -0.000000197 -0.000000586 12 6 0.000000499 -0.000000726 0.000001195 13 6 -0.000000181 0.000000271 0.000001124 14 6 -0.000000368 0.000000554 -0.000001276 15 6 0.000000436 -0.000000633 -0.000001079 16 6 0.000000216 -0.000000378 0.000001392 17 6 -0.000000848 0.000001115 0.000001466 18 6 0.000000504 -0.000000705 -0.000001862 19 6 0.000000091 -0.000000173 0.000001859 20 6 -0.000000993 0.000001330 0.000002029 21 6 0.000000606 -0.000000919 0.000003182 22 6 0.000001156 -0.000001574 -0.000001886 23 6 -0.000000519 0.000000694 0.000002157 24 6 0.000000253 -0.000000292 -0.000002206 25 6 -0.000000237 0.000000189 0.000003752 26 6 0.000000638 -0.000000765 -0.000002800 27 6 -0.000000369 0.000000599 -0.000001949 28 6 0.000000334 -0.000000344 -0.000003214 29 6 -0.000000552 0.000000978 -0.000002157 30 6 -0.000000230 0.000000531 -0.000002868 31 6 -0.000000827 0.000000822 -0.000003028 32 1 0.000000534 -0.000000736 -0.000000579 33 1 0.000000555 -0.000000804 0.000000885 34 1 0.000000941 -0.000001357 0.000001105 35 1 -0.000000744 0.000001069 -0.000001311 36 1 -0.000000586 0.000000840 -0.000000891 37 1 -0.000000220 0.000000357 -0.000002081 38 1 -0.000000596 0.000000821 0.000001304 39 1 -0.000001160 0.000001608 0.000001347 40 1 0.000000454 -0.000000683 0.000002003 41 1 -0.000001464 0.000002000 0.000002284 42 1 0.000001021 -0.000001519 0.000003112 43 1 0.000001554 -0.000002108 -0.000002219 44 1 -0.000000579 0.000000712 0.000004235 45 1 0.000001064 -0.000001450 -0.000003048 46 1 -0.000000654 0.000000947 -0.000001435 47 1 0.000000565 -0.000000752 -0.000003594 48 1 -0.000001158 0.000001654 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000025 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= 5.00D-11 DEPred=-6.20D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00136 0.00259 0.00332 0.00369 0.00634 Eigenvalues --- 0.00697 0.01016 0.01213 0.01460 0.01537 Eigenvalues --- 0.01820 0.01891 0.01924 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02170 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02220 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02438 Eigenvalues --- 0.02478 0.02511 0.02734 0.03042 0.04058 Eigenvalues --- 0.04905 0.05128 0.05405 0.05618 0.05652 Eigenvalues --- 0.05681 0.05927 0.06234 0.06701 0.06867 Eigenvalues --- 0.07885 0.08504 0.08695 0.09179 0.12582 Eigenvalues --- 0.13988 0.14934 0.15578 0.15963 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16070 0.16110 0.16238 0.16353 0.17257 Eigenvalues --- 0.17795 0.20123 0.20616 0.21738 0.22038 Eigenvalues --- 0.22517 0.22752 0.23123 0.23950 0.24186 Eigenvalues --- 0.24464 0.24679 0.24948 0.25003 0.25175 Eigenvalues --- 0.25298 0.25826 0.25892 0.26439 0.27408 Eigenvalues --- 0.28054 0.28720 0.30711 0.31942 0.32110 Eigenvalues --- 0.32928 0.33686 0.34252 0.34450 0.34453 Eigenvalues --- 0.34588 0.34666 0.34896 0.35221 0.35339 Eigenvalues --- 0.35365 0.35378 0.35463 0.35552 0.35567 Eigenvalues --- 0.35697 0.35919 0.35965 0.36152 0.36263 Eigenvalues --- 0.37333 0.40817 0.41664 0.42338 0.42665 Eigenvalues --- 0.43273 0.44497 0.45014 0.45576 0.45972 Eigenvalues --- 0.46545 0.46609 0.47199 0.47437 0.47727 Eigenvalues --- 0.48839 0.49193 0.49733 0.49929 0.52229 Eigenvalues --- 0.53009 0.53807 0.55231 0.56485 0.61134 Eigenvalues --- 0.63241 0.66965 1.26317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.15495343D-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= 1.35844108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00000 1.06835 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94724 0.00000 0.00000 0.00000 0.00000 1.94724 D14 -2.25598 0.00000 0.00000 0.00000 0.00000 -2.25598 D15 -0.18815 0.00000 0.00000 0.00000 0.00000 -0.18815 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 -0.00000 -0.00000 -2.99386 D19 0.15641 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22115 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00000 0.00000 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16878 D37 -2.95658 -0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90648 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 0.91501 D67 -0.15534 0.00000 0.00000 0.00002 0.00002 -0.15533 D68 2.99733 0.00000 0.00000 0.00002 0.00002 2.99735 D69 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 0.00000 0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00004 0.00004 -2.96779 D90 0.17579 0.00000 0.00000 0.00005 0.00005 0.17583 D91 0.18830 0.00000 0.00000 0.00005 0.00005 0.18835 D92 -2.95126 0.00000 0.00000 0.00005 0.00005 -2.95121 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000038 0.000004 NO Predicted change in Energy=-9.608877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627171 2 9 0 -3.562654 -1.018484 1.751316 3 9 0 -6.953600 -0.906291 -1.480967 4 8 0 -0.769911 0.275774 -1.203432 5 7 0 -2.139022 1.986199 0.764110 6 7 0 1.556385 -1.068334 0.257609 7 7 0 -1.855433 2.696731 -0.349211 8 7 0 -3.726624 3.486169 0.631549 9 7 0 8.613787 0.927623 -1.746011 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305178 12 6 0 -1.382050 0.793754 1.068236 13 6 0 -2.971756 -0.418654 -0.466333 14 6 0 -0.802270 -2.536166 -0.888732 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417778 -0.208033 -1.772167 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752322 -0.367972 -2.134241 21 6 0 -3.261171 2.458894 1.325350 22 6 0 2.411946 -1.233518 2.402316 23 6 0 -5.660326 -0.748645 -1.156123 24 6 0 3.943135 -0.572107 0.491548 25 6 0 -2.836309 3.584683 -0.383296 26 6 0 5.139643 -0.645012 1.221749 27 6 0 3.983031 -0.109336 -0.832992 28 6 0 6.342569 -0.258836 0.652473 29 6 0 5.180571 0.277999 -1.414123 30 6 0 6.367989 0.206205 -0.671362 31 6 0 7.605730 0.603635 -1.263652 32 1 0 -1.530985 -2.008817 1.069289 33 1 0 -0.331572 1.063809 1.198856 34 1 0 -1.765719 0.383490 2.000947 35 1 0 -0.133835 -2.135186 -1.652068 36 1 0 -1.794029 -2.674820 -1.327207 37 1 0 -0.424430 -3.511173 -0.570239 38 1 0 -0.985529 1.225408 -1.277894 39 1 0 -2.686381 0.083473 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088753 -0.202519 -3.151989 42 1 0 -3.687297 2.036030 2.224051 43 1 0 3.095248 -1.209155 3.239872 44 1 0 -2.900748 4.328119 -1.165715 45 1 0 5.137261 -1.017362 2.241154 46 1 0 3.057595 -0.056021 -1.396313 47 1 0 7.264186 -0.319569 1.222256 48 1 0 5.204243 0.637754 -2.437830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998356 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821073 7 N 5.869774 4.596699 6.344600 2.787308 1.350838 8 N 7.094596 4.644638 5.845494 4.734548 2.188142 9 N 9.345220 12.817345 15.677277 9.421947 11.092529 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814250 12 C 3.593745 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391095 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983026 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516319 5.730089 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975729 7.623853 11.078868 5.079829 6.603927 25 C 7.016572 5.125748 6.190785 3.986415 2.087559 26 C 4.702747 8.726390 12.394331 6.453850 7.753171 27 C 4.966849 8.027612 10.984758 4.782886 6.664948 28 C 6.077123 9.994897 13.481798 7.370045 8.774396 29 C 6.285554 9.388549 12.192010 5.954212 7.825541 30 C 6.759501 10.294993 13.392454 7.158041 8.808983 31 C 8.184046 11.681357 14.639030 8.382272 10.049054 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241538 3.883432 7.410398 2.565956 2.075255 34 H 3.293393 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958512 6.931713 2.533495 5.181168 36 H 4.822396 3.917752 5.456419 3.125722 5.120324 37 H 3.893447 4.631582 7.088363 3.855030 5.911126 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780846 3.093392 5.749186 4.832937 2.128630 43 H 2.449393 6.824941 11.106637 6.073502 6.613416 44 H 7.958247 6.126447 6.627522 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959314 8.009203 46 H 4.893370 7.393348 10.047594 3.846699 5.986895 47 H 6.780743 10.862267 14.484374 8.413389 9.692615 48 H 7.109458 9.856497 12.292794 6.111078 8.123685 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709125 12.825159 0.000000 10 C 3.191221 2.945105 4.383108 10.308133 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571959 2.419622 3.596779 10.385311 1.549793 13 C 4.631441 3.311422 4.125871 11.733493 1.531781 14 C 3.005309 5.365020 6.865247 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529194 16 C 5.501119 4.152309 4.297949 12.858974 2.570162 17 C 5.440810 3.592128 4.418186 12.085072 2.544934 18 C 1.375826 5.982590 7.793713 6.859202 4.382408 19 C 6.832234 5.042155 4.744892 14.146688 3.860733 20 C 6.783159 4.579378 4.853458 13.434365 3.840038 21 C 6.065497 2.199277 1.324123 12.360933 3.507294 22 C 2.314959 6.420926 7.943117 7.768010 4.753078 23 C 7.360826 5.196050 4.986845 14.384302 4.326838 24 C 2.448989 6.709364 8.678388 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833075 4.039379 26 C 3.734769 7.909883 9.799270 4.832232 6.781740 27 C 2.828020 6.495824 8.631994 4.832472 5.530510 28 C 4.870191 8.771886 10.743098 3.509821 7.876742 29 C 4.212129 7.515960 9.685828 3.509862 6.824096 30 C 5.063493 8.598324 10.693781 2.592089 7.897763 31 C 6.457886 9.732978 11.845803 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999394 2.717554 4.209044 9.418612 2.165580 34 H 4.022860 3.298845 3.917527 11.048526 2.202771 35 H 2.764396 5.292330 7.051431 9.268793 2.819095 36 H 4.039518 5.460202 6.747550 11.021598 2.763156 37 H 3.252141 6.374535 7.830171 10.137787 3.497060 38 H 3.752379 1.945245 4.033685 9.615335 1.929747 39 H 5.199069 3.496016 4.751683 11.357903 2.709196 40 H 7.576656 5.867247 5.274369 15.005365 4.724257 41 H 7.518834 5.168711 5.456828 13.820767 4.711593 42 H 6.403138 3.227062 2.154185 12.973305 3.908268 43 H 3.358843 7.255805 8.682590 7.738160 5.766176 44 H 7.142380 2.102567 2.149676 12.020176 4.873405 45 H 4.093864 8.330801 10.071797 5.636195 7.082077 46 H 2.452319 5.728168 7.917384 5.653416 4.738567 47 H 5.836967 9.733193 11.646051 3.491063 8.862118 48 H 4.845925 7.644654 9.863820 3.491079 7.148781 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401063 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527725 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135883 26 C 6.153966 6.680276 8.288284 6.583078 4.722115 27 C 5.200669 5.763188 6.971312 5.365791 4.115782 28 C 7.344226 7.807084 9.382640 7.655734 5.970266 29 C 6.562280 7.035347 8.236752 6.632492 5.501299 30 C 7.522331 7.964579 9.362869 7.679873 6.298507 31 C 8.895493 9.287306 10.656642 8.982949 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704604 3.426535 5.379794 7.007019 42 H 4.969449 2.862398 3.711554 6.238411 5.568324 43 H 4.949660 5.364126 7.153278 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978359 45 H 6.339646 6.867117 8.570012 6.883384 4.849150 46 H 4.546974 5.148453 6.111419 4.615984 3.709015 47 H 8.285555 8.718980 10.374761 8.627704 6.868253 48 H 7.027574 7.462981 8.476423 6.967902 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090432 6.840390 4.147333 4.709934 22 C 6.648541 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080658 7.279560 5.198222 4.728678 26 C 9.106649 9.076560 2.508199 10.473417 10.449420 27 C 8.053483 7.460816 2.478564 9.350559 8.835527 28 C 10.293004 10.057129 3.777475 11.649525 11.440031 29 C 9.369778 8.619515 3.758544 10.646589 9.979891 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695679 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612837 5.446800 5.718615 34 H 2.909149 4.161200 4.713755 4.189097 5.155994 35 H 4.550844 3.809544 4.075213 5.572533 4.968496 36 H 3.362123 2.986568 5.339831 4.148942 3.837232 37 H 4.552751 4.616871 4.323530 5.521847 5.572832 38 H 3.982395 2.866164 4.858446 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591102 7.109973 3.980716 5.090011 43 H 7.567350 8.279027 2.219691 8.921955 9.548458 44 H 5.483709 4.605625 7.994930 5.958428 5.140004 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274651 6.488053 2.666037 8.525525 7.850901 47 H 11.234359 11.094295 4.655296 12.600710 12.476574 48 H 9.697074 8.688942 4.628184 10.915307 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860294 2.536344 9.745381 0.000000 25 C 2.089828 7.649763 5.229730 8.000319 0.000000 26 C 8.956485 3.029918 11.059129 1.403616 9.169640 27 C 7.983277 3.768197 9.669926 1.403621 7.768617 28 C 10.003532 4.411548 12.148268 2.425143 10.004862 29 C 9.139148 4.951280 10.892457 2.426007 8.733105 30 C 10.088715 5.212540 12.075888 2.799650 9.808985 31 C 11.324065 6.617390 13.335234 4.228202 10.894854 32 H 4.797870 4.233764 4.857154 5.688929 5.924620 33 H 3.247277 3.775304 6.101355 4.631374 3.889951 34 H 2.645771 4.497633 5.139726 5.981845 4.132604 35 H 6.304825 4.871554 5.719314 4.864154 6.452135 36 H 5.961844 5.803181 4.322924 6.375290 6.415504 37 H 6.876194 4.697747 5.948900 5.370394 7.496884 38 H 3.671092 5.579704 5.075967 5.536579 3.129197 39 H 4.554380 7.206553 3.375023 7.310001 4.103269 40 H 4.637726 8.530779 2.164090 9.965468 5.932836 41 H 5.519941 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922608 4.803420 8.247875 3.149725 43 H 7.584461 1.081201 9.808003 2.945850 8.443435 44 H 3.135173 8.478642 5.778313 8.578896 1.081216 45 H 9.135464 2.738620 11.322614 2.164558 9.573107 46 H 7.325233 4.029013 8.748689 2.148149 7.001359 47 H 10.886397 5.076621 13.148529 3.409852 10.947191 48 H 9.441467 5.892842 11.027407 3.411071 8.806586 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731909 4.911260 6.825840 6.150519 7.008375 34 H 7.024884 6.428236 8.244714 7.741110 8.563287 35 H 6.187812 4.660852 7.125687 5.841489 6.979800 36 H 7.661142 6.340377 8.715523 7.574413 8.680378 37 H 6.510377 5.573801 7.606905 6.818065 7.743777 38 H 6.874912 5.163920 7.722067 6.239947 7.448549 39 H 8.704088 6.881616 9.575458 7.946368 9.241526 40 H 11.150003 10.190674 12.375510 11.514748 12.545681 41 H 11.133080 9.363958 12.047914 10.426414 11.729344 42 H 9.279411 8.531240 10.408386 9.745054 10.622639 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750892 8.196836 10.477827 9.042837 10.155985 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323249 3.300971 0.000000 34 H 9.926235 2.578027 1.778472 0.000000 35 H 8.219056 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855765 1.774300 38 H 8.613741 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621277 3.491036 40 H 13.895328 4.521076 6.125988 4.662506 6.452584 41 H 12.859456 5.808581 6.569948 6.159441 5.525955 42 H 11.905810 4.726939 3.641034 2.544234 6.711962 43 H 6.626642 5.172323 4.590774 5.263123 5.934273 44 H 11.147531 6.857715 4.779914 5.184219 7.047457 45 H 4.583082 6.842642 5.943551 7.047782 6.647644 46 H 4.597639 5.563063 4.413091 5.915988 3.817534 47 H 2.673705 8.957231 7.720740 9.090646 8.141801 48 H 2.673387 8.041611 6.637187 8.267270 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394607 0.000000 40 H 4.961069 6.180687 6.006824 4.954207 0.000000 41 H 4.505253 6.274435 4.731560 2.501089 4.303193 42 H 6.195806 7.016111 4.496697 5.224838 4.234372 43 H 6.849191 5.674889 6.556680 8.261251 9.376086 44 H 7.091689 8.242647 3.647940 4.459928 6.724311 45 H 7.970141 6.712335 7.409607 9.223250 11.207162 46 H 5.513722 4.974432 4.242986 5.854086 9.416316 47 H 9.700424 8.515527 8.757597 10.637850 13.290391 48 H 7.821919 7.237641 6.324876 7.910471 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432981 7.587229 0.000000 44 H 5.409190 4.166874 9.274835 0.000000 45 H 11.589708 9.337897 2.281236 10.236723 0.000000 46 H 8.334677 7.935823 4.777588 7.401061 4.298879 47 H 13.105069 11.246663 4.716162 11.429317 2.459447 48 H 10.351900 10.136458 6.332079 8.995996 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702473226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159887740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3219 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001740 -0.000001345 2 9 0.000000847 -0.000001211 0.000001053 3 9 -0.000000597 0.000000890 0.000002712 4 8 -0.000000528 0.000000741 0.000000684 5 7 0.000000430 -0.000000583 0.000002327 6 7 0.000000132 -0.000000170 -0.000001397 7 7 -0.000000187 0.000000203 0.000002707 8 7 0.000000252 -0.000000549 0.000004129 9 7 -0.000000821 0.000001228 -0.000003410 10 6 -0.000000027 0.000000094 0.000000494 11 6 0.000000143 -0.000000251 -0.000000635 12 6 0.000000482 -0.000000700 0.000001220 13 6 -0.000000238 0.000000241 0.000001181 14 6 -0.000000383 0.000000554 -0.000001305 15 6 0.000000473 -0.000000597 -0.000001145 16 6 0.000000193 -0.000000356 0.000001259 17 6 -0.000000815 0.000001114 0.000001502 18 6 0.000000499 -0.000000713 -0.000001845 19 6 0.000000218 -0.000000183 0.000001960 20 6 -0.000000936 0.000001355 0.000002008 21 6 0.000000517 -0.000000839 0.000003133 22 6 0.000001162 -0.000001551 -0.000001950 23 6 -0.000000679 0.000000670 0.000002126 24 6 0.000000254 -0.000000302 -0.000002155 25 6 -0.000000205 0.000000226 0.000003697 26 6 0.000000600 -0.000000747 -0.000002768 27 6 -0.000000366 0.000000585 -0.000002026 28 6 0.000000304 -0.000000401 -0.000003014 29 6 -0.000000744 0.000000948 -0.000002238 30 6 -0.000000310 0.000000513 -0.000002861 31 6 -0.000000526 0.000000909 -0.000003140 32 1 0.000000557 -0.000000746 -0.000000588 33 1 0.000000564 -0.000000820 0.000000885 34 1 0.000000950 -0.000001342 0.000001102 35 1 -0.000000740 0.000001068 -0.000001313 36 1 -0.000000571 0.000000846 -0.000000876 37 1 -0.000000224 0.000000364 -0.000002075 38 1 -0.000000631 0.000000810 0.000001279 39 1 -0.000001178 0.000001616 0.000001341 40 1 0.000000431 -0.000000690 0.000001989 41 1 -0.000001478 0.000002006 0.000002266 42 1 0.000001057 -0.000001514 0.000003082 43 1 0.000001527 -0.000002128 -0.000002210 44 1 -0.000000582 0.000000719 0.000004241 45 1 0.000001081 -0.000001400 -0.000003064 46 1 -0.000000632 0.000000921 -0.000001426 47 1 0.000000595 -0.000000728 -0.000003578 48 1 -0.000001137 0.000001640 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001463 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 0.000000029 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= -2.23D-11 DEPred=-9.61D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00120 0.00224 0.00352 0.00371 0.00645 Eigenvalues --- 0.00694 0.01024 0.01255 0.01456 0.01538 Eigenvalues --- 0.01819 0.01894 0.01927 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02170 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02244 0.02253 0.02263 0.02268 0.02438 Eigenvalues --- 0.02479 0.02511 0.02734 0.03038 0.04066 Eigenvalues --- 0.04902 0.05143 0.05423 0.05623 0.05653 Eigenvalues --- 0.05680 0.05927 0.06236 0.06706 0.06866 Eigenvalues --- 0.07881 0.08531 0.08704 0.09188 0.12634 Eigenvalues --- 0.14395 0.14953 0.15608 0.15967 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16072 0.16113 0.16268 0.16353 0.17256 Eigenvalues --- 0.17822 0.20116 0.20649 0.21782 0.22049 Eigenvalues --- 0.22544 0.22761 0.23184 0.23973 0.24195 Eigenvalues --- 0.24498 0.24696 0.24951 0.25001 0.25179 Eigenvalues --- 0.25311 0.25843 0.25915 0.26459 0.27415 Eigenvalues --- 0.28045 0.28716 0.30721 0.31997 0.32218 Eigenvalues --- 0.32959 0.33700 0.34253 0.34452 0.34461 Eigenvalues --- 0.34598 0.34676 0.34887 0.35262 0.35340 Eigenvalues --- 0.35367 0.35394 0.35466 0.35552 0.35582 Eigenvalues --- 0.35700 0.35926 0.35974 0.36168 0.36294 Eigenvalues --- 0.37366 0.41135 0.41726 0.42342 0.42622 Eigenvalues --- 0.43285 0.44606 0.45055 0.45599 0.46061 Eigenvalues --- 0.46552 0.46772 0.47281 0.47443 0.47786 Eigenvalues --- 0.49138 0.49204 0.49755 0.50083 0.52246 Eigenvalues --- 0.53063 0.53844 0.55432 0.56535 0.61206 Eigenvalues --- 0.63250 0.67107 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.28422491D-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: 0.39804 0.60196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 0.00000 2.08933 A76 2.10125 0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 -0.00000 0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 -0.00000 0.00000 -0.00000 2.09215 A81 2.09582 0.00000 -0.00000 0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12653 D3 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 -0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 -0.00000 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0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.474758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627170 2 9 0 -3.562657 -1.018494 1.751310 3 9 0 -6.953595 -0.906293 -1.480980 4 8 0 -0.769910 0.275788 -1.203423 5 7 0 -2.139032 1.986198 0.764125 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855445 2.696737 -0.349193 8 7 0 -3.726642 3.486161 0.631567 9 7 0 8.613796 0.927594 -1.746023 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382057 0.793755 1.068246 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536154 -0.888739 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803632 0.467657 17 6 0 -3.417775 -0.208023 -1.772168 18 6 0 2.655988 -0.964107 1.077920 19 6 0 -5.274483 -0.974167 0.158688 20 6 0 -4.752317 -0.367964 -2.134246 21 6 0 -3.261185 2.458885 1.325364 22 6 0 2.411947 -1.233509 2.402316 23 6 0 -5.660322 -0.748646 -1.156133 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836324 3.584684 -0.383275 26 6 0 5.139641 -0.644979 1.221759 27 6 0 3.983041 -0.109376 -0.833007 28 6 0 6.342569 -0.258811 0.652480 29 6 0 5.180582 0.277952 -1.414141 30 6 0 6.367995 0.206190 -0.671369 31 6 0 7.605738 0.603612 -1.263661 32 1 0 -1.530981 -2.008817 1.069284 33 1 0 -0.331580 1.063812 1.198870 34 1 0 -1.765727 0.383484 2.000954 35 1 0 -0.133831 -2.135170 -1.652073 36 1 0 -1.794023 -2.674809 -1.327215 37 1 0 -0.424423 -3.511162 -0.570250 38 1 0 -0.985532 1.225421 -1.277882 39 1 0 -2.686377 0.083489 -2.517742 40 1 0 -5.988707 -1.269855 0.918424 41 1 0 -5.088746 -0.202507 -3.151995 42 1 0 -3.687311 2.036015 2.224062 43 1 0 3.095248 -1.209147 3.239873 44 1 0 -2.900765 4.328124 -1.165690 45 1 0 5.137255 -1.017296 2.241176 46 1 0 3.057608 -0.056085 -1.396337 47 1 0 7.264182 -0.319518 1.222273 48 1 0 5.204258 0.637676 -2.437859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998349 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821083 7 N 5.869766 4.596697 6.344596 2.787308 1.350838 8 N 7.094588 4.644635 5.845488 4.734548 2.188142 9 N 9.345221 12.817355 15.677277 9.421953 11.092556 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603940 25 C 7.016564 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753168 27 C 4.966851 8.027624 10.984760 4.782897 6.664986 28 C 6.077123 9.994901 13.481797 7.370043 8.774400 29 C 6.285555 9.388561 12.192012 5.954223 7.825580 30 C 6.759502 10.295002 13.392455 7.158045 8.809006 31 C 8.184047 11.681366 14.639030 8.382277 10.049080 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931708 2.533496 5.181169 36 H 4.822399 3.917748 5.456415 3.125724 5.120323 37 H 3.893453 4.631581 7.088360 3.855030 5.911125 38 H 5.145134 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093389 5.749185 4.832937 2.128630 43 H 2.449392 6.824944 11.106638 6.073496 6.613414 44 H 7.958239 6.126444 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959305 8.009183 46 H 4.893371 7.393363 10.047597 3.846720 5.986952 47 H 6.780742 10.862269 14.484373 8.413384 9.692609 48 H 7.109460 9.856512 12.292797 6.111095 8.123738 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709155 12.825194 0.000000 10 C 3.191224 2.945104 4.383107 10.308141 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385330 1.549793 13 C 4.631443 3.311420 4.125868 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858980 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853453 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360964 3.507293 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709378 8.678403 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833109 4.039379 26 C 3.734771 7.909879 9.799267 4.832232 6.781739 27 C 2.828018 6.495865 8.632038 4.832472 5.530522 28 C 4.870193 8.771889 10.743103 3.509821 7.876743 29 C 4.212126 7.516004 9.685875 3.509862 6.824108 30 C 5.063493 8.598347 10.693809 2.592089 7.897769 31 C 6.457886 9.733005 11.845835 1.163537 9.214004 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418636 2.165580 34 H 4.022869 3.298845 3.917526 11.048546 2.202772 35 H 2.764393 5.292331 7.051429 9.268782 2.819095 36 H 4.039516 5.460201 6.747547 11.021588 2.763156 37 H 3.252135 6.374535 7.830169 10.137770 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168708 5.456824 13.820764 4.711593 42 H 6.403147 3.227062 2.154185 12.973334 3.908267 43 H 3.358843 7.255803 8.682590 7.738164 5.766174 44 H 7.142389 2.102567 2.149676 12.020212 4.873404 45 H 4.093868 8.330780 10.071775 5.636194 7.082072 46 H 2.452313 5.728231 7.917446 5.653417 4.738586 47 H 5.836969 9.733185 11.646044 3.491063 8.862116 48 H 4.845922 7.644715 9.863885 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527736 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583084 4.722117 27 C 5.200666 5.763218 6.971320 5.365773 4.115781 28 C 7.344227 7.807087 9.382640 7.655736 5.970267 29 C 6.562277 7.035377 8.236759 6.632473 5.501298 30 C 7.522331 7.964596 9.362874 7.679865 6.298507 31 C 8.895492 9.287325 10.656646 8.982940 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339651 6.867103 8.570008 6.883400 4.849154 46 H 4.546968 5.148497 6.111431 4.615953 3.709012 47 H 8.285558 8.718976 10.374760 8.627712 6.868254 48 H 7.027569 7.463021 8.476434 6.967876 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076557 2.508199 10.473417 10.449418 27 C 8.053492 7.460820 2.478564 9.350566 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369786 8.619519 3.758545 10.646595 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155994 35 H 4.550841 3.809540 4.075211 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109981 3.980714 5.090010 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245808 9.484218 2.740926 10.618046 10.833725 46 H 7.274663 6.488060 2.666037 8.525534 7.850905 47 H 11.234359 11.094291 4.655296 12.600710 12.476571 48 H 9.697085 8.688947 4.628185 10.915316 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860308 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000334 0.000000 26 C 8.956483 3.029917 11.059129 1.403617 9.169636 27 C 7.983317 3.768199 9.669929 1.403621 7.768661 28 C 10.003536 4.411548 12.148268 2.425143 10.004865 29 C 9.139190 4.951283 10.892460 2.426007 8.733153 30 C 10.088740 5.212541 12.075890 2.799651 9.809012 31 C 11.324094 6.617391 13.335235 4.228203 10.894885 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631389 3.889952 34 H 2.645771 4.497634 5.139727 5.981857 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948899 5.370387 7.496883 38 H 3.671092 5.579700 5.075965 5.536585 3.129197 39 H 4.554380 7.206549 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922609 4.803418 8.247889 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778307 8.578911 1.081216 45 H 9.135444 2.738616 11.322613 2.164558 9.573084 46 H 7.325291 4.029016 8.748694 2.148149 7.001424 47 H 10.886391 5.076620 13.148527 3.409852 10.947183 48 H 9.441524 5.892845 11.027412 3.411071 8.806653 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731907 4.911298 6.825844 6.150556 7.008396 34 H 7.024883 6.428264 8.244719 7.741138 8.563304 35 H 6.187818 4.660832 7.125689 5.841469 6.979792 36 H 7.661147 6.340360 8.715525 7.574396 8.680370 37 H 6.510385 5.573772 7.606907 6.818037 7.743763 38 H 6.874907 5.163944 7.722066 6.239970 7.448560 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190682 12.375512 11.514756 12.545686 41 H 11.133077 9.363957 12.047911 10.426413 11.729341 42 H 9.279409 8.531277 10.408391 9.745094 10.622663 43 H 2.927561 4.311151 4.259441 5.312243 5.292623 44 H 9.750887 8.196882 10.477831 9.042886 10.156013 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323272 3.300970 0.000000 34 H 9.926254 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955279 2.501188 4.743113 4.520029 1.775663 37 H 9.049622 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507693 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662506 6.452581 41 H 12.859453 5.808583 6.569947 6.159442 5.525950 42 H 11.905837 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263123 5.934274 44 H 11.147564 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842647 5.943532 7.047769 6.647660 46 H 4.597639 5.563058 4.413147 5.916026 3.817497 47 H 2.673705 8.957234 7.720735 9.090644 8.141809 48 H 2.673388 8.041606 6.637235 8.267307 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961064 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849192 5.674892 6.556675 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459924 6.724305 45 H 7.970156 6.712358 7.409593 9.223245 11.207163 46 H 5.513694 4.974386 4.243026 5.854092 9.416325 47 H 9.700431 8.515537 8.757590 10.637845 13.290393 48 H 7.821894 7.237601 6.324911 7.910476 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409184 4.166874 9.274833 0.000000 45 H 11.589705 9.337878 2.281227 10.236700 0.000000 46 H 8.334678 7.935875 4.777594 7.401128 4.298879 47 H 13.105065 11.246658 4.716159 11.429309 2.459446 48 H 10.351900 10.136512 6.332086 8.996067 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699719069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157133557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2873 1204. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001244 -0.000001736 -0.000001425 2 9 0.000000845 -0.000001207 0.000001028 3 9 -0.000000649 0.000000886 0.000002700 4 8 -0.000000562 0.000000777 0.000000573 5 7 0.000000492 -0.000000512 0.000002160 6 7 0.000000159 -0.000000164 -0.000001371 7 7 -0.000000303 0.000000211 0.000002756 8 7 0.000000203 -0.000000346 0.000004003 9 7 -0.000000842 0.000001227 -0.000003389 10 6 -0.000000000 0.000000059 0.000000595 11 6 0.000000216 -0.000000229 -0.000000590 12 6 0.000000489 -0.000000714 0.000001213 13 6 -0.000000155 0.000000263 0.000001143 14 6 -0.000000381 0.000000559 -0.000001255 15 6 0.000000395 -0.000000625 -0.000001118 16 6 0.000000216 -0.000000388 0.000001425 17 6 -0.000000870 0.000001119 0.000001417 18 6 0.000000622 -0.000000681 -0.000001825 19 6 0.000000052 -0.000000174 0.000001819 20 6 -0.000001010 0.000001327 0.000002043 21 6 0.000000594 -0.000000982 0.000003241 22 6 0.000001164 -0.000001553 -0.000001991 23 6 -0.000000504 0.000000694 0.000002165 24 6 0.000000197 -0.000000301 -0.000002208 25 6 -0.000000089 0.000000104 0.000003714 26 6 0.000000510 -0.000000775 -0.000002832 27 6 -0.000000389 0.000000558 -0.000001834 28 6 0.000000315 -0.000000429 -0.000002990 29 6 -0.000000810 0.000000981 -0.000002276 30 6 -0.000000372 0.000000477 -0.000002784 31 6 -0.000000365 0.000000970 -0.000003248 32 1 0.000000527 -0.000000734 -0.000000578 33 1 0.000000546 -0.000000816 0.000000882 34 1 0.000000937 -0.000001360 0.000001121 35 1 -0.000000737 0.000001075 -0.000001322 36 1 -0.000000593 0.000000837 -0.000000897 37 1 -0.000000219 0.000000355 -0.000002086 38 1 -0.000000606 0.000000809 0.000001299 39 1 -0.000001164 0.000001612 0.000001345 40 1 0.000000460 -0.000000684 0.000002007 41 1 -0.000001455 0.000002002 0.000002294 42 1 0.000000998 -0.000001541 0.000003155 43 1 0.000001538 -0.000002114 -0.000002219 44 1 -0.000000601 0.000000725 0.000004248 45 1 0.000001087 -0.000001442 -0.000003058 46 1 -0.000000625 0.000000955 -0.000001444 47 1 0.000000616 -0.000000747 -0.000003591 48 1 -0.000001124 0.000001673 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000032 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= -6.37D-12 DEPred=-1.47D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00151 0.00263 0.00325 0.00367 0.00633 Eigenvalues --- 0.00697 0.01018 0.01218 0.01462 0.01537 Eigenvalues --- 0.01819 0.01893 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02176 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02223 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02438 Eigenvalues --- 0.02477 0.02511 0.02734 0.03048 0.04056 Eigenvalues --- 0.04902 0.05113 0.05406 0.05618 0.05652 Eigenvalues --- 0.05681 0.05931 0.06231 0.06699 0.06881 Eigenvalues --- 0.07882 0.08506 0.08704 0.09181 0.12558 Eigenvalues --- 0.13929 0.14939 0.15558 0.15964 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16065 0.16111 0.16234 0.16355 0.17260 Eigenvalues --- 0.17793 0.20128 0.20639 0.21695 0.22035 Eigenvalues --- 0.22510 0.22754 0.23088 0.23931 0.24187 Eigenvalues --- 0.24450 0.24688 0.24952 0.25004 0.25178 Eigenvalues --- 0.25306 0.25824 0.25891 0.26424 0.27394 Eigenvalues --- 0.28064 0.28718 0.30718 0.31959 0.32095 Eigenvalues --- 0.32938 0.33669 0.34251 0.34447 0.34453 Eigenvalues --- 0.34582 0.34661 0.34895 0.35204 0.35341 Eigenvalues --- 0.35365 0.35383 0.35462 0.35552 0.35563 Eigenvalues --- 0.35697 0.35917 0.35965 0.36142 0.36271 Eigenvalues --- 0.37316 0.40934 0.41709 0.42269 0.42472 Eigenvalues --- 0.43281 0.44516 0.44998 0.45537 0.45992 Eigenvalues --- 0.46543 0.46609 0.47166 0.47437 0.47716 Eigenvalues --- 0.48824 0.49192 0.49728 0.49900 0.52236 Eigenvalues --- 0.52911 0.53793 0.55143 0.56489 0.61109 Eigenvalues --- 0.63224 0.66900 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.23411186D-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= 1.51164568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 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0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000030 0.000004 NO Predicted change in Energy=-7.544494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632827 2.627173 2 9 0 -3.562654 -1.018481 1.751317 3 9 0 -6.953599 -0.906294 -1.480966 4 8 0 -0.769911 0.275773 -1.203432 5 7 0 -2.139022 1.986200 0.764107 6 7 0 1.556385 -1.068334 0.257610 7 7 0 -1.855432 2.696731 -0.349215 8 7 0 -3.726626 3.486169 0.631542 9 7 0 8.613787 0.927624 -1.746011 10 6 0 -1.497872 -0.216087 -0.101661 11 6 0 -0.873046 -1.582441 0.305181 12 6 0 -1.382050 0.793756 1.068236 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802270 -2.536166 -0.888728 15 6 0 0.489370 -1.405816 0.914330 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417778 -0.208036 -1.772166 18 6 0 2.655987 -0.964112 1.077922 19 6 0 -5.274484 -0.974161 0.158699 20 6 0 -4.752322 -0.367976 -2.134240 21 6 0 -3.261172 2.458895 1.325345 22 6 0 2.411947 -1.233517 2.402317 23 6 0 -5.660325 -0.748648 -1.156123 24 6 0 3.943135 -0.572106 0.491548 25 6 0 -2.836308 3.584682 -0.383302 26 6 0 5.139645 -0.645027 1.221744 27 6 0 3.983029 -0.109322 -0.832986 28 6 0 6.342572 -0.258850 0.652468 29 6 0 5.180569 0.278014 -1.414118 30 6 0 6.367989 0.206206 -0.671361 31 6 0 7.605730 0.603636 -1.263652 32 1 0 -1.530985 -2.008816 1.069292 33 1 0 -0.331573 1.063811 1.198856 34 1 0 -1.765720 0.383494 2.000947 35 1 0 -0.133835 -2.135188 -1.652065 36 1 0 -1.794029 -2.674821 -1.327203 37 1 0 -0.424431 -3.511173 -0.570234 38 1 0 -0.985529 1.225407 -1.277895 39 1 0 -2.686381 0.083470 -2.517744 40 1 0 -5.988707 -1.269842 0.918439 41 1 0 -5.088752 -0.202525 -3.151989 42 1 0 -3.687300 2.036032 2.224046 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900747 4.328117 -1.165722 45 1 0 5.137265 -1.017389 2.241145 46 1 0 3.057591 -0.055995 -1.396304 47 1 0 7.264191 -0.319595 1.222247 48 1 0 5.204238 0.637780 -2.437820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998358 3.468346 6.048722 2.944696 0.000000 6 N 2.562171 5.332748 8.687275 3.058254 4.821074 7 N 5.869775 4.596699 6.344601 2.787307 1.350838 8 N 7.094598 4.644638 5.845493 4.734547 2.188142 9 N 9.345220 12.817345 15.677277 9.421947 11.092528 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593747 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638699 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884035 3.516318 5.730087 4.167387 1.340764 22 C 1.712524 6.013809 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623853 11.078868 5.079829 6.603927 25 C 7.016573 5.125748 6.190785 3.986414 2.087559 26 C 4.702747 8.726392 12.394332 6.453852 7.753179 27 C 4.966849 8.027610 10.984757 4.782883 6.664940 28 C 6.077123 9.994899 13.481798 7.370047 8.774403 29 C 6.285553 9.388547 12.192009 5.954209 7.825533 30 C 6.759501 10.294993 13.392454 7.158041 8.808983 31 C 8.184046 11.681357 14.639030 8.382272 10.049054 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241539 3.883431 7.410398 2.565956 2.075255 34 H 3.293395 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958512 6.931712 2.533495 5.181168 36 H 4.822395 3.917752 5.456418 3.125722 5.120324 37 H 3.893446 4.631582 7.088361 3.855030 5.911125 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780849 3.093390 5.749184 4.832936 2.128631 43 H 2.449393 6.824942 11.106638 6.073502 6.613418 44 H 7.958248 6.126447 6.627522 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959318 8.009216 46 H 4.893369 7.393344 10.047592 3.846692 5.986879 47 H 6.780743 10.862270 14.484375 8.413392 9.692626 48 H 7.109457 9.856494 12.292792 6.111074 8.123672 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602978 10.709124 12.825158 0.000000 10 C 3.191220 2.945105 4.383107 10.308133 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385310 1.549793 13 C 4.631440 3.311423 4.125869 11.733493 1.531781 14 C 3.005309 5.365020 6.865246 10.069504 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529194 16 C 5.501119 4.152310 4.297948 12.858974 2.570162 17 C 5.440809 3.592128 4.418184 12.085072 2.544934 18 C 1.375826 5.982591 7.793715 6.859202 4.382408 19 C 6.832234 5.042156 4.744891 14.146688 3.860733 20 C 6.783158 4.579379 4.853456 13.434365 3.840038 21 C 6.065497 2.199277 1.324123 12.360933 3.507293 22 C 2.314959 6.420927 7.943120 7.768010 4.753079 23 C 7.360825 5.196051 4.986844 14.384302 4.326838 24 C 2.448989 6.709364 8.678389 5.391739 5.484816 25 C 6.430947 1.323532 1.353616 11.833073 4.039379 26 C 3.734768 7.909890 9.799279 4.832232 6.781742 27 C 2.828021 6.495814 8.631985 4.832473 5.530507 28 C 4.870191 8.771893 10.743107 3.509821 7.876744 29 C 4.212129 7.515951 9.685819 3.509862 6.824093 30 C 5.063493 8.598322 10.693781 2.592089 7.897763 31 C 6.457886 9.732977 11.845803 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930005 2.141519 33 H 2.999394 2.717554 4.209044 9.418611 2.165580 34 H 4.022861 3.298845 3.917527 11.048527 2.202772 35 H 2.764396 5.292330 7.051429 9.268794 2.819095 36 H 4.039518 5.460201 6.747548 11.021599 2.763156 37 H 3.252141 6.374535 7.830170 10.137789 3.497060 38 H 3.752379 1.945244 4.033684 9.615335 1.929747 39 H 5.199068 3.496017 4.751681 11.357903 2.709196 40 H 7.576656 5.867248 5.274368 15.005365 4.724257 41 H 7.518833 5.168712 5.456827 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973305 3.908267 43 H 3.358842 7.255807 8.682593 7.738160 5.766177 44 H 7.142379 2.102567 2.149676 12.020174 4.873405 45 H 4.093862 8.330814 10.071813 5.636195 7.082081 46 H 2.452321 5.728149 7.917365 5.653417 4.738562 47 H 5.836966 9.733203 11.646064 3.491064 8.862121 48 H 4.845926 7.644638 9.863804 3.491079 7.148777 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803777 2.523864 3.402082 5.991574 5.401064 22 C 3.912915 4.503779 6.154462 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527726 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469742 6.135883 26 C 6.153965 6.680282 8.288285 6.583074 4.722114 27 C 5.200670 5.763182 6.971310 5.365796 4.115782 28 C 7.344225 7.807089 9.382641 7.655731 5.970266 29 C 6.562281 7.035342 8.236750 6.632496 5.501300 30 C 7.522331 7.964579 9.362869 7.679874 6.298507 31 C 8.895494 9.287306 10.656642 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745431 1.088792 2.861019 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798544 7.183225 6.978359 45 H 6.339644 6.867127 8.570014 6.883376 4.849149 46 H 4.546976 5.148441 6.111415 4.615994 3.709016 47 H 8.285554 8.718988 10.374764 8.627699 6.868252 48 H 7.027575 7.462972 8.476420 6.967909 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090431 6.840392 4.147332 4.709932 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279561 5.198223 4.728679 26 C 9.106651 9.076560 2.508199 10.473418 10.449421 27 C 8.053481 7.460814 2.478564 9.350558 8.835526 28 C 10.293005 10.057130 3.777475 11.649526 11.440031 29 C 9.369776 8.619513 3.758544 10.646587 9.979889 30 C 10.414183 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612839 5.446800 5.718616 34 H 2.909149 4.161200 4.713757 4.189097 5.155994 35 H 4.550843 3.809543 4.075212 5.572532 4.968495 36 H 3.362122 2.986567 5.339830 4.148941 3.837231 37 H 4.552750 4.616870 4.323530 5.521846 5.572831 38 H 3.982395 2.866164 4.858446 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348071 4.591100 7.109975 3.980714 5.090009 43 H 7.567350 8.279028 2.219691 8.921956 9.548458 44 H 5.483710 4.605625 7.994930 5.958429 5.140005 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274647 6.488050 2.666037 8.525522 7.850899 47 H 11.234362 11.094296 4.655296 12.600712 12.476575 48 H 9.697071 8.688939 4.628184 10.915305 10.011832 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860295 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229730 8.000320 0.000000 26 C 8.956494 3.029919 11.059130 1.403616 9.169648 27 C 7.983269 3.768196 9.669924 1.403621 7.768606 28 C 10.003539 4.411548 12.148269 2.425143 10.004869 29 C 9.139140 4.951279 10.892455 2.426007 8.733095 30 C 10.088716 5.212539 12.075888 2.799650 9.808984 31 C 11.324065 6.617389 13.335234 4.228203 10.894853 32 H 4.797869 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775306 6.101355 4.631375 3.889951 34 H 2.645771 4.497635 5.139726 5.981846 4.132604 35 H 6.304824 4.871553 5.719313 4.864154 6.452134 36 H 5.961842 5.803181 4.322922 6.375290 6.415503 37 H 6.876194 4.697746 5.948899 5.370394 7.496884 38 H 3.671091 5.579705 5.075967 5.536580 3.129196 39 H 4.554379 7.206553 3.375023 7.310001 4.103269 40 H 4.637725 8.530779 2.164090 9.965468 5.932836 41 H 5.519939 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922611 4.803417 8.247877 3.149725 43 H 7.584464 1.081201 9.808003 2.945849 8.443437 44 H 3.135173 8.478643 5.778314 8.578896 1.081216 45 H 9.135480 2.738621 11.322615 2.164558 9.573122 46 H 7.325217 4.029011 8.748686 2.148149 7.001339 47 H 10.886409 5.076621 13.148530 3.409852 10.947203 48 H 9.441453 5.892841 11.027405 3.411071 8.806569 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810320 6.134418 8.076448 7.512780 8.386297 33 H 5.731917 4.911253 6.825846 6.150513 7.008375 34 H 7.024890 6.428231 8.244719 7.741106 8.563287 35 H 6.187807 4.660858 7.125684 5.841494 6.979801 36 H 7.661138 6.340381 8.715519 7.574417 8.680378 37 H 6.510370 5.573808 7.606900 6.818072 7.743778 38 H 6.874916 5.163914 7.722071 6.239941 7.448548 39 H 8.704089 6.881614 9.575459 7.946366 9.241526 40 H 11.150005 10.190673 12.375511 11.514747 12.545681 41 H 11.133080 9.363956 12.047914 10.426412 11.729343 42 H 9.279420 8.531233 10.408394 9.745048 10.622640 43 H 2.927565 4.311144 4.259441 5.312236 5.292619 44 H 9.750900 8.196825 10.477835 9.042826 10.155984 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323249 3.300971 0.000000 34 H 9.926235 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775663 37 H 9.049639 2.483865 4.905994 4.855766 1.774300 38 H 8.613741 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621277 3.491036 40 H 13.895329 4.521076 6.125988 4.662506 6.452584 41 H 12.859456 5.808581 6.569948 6.159441 5.525953 42 H 11.905810 4.726938 3.641035 2.544234 6.711961 43 H 6.626641 5.172323 4.590776 5.263125 5.934272 44 H 11.147529 6.857715 4.779914 5.184219 7.047456 45 H 4.583082 6.842640 5.943563 7.047792 6.647636 46 H 4.597639 5.563065 4.413076 5.915977 3.817546 47 H 2.673705 8.957230 7.720750 9.090654 8.141796 48 H 2.673388 8.041613 6.637176 8.267263 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961068 6.180686 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501089 4.303193 42 H 6.195804 7.016110 4.496696 5.224837 4.234370 43 H 6.849190 5.674889 6.556680 8.261252 9.376087 44 H 7.091688 8.242646 3.647939 4.459927 6.724311 45 H 7.970133 6.712322 7.409614 9.223251 11.207164 46 H 5.513731 4.974446 4.242974 5.854083 9.416313 47 H 9.700419 8.515519 8.757603 10.637851 13.290393 48 H 7.821927 7.237652 6.324867 7.910469 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409190 4.166875 9.274837 0.000000 45 H 11.589708 9.337913 2.281240 10.236738 0.000000 46 H 8.334675 7.935808 4.777586 7.401040 4.298879 47 H 13.105070 11.246676 4.716163 11.429330 2.459447 48 H 10.351898 10.136447 6.332077 8.995977 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702569174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159983605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001749 -0.000001333 2 9 0.000000833 -0.000001208 0.000001034 3 9 -0.000000652 0.000000884 0.000002696 4 8 -0.000000521 0.000000727 0.000000660 5 7 0.000000272 -0.000000586 0.000002480 6 7 0.000000107 -0.000000158 -0.000001410 7 7 -0.000000064 0.000000171 0.000002614 8 7 0.000000334 -0.000000664 0.000004188 9 7 -0.000000856 0.000001218 -0.000003393 10 6 -0.000000068 0.000000036 0.000000504 11 6 0.000000095 -0.000000200 -0.000000654 12 6 0.000000523 -0.000000737 0.000001205 13 6 -0.000000290 0.000000249 0.000001152 14 6 -0.000000383 0.000000539 -0.000001307 15 6 0.000000559 -0.000000595 -0.000001150 16 6 0.000000226 -0.000000345 0.000001228 17 6 -0.000000758 0.000001108 0.000001578 18 6 0.000000387 -0.000000742 -0.000001889 19 6 0.000000237 -0.000000183 0.000001981 20 6 -0.000000935 0.000001360 0.000001983 21 6 0.000000533 -0.000000799 0.000003090 22 6 0.000001152 -0.000001570 -0.000001870 23 6 -0.000000645 0.000000672 0.000002159 24 6 0.000000310 -0.000000293 -0.000002148 25 6 -0.000000343 0.000000325 0.000003724 26 6 0.000000672 -0.000000739 -0.000002772 27 6 -0.000000353 0.000000613 -0.000002080 28 6 0.000000289 -0.000000369 -0.000003099 29 6 -0.000000625 0.000000946 -0.000002194 30 6 -0.000000319 0.000000510 -0.000002864 31 6 -0.000000608 0.000000885 -0.000003105 32 1 0.000000564 -0.000000742 -0.000000581 33 1 0.000000576 -0.000000805 0.000000891 34 1 0.000000943 -0.000001339 0.000001090 35 1 -0.000000741 0.000001069 -0.000001307 36 1 -0.000000560 0.000000846 -0.000000871 37 1 -0.000000223 0.000000367 -0.000002078 38 1 -0.000000625 0.000000827 0.000001277 39 1 -0.000001182 0.000001615 0.000001343 40 1 0.000000431 -0.000000691 0.000001990 41 1 -0.000001486 0.000002009 0.000002252 42 1 0.000001088 -0.000001478 0.000003020 43 1 0.000001535 -0.000002120 -0.000002202 44 1 -0.000000568 0.000000713 0.000004232 45 1 0.000001073 -0.000001399 -0.000003052 46 1 -0.000000643 0.000000914 -0.000001434 47 1 0.000000582 -0.000000723 -0.000003577 48 1 -0.000001145 0.000001629 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001464 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 0.000000041 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= -9.09D-13 DEPred=-7.54D-12 R= 1.21D-01 Trust test= 1.21D-01 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00128 0.00224 0.00351 0.00368 0.00644 Eigenvalues --- 0.00694 0.01023 0.01252 0.01458 0.01538 Eigenvalues --- 0.01820 0.01895 0.01927 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02226 Eigenvalues --- 0.02244 0.02253 0.02263 0.02268 0.02436 Eigenvalues --- 0.02478 0.02511 0.02735 0.03040 0.04065 Eigenvalues --- 0.04903 0.05135 0.05426 0.05623 0.05653 Eigenvalues --- 0.05680 0.05928 0.06232 0.06706 0.06871 Eigenvalues --- 0.07880 0.08533 0.08712 0.09191 0.12610 Eigenvalues --- 0.14378 0.14945 0.15570 0.15968 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16064 0.16111 0.16264 0.16352 0.17253 Eigenvalues --- 0.17832 0.20126 0.20667 0.21740 0.22044 Eigenvalues --- 0.22541 0.22761 0.23179 0.23955 0.24200 Eigenvalues --- 0.24489 0.24699 0.24958 0.25002 0.25183 Eigenvalues --- 0.25317 0.25839 0.25932 0.26475 0.27422 Eigenvalues --- 0.28053 0.28693 0.30731 0.32018 0.32231 Eigenvalues --- 0.32954 0.33697 0.34247 0.34452 0.34461 Eigenvalues --- 0.34592 0.34679 0.34886 0.35260 0.35341 Eigenvalues --- 0.35367 0.35402 0.35467 0.35552 0.35583 Eigenvalues --- 0.35701 0.35924 0.35972 0.36169 0.36293 Eigenvalues --- 0.37322 0.41070 0.41698 0.42339 0.42528 Eigenvalues --- 0.43296 0.44616 0.45097 0.45604 0.46094 Eigenvalues --- 0.46557 0.46765 0.47330 0.47453 0.47769 Eigenvalues --- 0.49149 0.49227 0.49772 0.50052 0.52251 Eigenvalues --- 0.53110 0.53842 0.55462 0.56539 0.61185 Eigenvalues --- 0.63247 0.67029 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.29964933D-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: 0.34378 0.65622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 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0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 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-0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96778 -0.00000 -0.00003 0.00000 -0.00003 -2.96780 D90 0.17585 -0.00000 -0.00003 0.00000 -0.00003 0.17582 D91 0.18837 -0.00000 -0.00003 0.00000 -0.00003 0.18834 D92 -2.95119 -0.00000 -0.00003 0.00000 -0.00003 -2.95122 D93 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.559983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632821 2.627171 2 9 0 -3.562656 -1.018490 1.751312 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769910 0.275783 -1.203426 5 7 0 -2.139029 1.986199 0.764119 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855441 2.696735 -0.349200 8 7 0 -3.726637 3.486163 0.631558 9 7 0 8.613793 0.927603 -1.746020 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305178 12 6 0 -1.382055 0.793755 1.068243 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888735 15 6 0 0.489371 -1.405813 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974165 0.158691 20 6 0 -4.752318 -0.367968 -2.134244 21 6 0 -3.261181 2.458888 1.325358 22 6 0 2.411947 -1.233511 2.402316 23 6 0 -5.660323 -0.748647 -1.156130 24 6 0 3.943138 -0.572107 0.491547 25 6 0 -2.836320 3.584684 -0.383284 26 6 0 5.139643 -0.644996 1.221754 27 6 0 3.983037 -0.109357 -0.833000 28 6 0 6.342570 -0.258825 0.652475 29 6 0 5.180578 0.277973 -1.414133 30 6 0 6.367993 0.206195 -0.671367 31 6 0 7.605736 0.603620 -1.263659 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331578 1.063812 1.198865 34 1 0 -1.765725 0.383488 2.000952 35 1 0 -0.133833 -2.135175 -1.652070 36 1 0 -1.794025 -2.674812 -1.327211 37 1 0 -0.424425 -3.511165 -0.570244 38 1 0 -0.985531 1.225417 -1.277886 39 1 0 -2.686378 0.083483 -2.517743 40 1 0 -5.988707 -1.269851 0.918429 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687308 2.036021 2.224057 43 1 0 3.095249 -1.209149 3.239873 44 1 0 -2.900760 4.328121 -1.165701 45 1 0 5.137259 -1.017329 2.241165 46 1 0 3.057602 -0.056054 -1.396326 47 1 0 7.264185 -0.319546 1.222264 48 1 0 5.204252 0.637712 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998352 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821080 7 N 5.869769 4.596697 6.344597 2.787308 1.350838 8 N 7.094592 4.644636 5.845489 4.734548 2.188142 9 N 9.345221 12.817352 15.677277 9.421951 11.092547 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593741 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391092 2.829680 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884029 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016567 5.125746 6.190781 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753172 27 C 4.966850 8.027619 10.984759 4.782892 6.664971 28 C 6.077123 9.994900 13.481798 7.370044 8.774402 29 C 6.285554 9.388557 12.192011 5.954218 7.825565 30 C 6.759502 10.294999 13.392454 7.158044 8.808999 31 C 8.184047 11.681363 14.639030 8.382276 10.049072 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565955 2.075255 34 H 3.293391 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917750 5.456416 3.125724 5.120323 37 H 3.893451 4.631581 7.088360 3.855030 5.911125 38 H 5.145137 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780843 3.093390 5.749185 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073498 6.613416 44 H 7.958242 6.126444 6.627517 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959310 8.009195 46 H 4.893370 7.393357 10.047595 3.846710 5.986927 47 H 6.780743 10.862270 14.484374 8.413387 9.692616 48 H 7.109459 9.856506 12.292795 6.111088 8.123716 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709145 12.825183 0.000000 10 C 3.191223 2.945104 4.383107 10.308138 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385324 1.549793 13 C 4.631442 3.311421 4.125868 11.733496 1.531781 14 C 3.005306 5.365021 6.865245 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152308 4.297946 12.858978 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146691 3.860733 20 C 6.783158 4.579376 4.853454 13.434365 3.840038 21 C 6.065504 2.199277 1.324123 12.360955 3.507293 22 C 2.314959 6.420925 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986841 14.384303 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833098 4.039379 26 C 3.734770 7.909884 9.799272 4.832232 6.781740 27 C 2.828019 6.495848 8.632021 4.832472 5.530517 28 C 4.870192 8.771891 10.743106 3.509821 7.876743 29 C 4.212127 7.515987 9.685857 3.509862 6.824103 30 C 5.063493 8.598340 10.693801 2.592089 7.897767 31 C 6.457886 9.732997 11.845825 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999402 2.717555 4.209044 9.418628 2.165580 34 H 4.022866 3.298845 3.917527 11.048540 2.202772 35 H 2.764394 5.292331 7.051429 9.268786 2.819095 36 H 4.039517 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137776 3.497060 38 H 3.752383 1.945245 4.033685 9.615345 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867246 5.274365 15.005369 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973326 3.908267 43 H 3.358842 7.255805 8.682591 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020201 4.873404 45 H 4.093866 8.330793 10.071789 5.636195 7.082075 46 H 2.452316 5.728204 7.917419 5.653417 4.738578 47 H 5.836968 9.733192 11.646053 3.491064 8.862118 48 H 4.845923 7.644690 9.863858 3.491079 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522070 24 C 4.924542 5.527733 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763207 6.971316 5.365780 4.115781 28 C 7.344226 7.807088 9.382641 7.655734 5.970267 29 C 6.562278 7.035366 8.236756 6.632481 5.501299 30 C 7.522331 7.964591 9.362872 7.679868 6.298507 31 C 8.895493 9.287319 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339648 6.867112 8.570010 6.883391 4.849152 46 H 4.546971 5.148479 6.111425 4.615967 3.709013 47 H 8.285557 8.718981 10.374761 8.627707 6.868254 48 H 7.027571 7.463005 8.476430 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840396 4.147331 4.709932 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602941 4.080655 7.279566 5.198219 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053488 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619517 3.758545 10.646592 9.979891 30 C 10.414187 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155994 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109979 3.980714 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605622 7.994935 5.958424 5.140000 45 H 9.245809 9.484219 2.740926 10.618048 10.833726 46 H 7.274657 6.488056 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697081 8.688944 4.628184 10.915312 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229726 8.000330 0.000000 26 C 8.956488 3.029918 11.059129 1.403617 9.169641 27 C 7.983301 3.768198 9.669928 1.403621 7.768643 28 C 10.003538 4.411548 12.148268 2.425143 10.004868 29 C 9.139174 4.951281 10.892458 2.426007 8.733134 30 C 10.088733 5.212540 12.075889 2.799651 9.809004 31 C 11.324085 6.617391 13.335235 4.228203 10.894876 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631385 3.889952 34 H 2.645771 4.497635 5.139727 5.981854 4.132603 35 H 6.304824 4.871554 5.719311 4.864151 6.452135 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697748 5.948899 5.370389 7.496883 38 H 3.671092 5.579702 5.075966 5.536584 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637724 8.530781 2.164090 9.965471 5.932833 41 H 5.519939 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922610 4.803418 8.247886 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778308 8.578907 1.081216 45 H 9.135457 2.738618 11.322613 2.164558 9.573098 46 H 7.325266 4.029014 8.748691 2.148149 7.001396 47 H 10.886398 5.076620 13.148528 3.409852 10.947191 48 H 9.441501 5.892844 11.027410 3.411071 8.806626 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512777 8.386296 33 H 5.731911 4.911284 6.825845 6.150542 7.008390 34 H 7.024886 6.428254 8.244720 7.741128 8.563299 35 H 6.187814 4.660840 7.125687 5.841477 6.979794 36 H 7.661144 6.340367 8.715522 7.574403 8.680373 37 H 6.510379 5.573784 7.606904 6.818048 7.743768 38 H 6.874911 5.163934 7.722068 6.239961 7.448557 39 H 8.704086 6.881616 9.575456 7.946369 9.241526 40 H 11.150005 10.190679 12.375512 11.514753 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279414 8.531262 10.408393 9.745079 10.622656 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750893 8.196863 10.477834 9.042867 10.156005 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323265 3.300970 0.000000 34 H 9.926248 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501188 4.743113 4.520029 1.775663 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613750 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895332 4.521077 6.125988 4.662506 6.452582 41 H 12.859454 5.808582 6.569947 6.159442 5.525951 42 H 11.905829 4.726938 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590774 5.263124 5.934273 44 H 11.147554 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943544 7.047778 6.647651 46 H 4.597639 5.563060 4.413123 5.916010 3.817513 47 H 2.673705 8.957232 7.720741 9.090648 8.141804 48 H 2.673388 8.041608 6.637216 8.267292 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672330 2.394606 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234370 43 H 6.849191 5.674890 6.556677 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724307 45 H 7.970148 6.712345 7.409601 9.223247 11.207164 46 H 5.513707 4.974407 4.243009 5.854089 9.416321 47 H 9.700426 8.515530 8.757596 10.637847 13.290393 48 H 7.821905 7.237618 6.324896 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409186 4.166874 9.274835 0.000000 45 H 11.589706 9.337891 2.281231 10.236714 0.000000 46 H 8.334677 7.935853 4.777591 7.401099 4.298879 47 H 13.105067 11.246666 4.716161 11.429318 2.459447 48 H 10.351899 10.136490 6.332083 8.996037 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700428869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157843333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001259 -0.000001736 -0.000001395 2 9 0.000000840 -0.000001206 0.000001017 3 9 -0.000000670 0.000000884 0.000002692 4 8 -0.000000553 0.000000768 0.000000583 5 7 0.000000401 -0.000000550 0.000002300 6 7 0.000000158 -0.000000165 -0.000001392 7 7 -0.000000204 0.000000191 0.000002692 8 7 0.000000279 -0.000000457 0.000004030 9 7 -0.000000803 0.000001237 -0.000003407 10 6 -0.000000031 0.000000040 0.000000573 11 6 0.000000173 -0.000000222 -0.000000601 12 6 0.000000501 -0.000000730 0.000001202 13 6 -0.000000204 0.000000259 0.000001156 14 6 -0.000000382 0.000000557 -0.000001262 15 6 0.000000436 -0.000000615 -0.000001134 16 6 0.000000238 -0.000000371 0.000001365 17 6 -0.000000824 0.000001116 0.000001480 18 6 0.000000548 -0.000000692 -0.000001834 19 6 0.000000097 -0.000000176 0.000001855 20 6 -0.000000993 0.000001337 0.000002015 21 6 0.000000582 -0.000000913 0.000003185 22 6 0.000001156 -0.000001564 -0.000001953 23 6 -0.000000524 0.000000684 0.000002186 24 6 0.000000220 -0.000000298 -0.000002205 25 6 -0.000000222 0.000000207 0.000003740 26 6 0.000000583 -0.000000760 -0.000002824 27 6 -0.000000360 0.000000579 -0.000001898 28 6 0.000000331 -0.000000369 -0.000003133 29 6 -0.000000658 0.000000973 -0.000002211 30 6 -0.000000300 0.000000497 -0.000002820 31 6 -0.000000639 0.000000884 -0.000003116 32 1 0.000000533 -0.000000734 -0.000000578 33 1 0.000000561 -0.000000808 0.000000884 34 1 0.000000940 -0.000001353 0.000001113 35 1 -0.000000737 0.000001075 -0.000001319 36 1 -0.000000585 0.000000839 -0.000000893 37 1 -0.000000218 0.000000357 -0.000002085 38 1 -0.000000608 0.000000817 0.000001294 39 1 -0.000001170 0.000001615 0.000001341 40 1 0.000000454 -0.000000686 0.000002001 41 1 -0.000001464 0.000002005 0.000002282 42 1 0.000001026 -0.000001528 0.000003111 43 1 0.000001538 -0.000002115 -0.000002216 44 1 -0.000000584 0.000000714 0.000004246 45 1 0.000001076 -0.000001432 -0.000003042 46 1 -0.000000639 0.000000939 -0.000001446 47 1 0.000000581 -0.000000738 -0.000003591 48 1 -0.000001138 0.000001646 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000007 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= -1.00D-11 DEPred=-1.56D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00151 0.00242 0.00335 0.00362 0.00635 Eigenvalues --- 0.00695 0.01020 0.01222 0.01458 0.01537 Eigenvalues --- 0.01819 0.01895 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02223 Eigenvalues --- 0.02245 0.02253 0.02263 0.02268 0.02437 Eigenvalues --- 0.02480 0.02511 0.02732 0.03047 0.04061 Eigenvalues --- 0.04904 0.05124 0.05407 0.05618 0.05653 Eigenvalues --- 0.05681 0.05931 0.06231 0.06701 0.06878 Eigenvalues --- 0.07885 0.08511 0.08712 0.09183 0.12559 Eigenvalues --- 0.13946 0.14926 0.15590 0.15966 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16061 0.16110 0.16232 0.16355 0.17261 Eigenvalues --- 0.17800 0.20155 0.20635 0.21745 0.22031 Eigenvalues --- 0.22511 0.22755 0.23105 0.23936 0.24204 Eigenvalues --- 0.24464 0.24702 0.24949 0.25004 0.25182 Eigenvalues --- 0.25322 0.25830 0.25907 0.26428 0.27402 Eigenvalues --- 0.28065 0.28712 0.30740 0.31992 0.32139 Eigenvalues --- 0.32946 0.33667 0.34250 0.34449 0.34453 Eigenvalues --- 0.34581 0.34662 0.34894 0.35210 0.35340 Eigenvalues --- 0.35366 0.35387 0.35464 0.35552 0.35569 Eigenvalues --- 0.35702 0.35918 0.35969 0.36159 0.36275 Eigenvalues --- 0.37329 0.40830 0.41692 0.42312 0.42527 Eigenvalues --- 0.43294 0.44523 0.45025 0.45573 0.46005 Eigenvalues --- 0.46548 0.46642 0.47164 0.47438 0.47719 Eigenvalues --- 0.48907 0.49217 0.49725 0.49908 0.52242 Eigenvalues --- 0.53023 0.53817 0.55195 0.56516 0.61153 Eigenvalues --- 0.63218 0.66913 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.77220682D-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= 1.50575340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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-3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.881298D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627172 2 9 0 -3.562656 -1.018491 1.751312 3 9 0 -6.953595 -0.906295 -1.480978 4 8 0 -0.769910 0.275785 -1.203424 5 7 0 -2.139031 1.986199 0.764120 6 7 0 1.556388 -1.068331 0.257609 7 7 0 -1.855442 2.696736 -0.349198 8 7 0 -3.726640 3.486163 0.631559 9 7 0 8.613794 0.927600 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305178 12 6 0 -1.382056 0.793756 1.068244 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536157 -0.888735 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208027 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974166 0.158690 20 6 0 -4.752318 -0.367968 -2.134245 21 6 0 -3.261183 2.458887 1.325359 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748647 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836322 3.584684 -0.383283 26 6 0 5.139643 -0.644994 1.221754 27 6 0 3.983038 -0.109360 -0.833001 28 6 0 6.342571 -0.258824 0.652476 29 6 0 5.180579 0.277969 -1.414135 30 6 0 6.367994 0.206193 -0.671367 31 6 0 7.605736 0.603617 -1.263660 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331579 1.063812 1.198867 34 1 0 -1.765726 0.383487 2.000953 35 1 0 -0.133832 -2.135173 -1.652071 36 1 0 -1.794024 -2.674811 -1.327211 37 1 0 -0.424424 -3.511164 -0.570245 38 1 0 -0.985532 1.225418 -1.277885 39 1 0 -2.686377 0.083485 -2.517742 40 1 0 -5.988707 -1.269853 0.918427 41 1 0 -5.088747 -0.202512 -3.151994 42 1 0 -3.687310 2.036019 2.224058 43 1 0 3.095249 -1.209147 3.239873 44 1 0 -2.900762 4.328121 -1.165699 45 1 0 5.137259 -1.017324 2.241167 46 1 0 3.057604 -0.056058 -1.396327 47 1 0 7.264185 -0.319543 1.222264 48 1 0 5.204253 0.637706 -2.437848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998351 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821081 7 N 5.869768 4.596698 6.344597 2.787308 1.350838 8 N 7.094591 4.644636 5.845489 4.734548 2.188142 9 N 9.345221 12.817353 15.677277 9.421952 11.092550 10 C 3.815773 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884028 3.516317 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603938 25 C 7.016566 5.125746 6.190781 3.986414 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753173 27 C 4.966850 8.027621 10.984759 4.782893 6.664975 28 C 6.077123 9.994901 13.481798 7.370044 8.774403 29 C 6.285554 9.388558 12.192011 5.954219 7.825569 30 C 6.759502 10.295000 13.392454 7.158044 8.809002 31 C 8.184047 11.681365 14.639030 8.382276 10.049075 32 H 2.797424 2.360847 6.092958 3.311170 4.052529 33 H 3.241531 3.883432 7.410397 2.565955 2.075255 34 H 3.293390 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958510 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893452 4.631581 7.088360 3.855030 5.911125 38 H 5.145136 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780842 3.093390 5.749184 4.832937 2.128631 43 H 2.449393 6.824944 11.106639 6.073497 6.613416 44 H 7.958241 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959309 8.009195 46 H 4.893371 7.393358 10.047595 3.846712 5.986932 47 H 6.780743 10.862270 14.484374 8.413386 9.692616 48 H 7.109459 9.856508 12.292795 6.111089 8.123721 6 7 8 9 10 6 N 0.000000 7 N 5.117082 0.000000 8 N 6.985244 2.255318 0.000000 9 N 7.602977 10.709149 12.825188 0.000000 10 C 3.191223 2.945104 4.383107 10.308139 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385327 1.549793 13 C 4.631442 3.311421 4.125868 11.733497 1.531781 14 C 3.005306 5.365021 6.865245 10.069495 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501121 4.152308 4.297945 12.858979 2.570162 17 C 5.440810 3.592126 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146691 3.860733 20 C 6.783158 4.579376 4.853453 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360959 3.507293 22 C 2.314959 6.420925 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986841 14.384303 4.326838 24 C 2.448988 6.709376 8.678401 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833102 4.039379 26 C 3.734770 7.909884 9.799273 4.832232 6.781740 27 C 2.828019 6.495852 8.632025 4.832472 5.530518 28 C 4.870192 8.771893 10.743107 3.509821 7.876744 29 C 4.212127 7.515991 9.685862 3.509862 6.824104 30 C 5.063493 8.598343 10.693804 2.592089 7.897768 31 C 6.457886 9.733000 11.845829 1.163537 9.214003 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418631 2.165580 34 H 4.022868 3.298845 3.917527 11.048543 2.202772 35 H 2.764393 5.292331 7.051429 9.268785 2.819095 36 H 4.039516 5.460201 6.747546 11.021590 2.763156 37 H 3.252136 6.374535 7.830169 10.137774 3.497060 38 H 3.752383 1.945245 4.033685 9.615347 1.929747 39 H 5.199068 3.496015 4.751680 11.357903 2.709196 40 H 7.576658 5.867246 5.274365 15.005370 4.724257 41 H 7.518833 5.168709 5.456824 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973329 3.908267 43 H 3.358842 7.255804 8.682592 7.738163 5.766175 44 H 7.142387 2.102567 2.149676 12.020205 4.873404 45 H 4.093866 8.330792 10.071788 5.636195 7.082075 46 H 2.452315 5.728209 7.917425 5.653417 4.738580 47 H 5.836968 9.733193 11.646054 3.491064 8.862118 48 H 4.845923 7.644695 9.863864 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153967 6.680279 8.288284 6.583080 4.722116 27 C 5.200667 5.763210 6.971317 5.365779 4.115781 28 C 7.344226 7.807089 9.382641 7.655734 5.970267 29 C 6.562278 7.035369 8.236757 6.632479 5.501299 30 C 7.522331 7.964593 9.362873 7.679867 6.298507 31 C 8.895493 9.287321 10.656646 8.982942 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238409 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339648 6.867112 8.570010 6.883392 4.849152 46 H 4.546970 5.148483 6.111427 4.615965 3.709013 47 H 8.285557 8.718982 10.374761 8.627707 6.868254 48 H 7.027571 7.463009 8.476431 6.967885 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090430 6.840398 4.147331 4.709931 22 C 6.648543 7.243176 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602941 4.080654 7.279567 5.198219 4.728674 26 C 9.106651 9.076558 2.508199 10.473418 10.449419 27 C 8.053489 7.460818 2.478564 9.350564 8.835528 28 C 10.293006 10.057128 3.777475 11.649527 11.440029 29 C 9.369784 8.619517 3.758544 10.646593 9.979891 30 C 10.414188 9.856197 4.267153 11.731560 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155994 35 H 4.550841 3.809541 4.075211 5.572529 4.968493 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866163 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591100 7.109981 3.980713 5.090009 43 H 7.567352 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958424 5.139999 45 H 9.245809 9.484219 2.740926 10.618048 10.833726 46 H 7.274658 6.488057 2.666037 8.525530 7.850903 47 H 11.234361 11.094293 4.655296 12.600712 12.476572 48 H 9.697082 8.688945 4.628184 10.915313 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229726 8.000332 0.000000 26 C 8.956489 3.029918 11.059129 1.403617 9.169642 27 C 7.983305 3.768198 9.669928 1.403621 7.768647 28 C 10.003540 4.411548 12.148268 2.425143 10.004869 29 C 9.139178 4.951282 10.892458 2.426007 8.733139 30 C 10.088736 5.212540 12.075890 2.799650 9.809007 31 C 11.324089 6.617391 13.335235 4.228203 10.894880 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631387 3.889952 34 H 2.645771 4.497636 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452134 36 H 5.961841 5.803182 4.322920 6.375287 6.415502 37 H 6.876193 4.697748 5.948898 5.370387 7.496883 38 H 3.671092 5.579702 5.075966 5.536585 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637724 8.530782 2.164090 9.965472 5.932833 41 H 5.519938 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922610 4.803417 8.247888 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778308 8.578909 1.081216 45 H 9.135457 2.738618 11.322614 2.164558 9.573097 46 H 7.325271 4.029014 8.748692 2.148149 7.001401 47 H 10.886399 5.076620 13.148528 3.409852 10.947192 48 H 9.441506 5.892844 11.027410 3.411071 8.806632 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731912 4.911287 6.825847 6.150546 7.008392 34 H 7.024887 6.428257 8.244721 7.741131 8.563301 35 H 6.187814 4.660839 7.125687 5.841476 6.979793 36 H 7.661144 6.340366 8.715522 7.574402 8.680372 37 H 6.510379 5.573781 7.606904 6.818045 7.743766 38 H 6.874911 5.163937 7.722069 6.239963 7.448558 39 H 8.704086 6.881617 9.575456 7.946369 9.241526 40 H 11.150006 10.190679 12.375513 11.514753 12.545685 41 H 11.133078 9.363957 12.047912 10.426412 11.729341 42 H 9.279415 8.531266 10.408395 9.745083 10.622659 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750893 8.196867 10.477835 9.042872 10.156008 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323268 3.300970 0.000000 34 H 9.926251 2.578027 1.778472 0.000000 35 H 8.219048 3.061663 4.289576 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775663 37 H 9.049626 2.483865 4.905995 4.855765 1.774300 38 H 8.613752 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621277 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159441 5.525951 42 H 11.905832 4.726937 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590773 5.263125 5.934273 44 H 11.147558 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842645 5.943543 7.047778 6.647652 46 H 4.597639 5.563060 4.413129 5.916014 3.817511 47 H 2.673705 8.957233 7.720742 9.090649 8.141804 48 H 2.673388 8.041608 6.637221 8.267296 6.066421 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224837 4.234370 43 H 6.849191 5.674891 6.556677 8.261249 9.376089 44 H 7.091687 8.242646 3.647939 4.459924 6.724307 45 H 7.970148 6.712346 7.409600 9.223246 11.207164 46 H 5.513705 4.974403 4.243012 5.854089 9.416322 47 H 9.700427 8.515530 8.757596 10.637847 13.290394 48 H 7.821903 7.237615 6.324900 7.910474 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587232 0.000000 44 H 5.409185 4.166874 9.274835 0.000000 45 H 11.589706 9.337891 2.281231 10.236713 0.000000 46 H 8.334677 7.935858 4.777592 7.401104 4.298879 47 H 13.105066 11.246667 4.716161 11.429318 2.459447 48 H 10.351899 10.136495 6.332083 8.996044 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700129760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157544214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001287 -0.000001756 -0.000001385 2 9 0.000000841 -0.000001189 0.000001029 3 9 -0.000000720 0.000000891 0.000002688 4 8 -0.000000562 0.000000749 0.000000575 5 7 0.000000153 -0.000000517 0.000002497 6 7 0.000000059 -0.000000148 -0.000001437 7 7 -0.000000103 0.000000110 0.000002579 8 7 0.000000336 -0.000000572 0.000004202 9 7 -0.000000829 0.000001262 -0.000003387 10 6 -0.000000083 0.000000017 0.000000574 11 6 0.000000129 -0.000000216 -0.000000618 12 6 0.000000523 -0.000000749 0.000001183 13 6 -0.000000270 0.000000245 0.000001137 14 6 -0.000000383 0.000000562 -0.000001266 15 6 0.000000555 -0.000000596 -0.000001162 16 6 0.000000282 -0.000000341 0.000001245 17 6 -0.000000747 0.000001085 0.000001586 18 6 0.000000412 -0.000000719 -0.000001877 19 6 0.000000126 -0.000000157 0.000001910 20 6 -0.000000958 0.000001339 0.000001976 21 6 0.000000656 -0.000000885 0.000003144 22 6 0.000001126 -0.000001607 -0.000001807 23 6 -0.000000532 0.000000675 0.000002222 24 6 0.000000315 -0.000000295 -0.000002184 25 6 -0.000000284 0.000000297 0.000003671 26 6 0.000000716 -0.000000803 -0.000002781 27 6 -0.000000378 0.000000648 -0.000002017 28 6 0.000000313 -0.000000346 -0.000003287 29 6 -0.000000479 0.000001022 -0.000002127 30 6 -0.000000238 0.000000527 -0.000002855 31 6 -0.000000796 0.000000816 -0.000003048 32 1 0.000000543 -0.000000733 -0.000000575 33 1 0.000000570 -0.000000803 0.000000883 34 1 0.000000951 -0.000001336 0.000001100 35 1 -0.000000743 0.000001064 -0.000001308 36 1 -0.000000571 0.000000842 -0.000000887 37 1 -0.000000221 0.000000357 -0.000002083 38 1 -0.000000596 0.000000820 0.000001287 39 1 -0.000001186 0.000001599 0.000001338 40 1 0.000000448 -0.000000675 0.000001999 41 1 -0.000001478 0.000002000 0.000002266 42 1 0.000001070 -0.000001479 0.000003032 43 1 0.000001552 -0.000002113 -0.000002214 44 1 -0.000000577 0.000000727 0.000004217 45 1 0.000001058 -0.000001463 -0.000003057 46 1 -0.000000678 0.000000949 -0.000001432 47 1 0.000000558 -0.000000764 -0.000003589 48 1 -0.000001172 0.000001660 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000061 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 Trust test= 0.00D+00 RLast= 4.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00265 0.00338 0.00474 0.00641 Eigenvalues --- 0.00705 0.01014 0.01223 0.01470 0.01537 Eigenvalues --- 0.01830 0.01893 0.01932 0.02051 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02173 0.02179 Eigenvalues --- 0.02182 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02245 0.02254 0.02265 0.02268 0.02425 Eigenvalues --- 0.02472 0.02510 0.02740 0.03053 0.04033 Eigenvalues --- 0.04897 0.05041 0.05407 0.05619 0.05652 Eigenvalues --- 0.05681 0.05937 0.06217 0.06697 0.06923 Eigenvalues --- 0.07866 0.08499 0.08704 0.09184 0.12424 Eigenvalues --- 0.13969 0.14907 0.15389 0.15967 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16062 0.16109 0.16244 0.16346 0.17224 Eigenvalues --- 0.17801 0.20050 0.20703 0.21506 0.22028 Eigenvalues --- 0.22516 0.22743 0.23034 0.23859 0.24158 Eigenvalues --- 0.24394 0.24708 0.24958 0.25006 0.25191 Eigenvalues --- 0.25308 0.25837 0.25911 0.26413 0.27388 Eigenvalues --- 0.28051 0.28663 0.30710 0.31971 0.32148 Eigenvalues --- 0.32893 0.33667 0.34225 0.34452 0.34452 Eigenvalues --- 0.34582 0.34660 0.34887 0.35197 0.35338 Eigenvalues --- 0.35367 0.35382 0.35463 0.35551 0.35563 Eigenvalues --- 0.35695 0.35920 0.35966 0.36148 0.36267 Eigenvalues --- 0.37289 0.40784 0.41680 0.42194 0.42431 Eigenvalues --- 0.43304 0.44556 0.45007 0.45473 0.45951 Eigenvalues --- 0.46555 0.46608 0.47226 0.47445 0.47724 Eigenvalues --- 0.48850 0.49202 0.49737 0.49868 0.52236 Eigenvalues --- 0.52887 0.53780 0.55092 0.56481 0.61112 Eigenvalues --- 0.63214 0.66733 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.55259107D-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= 1.63984469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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0.00000 0.00000 2.10887 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08932 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 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0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12118 D105 3.13346 -0.00000 0.00000 -0.00001 -0.00001 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.246105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632863 2.627166 2 9 0 -3.562644 -1.018443 1.751334 3 9 0 -6.953612 -0.906280 -1.480926 4 8 0 -0.769914 0.275744 -1.203455 5 7 0 -2.138993 1.986201 0.764081 6 7 0 1.556379 -1.068344 0.257608 7 7 0 -1.855410 2.696719 -0.349251 8 7 0 -3.726591 3.486176 0.631513 9 7 0 8.613769 0.927697 -1.745975 10 6 0 -1.497869 -0.216099 -0.101674 11 6 0 -0.873052 -1.582454 0.305177 12 6 0 -1.382027 0.793755 1.068213 13 6 0 -2.971758 -0.418658 -0.466329 14 6 0 -0.802281 -2.536187 -0.888727 15 6 0 0.489365 -1.405835 0.914326 16 6 0 -3.934343 -0.803607 0.467679 17 6 0 -3.417787 -0.208058 -1.772164 18 6 0 2.655980 -0.964128 1.077921 19 6 0 -5.274486 -0.974134 0.158727 20 6 0 -4.752335 -0.367992 -2.134226 21 6 0 -3.261137 2.458908 1.325323 22 6 0 2.411943 -1.233548 2.402313 23 6 0 -5.660335 -0.748640 -1.156095 24 6 0 3.943128 -0.572109 0.491553 25 6 0 -2.836282 3.584675 -0.383340 26 6 0 5.139643 -0.645072 1.221735 27 6 0 3.983013 -0.109265 -0.832961 28 6 0 6.342567 -0.258877 0.652466 29 6 0 5.180550 0.278089 -1.414085 30 6 0 6.367975 0.206239 -0.671342 31 6 0 7.605714 0.603691 -1.263624 32 1 0 -1.530994 -2.008821 1.069290 33 1 0 -0.331545 1.063803 1.198816 34 1 0 -1.765687 0.383506 2.000934 35 1 0 -0.133839 -2.135221 -1.652063 36 1 0 -1.794040 -2.674833 -1.327205 37 1 0 -0.424455 -3.511196 -0.570225 38 1 0 -0.985525 1.225379 -1.277926 39 1 0 -2.686393 0.083429 -2.517752 40 1 0 -5.988706 -1.269795 0.918478 41 1 0 -5.088771 -0.202556 -3.151975 42 1 0 -3.687258 2.036055 2.224032 43 1 0 3.095246 -1.209190 3.239869 44 1 0 -2.900723 4.328101 -1.165767 45 1 0 5.137268 -1.017483 2.241118 46 1 0 3.057569 -0.055908 -1.396268 47 1 0 7.264191 -0.319655 1.222234 48 1 0 5.204214 0.637902 -2.437772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454890 0.000000 3 F 8.771150 4.686016 0.000000 4 O 4.545636 4.266736 6.301769 0.000000 5 N 4.998374 3.468333 6.048724 2.944697 0.000000 6 N 2.562172 5.332738 8.687273 3.058254 4.821051 7 N 5.869796 4.596687 6.344601 2.787308 1.350838 8 N 7.094611 4.644617 5.845488 4.734545 2.188142 9 N 9.345217 12.817319 15.677279 9.421936 11.092462 10 C 3.815786 2.888025 5.669553 1.409166 2.451672 11 C 2.840274 3.105380 6.373428 2.395727 3.814250 12 C 3.593761 2.916471 6.358521 2.409044 1.444791 13 C 4.998401 2.372112 4.137916 2.423564 2.826792 14 C 3.952731 4.110118 6.391101 2.829675 4.997056 15 C 1.749178 4.155650 7.834839 2.983033 4.293803 16 C 5.235026 1.353545 3.594940 3.737820 3.330791 17 C 6.233277 3.618389 3.615853 2.751132 3.589237 18 C 2.536731 6.255215 9.944612 4.298687 5.638680 19 C 6.554750 2.338538 2.347878 4.869179 4.354463 20 C 7.394406 4.115340 2.358427 4.140098 4.557627 21 C 5.884045 3.516299 5.730087 4.167387 1.340765 22 C 1.712524 6.013795 10.143977 5.040212 5.810474 23 C 7.505976 3.595309 1.342733 4.996781 4.854511 24 C 3.975729 7.623835 11.078867 5.079829 6.603894 25 C 7.016592 5.125732 6.190782 3.986413 2.087559 26 C 4.702747 8.726378 12.394330 6.453860 7.753166 27 C 4.966847 8.027585 10.984756 4.782866 6.664869 28 C 6.077122 9.994881 13.481798 7.370051 8.774378 29 C 6.285551 9.388520 12.192010 5.954191 7.825456 30 C 6.759499 10.294970 13.392454 7.158033 8.808928 31 C 8.184043 11.681331 14.639031 8.382262 10.048992 32 H 2.797422 2.360854 6.092945 3.311170 4.052532 33 H 3.241567 3.883429 7.410399 2.565952 2.075254 34 H 3.293398 2.292774 6.379770 3.357273 2.058591 35 H 4.400735 4.958528 6.931730 2.533494 5.181169 36 H 4.822390 3.917778 5.456427 3.125708 5.120323 37 H 3.893433 4.631596 7.088361 3.855028 5.911125 38 H 5.145162 4.566475 6.340603 0.976647 2.465590 39 H 6.427004 4.495223 4.501521 2.331792 3.832834 40 H 6.972931 2.577326 2.611575 5.841839 5.044367 41 H 8.347113 5.199728 2.601012 4.762146 5.369110 42 H 5.780852 3.093368 5.749184 4.832934 2.128630 43 H 2.449393 6.824926 11.106629 6.073517 6.613418 44 H 7.958269 6.126430 6.627518 4.578577 3.128744 45 H 4.435291 8.713688 12.651299 6.959333 8.009228 46 H 4.893366 7.393314 10.047590 3.846661 5.986783 47 H 6.780743 10.862256 14.484376 8.413401 9.692613 48 H 7.109455 9.856463 12.292794 6.111047 8.123574 6 7 8 9 10 6 N 0.000000 7 N 5.117058 0.000000 8 N 6.985215 2.255318 0.000000 9 N 7.602978 10.709061 12.825083 0.000000 10 C 3.191212 2.945104 4.383105 10.308114 0.000000 11 C 2.483688 4.438989 5.825821 10.025361 1.556551 12 C 3.571935 2.419621 3.596779 10.385256 1.549793 13 C 4.631436 3.311421 4.125865 11.733482 1.531781 14 C 3.005316 5.365018 6.865244 10.069527 2.546783 15 C 1.297574 4.891374 6.464212 8.861632 2.529194 16 C 5.501113 4.152303 4.297935 12.858958 2.570163 17 C 5.440808 3.592135 4.418188 12.085072 2.544934 18 C 1.375826 5.982580 7.793697 6.859201 4.382403 19 C 6.832230 5.042151 4.744878 14.146677 3.860733 20 C 6.783158 4.579385 4.853460 13.434369 3.840038 21 C 6.065474 2.199277 1.324123 12.360860 3.507291 22 C 2.314960 6.420935 7.943119 7.768006 4.753081 23 C 7.360824 5.196051 4.986840 14.384301 4.326839 24 C 2.448989 6.709339 8.678355 5.391738 5.484806 25 C 6.430930 1.323532 1.353616 11.833003 4.039377 26 C 3.734766 7.909888 9.799269 4.832231 6.781739 27 C 2.828025 6.495745 8.631910 4.832472 5.530484 28 C 4.870190 8.771876 10.743082 3.509820 7.876737 29 C 4.212132 7.515875 9.685735 3.509862 6.824069 30 C 5.063494 8.598273 10.693722 2.592089 7.897746 31 C 6.457887 9.732919 11.845734 1.163537 9.213979 32 H 3.327942 4.925404 5.933572 10.930008 2.141519 33 H 2.999363 2.717552 4.209045 9.418544 2.165579 34 H 4.022831 3.298845 3.917528 11.048465 2.202773 35 H 2.764400 5.292331 7.051431 9.268815 2.819098 36 H 4.039523 5.460195 6.747544 11.021619 2.763153 37 H 3.252159 6.374533 7.830166 10.137833 3.497060 38 H 3.752373 1.945245 4.033684 9.615307 1.929747 39 H 5.199069 3.496028 4.751691 11.357909 2.709196 40 H 7.576651 5.867240 5.274351 15.005351 4.724257 41 H 7.518834 5.168721 5.456836 13.820779 4.711593 42 H 6.403112 3.227062 2.154186 12.973229 3.908264 43 H 3.358843 7.255818 8.682594 7.738154 5.766180 44 H 7.142365 2.102566 2.149677 12.020104 4.873402 45 H 4.093857 8.330838 10.071831 5.636195 7.082085 46 H 2.452327 5.728050 7.917265 5.653417 4.738528 47 H 5.836965 9.733201 11.646055 3.491061 8.862119 48 H 4.845931 7.644535 9.863693 3.491079 7.148747 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520756 2.520319 0.000000 14 C 1.529713 3.905667 3.060879 0.000000 15 C 1.502809 2.892056 3.854879 2.489387 0.000000 16 C 3.162991 3.070264 1.395395 3.827725 4.486799 17 C 3.560897 3.635339 1.395886 3.611304 4.890576 18 C 3.665178 4.404061 5.861201 4.277692 2.217226 19 C 4.445686 4.370793 2.449858 4.851575 5.829174 20 C 4.740721 4.792102 2.440267 4.674961 6.151927 21 C 4.803775 2.523864 3.402079 5.991574 5.401057 22 C 3.912915 4.503775 6.154461 4.781114 2.437231 23 C 5.074312 5.062652 2.795195 5.183387 6.522067 24 C 4.924542 5.527693 6.982601 5.318052 3.578032 25 C 5.570238 3.465702 4.006484 6.469739 6.135882 26 C 6.153963 6.680267 8.288283 6.583072 4.722113 27 C 5.200674 5.763121 6.971296 5.365827 4.115785 28 C 7.344224 7.807063 9.382637 7.655735 5.970265 29 C 6.562285 7.035278 8.236736 6.632528 5.501302 30 C 7.522333 7.964532 9.362860 7.679892 6.298507 31 C 8.895495 9.287253 10.656631 8.982971 7.708702 32 H 1.094781 2.806532 2.638663 2.154754 2.114109 33 H 2.845083 1.092472 3.455593 4.188002 2.618003 34 H 2.745430 1.088792 2.861024 4.219347 3.076965 35 H 2.163972 4.187693 3.522263 1.090996 2.739843 36 H 2.169373 4.235432 2.686717 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733405 38 H 3.225336 2.418239 2.703085 3.786084 3.728881 39 H 3.745971 3.881376 2.131164 3.614690 4.907393 40 H 5.161765 5.049966 3.426967 5.636376 6.479501 41 H 5.623905 5.704610 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711549 6.238409 5.568313 43 H 4.949659 5.364126 7.153277 5.830689 3.498204 44 H 6.419485 4.448449 4.798539 7.183221 6.978360 45 H 6.339638 6.867132 8.570015 6.883360 4.849144 46 H 4.546982 5.148360 6.111396 4.616041 3.709019 47 H 8.285552 8.718973 10.374762 8.627697 6.868251 48 H 7.027582 7.462894 8.476403 6.967953 6.135407 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620462 6.751687 0.000000 19 C 1.385826 2.786134 7.983565 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439878 4.090436 6.840370 4.147324 4.709938 22 C 6.648534 7.243179 1.373374 8.011376 8.523863 23 C 2.370383 2.387633 8.613847 1.388699 1.387839 24 C 7.880908 7.709735 1.467738 9.232377 9.085562 25 C 4.602933 4.080662 7.279549 5.198212 4.728683 26 C 9.106643 9.076564 2.508198 10.473411 10.449424 27 C 8.053465 7.460811 2.478563 9.350546 8.835526 28 C 10.292996 10.057133 3.777475 11.649519 11.440035 29 C 9.369759 8.619511 3.758544 10.646576 9.979891 30 C 10.414169 9.856196 4.267152 11.731547 11.230809 31 C 11.753757 11.065041 5.695678 13.054201 12.426725 32 H 2.755097 3.857018 4.315346 3.989164 4.830307 33 H 4.123340 4.468696 3.612815 5.446800 5.718617 34 H 2.909154 4.161207 4.713726 4.189102 5.156002 35 H 4.550860 3.809553 4.075213 5.572551 4.968508 36 H 3.362141 2.986556 5.339833 4.148960 3.837226 37 H 4.552757 4.616862 4.323543 5.521852 5.572825 38 H 3.982393 2.866167 4.858448 5.029614 4.178629 39 H 3.355147 1.084345 6.524354 3.870427 2.149183 40 H 2.154288 3.869943 8.651558 1.083857 3.414800 41 H 3.846539 2.167048 8.857381 3.404493 1.084607 42 H 3.348060 4.591104 7.109946 3.980705 5.090014 43 H 7.567341 8.279030 2.219691 8.921944 9.548457 44 H 5.483698 4.605629 7.994922 5.958417 5.140007 45 H 9.245808 9.484228 2.740924 10.618044 10.833731 46 H 7.274627 6.488042 2.666036 8.525508 7.850897 47 H 11.234355 11.094302 4.655296 12.600706 12.476580 48 H 9.697052 8.688934 4.628184 10.915292 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711894 8.835105 0.000000 24 C 7.860258 2.536343 9.745379 0.000000 25 C 2.089828 7.649771 5.229727 8.000292 0.000000 26 C 8.956479 3.029920 11.059129 1.403616 9.169645 27 C 7.983195 3.768192 9.669921 1.403621 7.768535 28 C 10.003510 4.411548 12.148269 2.425143 10.004851 29 C 9.139059 4.951276 10.892453 2.426007 8.733014 30 C 10.088656 5.212537 12.075887 2.799649 9.808931 31 C 11.323997 6.617386 13.335232 4.228201 10.894790 32 H 4.797868 4.233763 4.857144 5.688931 5.924618 33 H 3.247280 3.775309 6.101357 4.631334 3.889951 34 H 2.645773 4.497617 5.139734 5.981805 4.132604 35 H 6.304826 4.871549 5.719331 4.864161 6.452136 36 H 5.961842 5.803180 4.322931 6.375298 6.415495 37 H 6.876191 4.697745 5.948899 5.370417 7.496881 38 H 3.671091 5.579719 5.075967 5.536572 3.129196 39 H 4.554389 7.206559 3.375023 7.310006 4.103280 40 H 4.637713 8.530767 2.164089 9.965458 5.932823 41 H 5.519949 9.390089 2.146725 9.746131 5.204053 42 H 1.080769 6.922596 4.803417 8.247835 3.149725 43 H 7.584459 1.081201 9.807997 2.945847 8.443447 44 H 3.135173 8.478653 5.778309 8.578873 1.081216 45 H 9.135490 2.738625 11.322613 2.164558 9.573146 46 H 7.325121 4.029006 8.748681 2.148149 7.001239 47 H 10.886393 5.076623 13.148531 3.409852 10.947201 48 H 9.441350 5.892836 11.027403 3.411071 8.806459 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385728 2.792199 0.000000 29 C 2.793108 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451726 2.451546 1.428552 32 H 6.810320 6.134423 8.076448 7.512785 8.386299 33 H 5.731900 4.911173 6.825816 6.150430 7.008315 34 H 7.024863 6.428167 8.244683 7.741038 8.563232 35 H 6.187801 4.660890 7.125683 5.841527 6.979817 36 H 7.661135 6.340406 8.715522 7.574444 8.680394 37 H 6.510374 5.573862 7.606914 6.818128 7.743815 38 H 6.874923 5.163878 7.722070 6.239902 7.448527 39 H 8.704097 6.881615 9.575468 7.946368 9.241531 40 H 11.149995 10.190660 12.375501 11.514733 12.545668 41 H 11.133087 9.363963 12.047923 10.426420 11.729352 42 H 9.279397 8.531158 10.408358 9.744965 10.622576 43 H 2.927567 4.311138 4.259442 5.312229 5.292614 44 H 9.750902 8.196755 10.477822 9.042744 10.155932 45 H 1.085282 3.406924 2.133552 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149326 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785047 0.000000 33 H 8.323184 3.300980 0.000000 34 H 9.926176 2.578035 1.778471 0.000000 35 H 8.219076 3.061663 4.289563 4.727715 0.000000 36 H 9.955307 2.501190 4.743108 4.520038 1.775664 37 H 9.049680 2.483862 4.905992 4.855766 1.774300 38 H 8.613715 4.033237 2.566719 3.473950 3.486972 39 H 10.381280 4.310373 4.507696 4.621284 3.491039 40 H 13.895315 4.521073 6.125989 4.662511 6.452605 41 H 12.859466 5.808566 6.569950 6.159450 5.525964 42 H 11.905739 4.726935 3.641036 2.544234 6.711962 43 H 6.626636 5.172323 4.590783 5.263108 5.934267 44 H 11.147467 6.857712 4.779913 5.184220 7.047458 45 H 4.583082 6.842636 5.943574 7.047783 6.647614 46 H 4.597639 5.563071 4.412971 5.915899 3.817599 47 H 2.673704 8.957230 7.720733 9.090627 8.141788 48 H 2.673387 8.041620 6.637077 8.267184 6.066495 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983437 4.821907 0.000000 39 H 3.133959 4.672318 2.394613 0.000000 40 H 4.961093 6.180696 6.006822 4.954206 0.000000 41 H 4.505240 6.274423 4.731563 2.501089 4.303193 42 H 6.195806 7.016106 4.496695 5.224844 4.234357 43 H 6.849189 5.674887 6.556697 8.261259 9.376071 44 H 7.091678 8.242643 3.647938 4.459938 6.724296 45 H 7.970118 6.712304 7.409635 9.223260 11.207156 46 H 5.513769 4.974521 4.242913 5.854079 9.416298 47 H 9.700415 8.515523 8.757610 10.637861 13.290385 48 H 7.821965 7.237725 6.324811 7.910468 11.839982 41 42 43 44 45 41 H 0.000000 42 H 5.989747 0.000000 43 H 10.432982 7.587219 0.000000 44 H 5.409199 4.166875 9.274850 0.000000 45 H 11.589713 9.337914 2.281252 10.236769 0.000000 46 H 8.334679 7.935715 4.777577 7.400940 4.298878 47 H 13.105079 11.246653 4.716167 11.429333 2.459449 48 H 10.351908 10.136346 6.332069 8.995863 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628038 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1715310467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1172724411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2621 2160. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001184 -0.000001767 -0.000001508 2 9 0.000000763 -0.000001241 0.000001028 3 9 -0.000000924 0.000000845 0.000002600 4 8 -0.000000270 0.000000699 0.000000408 5 7 0.000000139 -0.000000471 0.000002339 6 7 0.000000045 -0.000000134 -0.000001124 7 7 -0.000000183 0.000000322 0.000002759 8 7 0.000000329 -0.000000311 0.000003977 9 7 -0.000001123 0.000001092 -0.000003302 10 6 -0.000000325 -0.000000099 0.000000973 11 6 0.000000289 -0.000000041 -0.000000982 12 6 0.000000856 -0.000000858 0.000001190 13 6 -0.000000140 0.000000356 0.000000786 14 6 -0.000000439 0.000000458 -0.000001141 15 6 0.000000575 -0.000000611 -0.000001013 16 6 0.000000299 -0.000000417 0.000001677 17 6 -0.000000728 0.000001164 0.000001458 18 6 0.000000619 -0.000000783 -0.000001872 19 6 -0.000000228 -0.000000203 0.000001638 20 6 -0.000001253 0.000001288 0.000002023 21 6 0.000000865 -0.000001152 0.000003063 22 6 0.000001110 -0.000001539 -0.000001952 23 6 0.000000053 0.000000769 0.000002360 24 6 0.000000195 -0.000000302 -0.000002215 25 6 -0.000000300 0.000000127 0.000003735 26 6 0.000000680 -0.000000655 -0.000002879 27 6 -0.000000374 0.000000580 -0.000001975 28 6 0.000000021 -0.000000434 -0.000002962 29 6 -0.000000752 0.000000848 -0.000002146 30 6 -0.000000362 0.000000510 -0.000002899 31 6 -0.000000088 0.000001094 -0.000003327 32 1 0.000000568 -0.000000721 -0.000000451 33 1 0.000000538 -0.000000798 0.000000912 34 1 0.000000815 -0.000001396 0.000001041 35 1 -0.000000728 0.000001117 -0.000001304 36 1 -0.000000577 0.000000805 -0.000000908 37 1 -0.000000220 0.000000349 -0.000002155 38 1 -0.000000698 0.000000920 0.000001299 39 1 -0.000001181 0.000001628 0.000001368 40 1 0.000000533 -0.000000698 0.000002071 41 1 -0.000001442 0.000002022 0.000002279 42 1 0.000000935 -0.000001443 0.000003139 43 1 0.000001589 -0.000002084 -0.000002218 44 1 -0.000000658 0.000000756 0.000004280 45 1 0.000001106 -0.000001435 -0.000002978 46 1 -0.000000582 0.000000934 -0.000001520 47 1 0.000000644 -0.000000742 -0.000003484 48 1 -0.000001176 0.000001653 -0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000090 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= 1.96D-11 DEPred=-4.25D-11 R=-4.61D-01 Trust test=-4.61D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00212 0.00344 0.00366 0.00657 Eigenvalues --- 0.00702 0.01024 0.01289 0.01454 0.01537 Eigenvalues --- 0.01820 0.01892 0.01939 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02170 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02244 0.02255 0.02268 0.02274 0.02446 Eigenvalues --- 0.02475 0.02510 0.02735 0.03043 0.04075 Eigenvalues --- 0.04901 0.05141 0.05445 0.05630 0.05655 Eigenvalues --- 0.05680 0.05926 0.06233 0.06714 0.06882 Eigenvalues --- 0.07892 0.08523 0.08716 0.09189 0.12615 Eigenvalues --- 0.14786 0.14903 0.15423 0.15965 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16057 0.16108 0.16270 0.16366 0.17220 Eigenvalues --- 0.17827 0.20120 0.20757 0.21602 0.22031 Eigenvalues --- 0.22544 0.22762 0.23275 0.24014 0.24203 Eigenvalues --- 0.24513 0.24690 0.24959 0.25002 0.25155 Eigenvalues --- 0.25342 0.25804 0.25935 0.26510 0.27421 Eigenvalues --- 0.28033 0.28678 0.30711 0.31982 0.32275 Eigenvalues --- 0.32918 0.33630 0.34232 0.34452 0.34467 Eigenvalues --- 0.34584 0.34671 0.34872 0.35302 0.35338 Eigenvalues --- 0.35370 0.35395 0.35464 0.35552 0.35575 Eigenvalues --- 0.35696 0.35938 0.35971 0.36141 0.36308 Eigenvalues --- 0.37255 0.41292 0.41851 0.42351 0.42518 Eigenvalues --- 0.43322 0.44661 0.45020 0.45555 0.45960 Eigenvalues --- 0.46553 0.46674 0.47257 0.47444 0.47846 Eigenvalues --- 0.49006 0.49215 0.49736 0.49911 0.52253 Eigenvalues --- 0.52912 0.53847 0.55558 0.56514 0.61036 Eigenvalues --- 0.63304 0.66990 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.27878802D-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: 0.52009 0.47991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 -0.00000 0.00000 1.90681 A20 1.88357 0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14230 -0.00000 -0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 0.00000 -0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20617 0.00000 0.00000 0.00000 0.00000 2.20617 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 -0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10887 0.00000 -0.00000 0.00000 -0.00000 2.10886 A59 2.25274 -0.00000 0.00000 -0.00000 0.00000 2.25274 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12451 -0.00000 0.00000 -0.00000 0.00000 2.12451 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09971 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A75 2.08932 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 -0.00000 0.00000 0.00000 -3.12653 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12621 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 -0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 -0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 -0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 -0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 -0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00001 1.06835 D12 3.13618 0.00000 0.00000 0.00000 0.00001 3.13618 D13 1.94723 -0.00000 0.00000 0.00001 0.00001 1.94724 D14 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25598 D15 -0.18816 0.00000 0.00000 0.00001 0.00001 -0.18815 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99386 -0.00000 -0.00000 -0.00000 -0.00001 -2.99386 D19 0.15641 -0.00000 -0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 -0.00000 0.00000 -0.00000 0.00000 3.12691 D22 0.00092 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D23 -3.12778 -0.00000 -0.00000 0.00000 -0.00000 -3.12778 D24 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 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D43 1.21236 -0.00000 -0.00000 -0.00000 -0.00000 1.21236 D44 -0.89791 -0.00000 -0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 -0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 -0.00000 -0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 -0.00000 -0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 -0.00000 -0.00000 -0.00000 -0.00000 -3.05718 D49 0.07304 -0.00000 -0.00000 -0.00000 -0.00000 0.07304 D50 1.15558 -0.00000 -0.00000 -0.00000 -0.00000 1.15558 D51 -1.99739 -0.00000 -0.00000 -0.00000 -0.00000 -1.99739 D52 -0.95594 0.00000 -0.00000 -0.00000 -0.00000 -0.95594 D53 2.17428 0.00000 -0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 -0.00000 -0.00000 -0.00000 1.11578 D55 -0.98278 0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07505 -0.00000 -0.00000 -0.00000 -0.00000 -3.07505 D57 -1.05359 -0.00000 -0.00000 -0.00000 -0.00000 -1.05359 D58 3.13103 0.00000 -0.00000 -0.00000 -0.00000 3.13103 D59 1.03876 -0.00000 -0.00000 -0.00000 -0.00000 1.03876 D60 -3.12177 -0.00000 -0.00000 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0.00000 0.00000 -0.00260 D79 0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D87 3.13051 0.00000 0.00000 -0.00000 0.00000 3.13051 D88 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96774 -0.00000 -0.00003 -0.00001 -0.00004 -2.96778 D90 0.17588 -0.00000 -0.00003 -0.00001 -0.00004 0.17584 D91 0.18840 -0.00000 -0.00003 -0.00001 -0.00004 0.18836 D92 -2.95115 -0.00000 -0.00003 -0.00001 -0.00004 -2.95120 D93 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 0.00000 -0.00000 -3.13173 D102 0.02244 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12118 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13345 D106 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D115 3.13885 0.00000 0.00000 -0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 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 0.000028 0.000004 NO Predicted change in Energy=-3.596851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632854 2.627166 2 9 0 -3.562648 -1.018467 1.751323 3 9 0 -6.953607 -0.906280 -1.480945 4 8 0 -0.769912 0.275757 -1.203445 5 7 0 -2.139005 1.986199 0.764096 6 7 0 1.556381 -1.068340 0.257608 7 7 0 -1.855421 2.696723 -0.349232 8 7 0 -3.726600 3.486177 0.631538 9 7 0 8.613776 0.927665 -1.745993 10 6 0 -1.497870 -0.216095 -0.101669 11 6 0 -0.873049 -1.582450 0.305175 12 6 0 -1.382038 0.793752 1.068224 13 6 0 -2.971757 -0.418656 -0.466332 14 6 0 -0.802276 -2.536178 -0.888732 15 6 0 0.489367 -1.405829 0.914326 16 6 0 -3.934344 -0.803618 0.467670 17 6 0 -3.417783 -0.208044 -1.772166 18 6 0 2.655983 -0.964123 1.077921 19 6 0 -5.274485 -0.974146 0.158712 20 6 0 -4.752330 -0.367979 -2.134233 21 6 0 -3.261147 2.458904 1.325342 22 6 0 2.411944 -1.233540 2.402313 23 6 0 -5.660331 -0.748639 -1.156109 24 6 0 3.943130 -0.572108 0.491550 25 6 0 -2.836292 3.584680 -0.383314 26 6 0 5.139640 -0.645027 1.221747 27 6 0 3.983023 -0.109315 -0.832981 28 6 0 6.342565 -0.258840 0.652475 29 6 0 5.180561 0.278032 -1.414109 30 6 0 6.367981 0.206225 -0.671351 31 6 0 7.605720 0.603667 -1.263637 32 1 0 -1.530990 -2.008821 1.069287 33 1 0 -0.331558 1.063802 1.198837 34 1 0 -1.765704 0.383495 2.000939 35 1 0 -0.133838 -2.135204 -1.652068 36 1 0 -1.794035 -2.674827 -1.327209 37 1 0 -0.424443 -3.511186 -0.570235 38 1 0 -0.985527 1.225392 -1.277911 39 1 0 -2.686388 0.083453 -2.517749 40 1 0 -5.988707 -1.269818 0.918458 41 1 0 -5.088764 -0.202532 -3.151982 42 1 0 -3.687269 2.036048 2.224049 43 1 0 3.095246 -1.209182 3.239869 44 1 0 -2.900733 4.328111 -1.165737 45 1 0 5.137260 -1.017395 2.241146 46 1 0 3.057585 -0.055989 -1.396299 47 1 0 7.264183 -0.319584 1.222255 48 1 0 5.204230 0.637805 -2.437809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454893 0.000000 3 F 8.771155 4.686016 0.000000 4 O 4.545630 4.266737 6.301770 0.000000 5 N 4.998368 3.468341 6.048722 2.944697 0.000000 6 N 2.562171 5.332742 8.687275 3.058254 4.821060 7 N 5.869789 4.596693 6.344597 2.787307 1.350838 8 N 7.094605 4.644633 5.845497 4.734550 2.188142 9 N 9.345219 12.817330 15.677277 9.421939 11.092490 10 C 3.815783 2.888025 5.669553 1.409167 2.451673 11 C 2.840274 3.105377 6.373431 2.395727 3.814250 12 C 3.593756 2.916475 6.358519 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952733 4.110109 6.391100 2.829677 4.997057 15 C 1.749178 4.155652 7.834841 2.983030 4.293805 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233277 3.618390 3.615853 2.751132 3.589233 18 C 2.536731 6.255221 9.944615 4.298684 5.638687 19 C 6.554754 2.338538 2.347879 4.869179 4.354465 20 C 7.394409 4.115340 2.358427 4.140098 4.557623 21 C 5.884041 3.516314 5.730093 4.167390 1.340764 22 C 1.712524 6.013801 10.143981 5.040206 5.810474 23 C 7.505980 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623843 11.078868 5.079828 6.603907 25 C 7.016585 5.125742 6.190784 3.986415 2.087559 26 C 4.702747 8.726381 12.394330 6.453852 7.753158 27 C 4.966849 8.027599 10.984758 4.782878 6.664913 28 C 6.077123 9.994886 13.481797 7.370045 8.774377 29 C 6.285553 9.388535 12.192010 5.954202 7.825501 30 C 6.759501 10.294980 13.392454 7.158036 8.808951 31 C 8.184045 11.681342 14.639030 8.382265 10.049018 32 H 2.797421 2.360850 6.092952 3.311170 4.052531 33 H 3.241554 3.883430 7.410398 2.565955 2.075255 34 H 3.293399 2.292774 6.379764 3.357273 2.058590 35 H 4.400739 4.958520 6.931724 2.533494 5.181169 36 H 4.822392 3.917765 5.456426 3.125715 5.120324 37 H 3.893437 4.631589 7.088365 3.855029 5.911125 38 H 5.145154 4.566477 6.340602 0.976647 2.465590 39 H 6.427003 4.495223 4.501521 2.331792 3.832828 40 H 6.972936 2.577325 2.611576 5.841839 5.044370 41 H 8.347116 5.199728 2.601012 4.762146 5.369104 42 H 5.780850 3.093389 5.749195 4.832939 2.128630 43 H 2.449393 6.824933 11.106633 6.073511 6.613418 44 H 7.958261 6.126440 6.627519 4.578580 3.128744 45 H 4.435290 8.713687 12.651300 6.959320 8.009201 46 H 4.893369 7.393333 10.047593 3.846685 5.986851 47 H 6.780743 10.862257 14.484374 8.413391 9.692600 48 H 7.109457 9.856481 12.292795 6.111064 8.123636 6 7 8 9 10 6 N 0.000000 7 N 5.117064 0.000000 8 N 6.985223 2.255318 0.000000 9 N 7.602977 10.709089 12.825113 0.000000 10 C 3.191215 2.945104 4.383109 10.308122 0.000000 11 C 2.483688 4.438989 5.825826 10.025359 1.556551 12 C 3.571945 2.419622 3.596779 10.385280 1.549793 13 C 4.631438 3.311420 4.125873 11.733486 1.531781 14 C 3.005314 5.365019 6.865250 10.069515 2.546783 15 C 1.297574 4.891374 6.464215 8.861631 2.529195 16 C 5.501115 4.152305 4.297948 12.858964 2.570162 17 C 5.440809 3.592128 4.418193 12.085071 2.544934 18 C 1.375826 5.982585 7.793702 6.859202 4.382405 19 C 6.832232 5.042151 4.744891 14.146681 3.860733 20 C 6.783159 4.579378 4.853465 13.434366 3.840038 21 C 6.065483 2.199277 1.324123 12.360889 3.507295 22 C 2.314960 6.420932 7.943117 7.768009 4.753080 23 C 7.360825 5.196047 4.986849 14.384300 4.326838 24 C 2.448989 6.709349 8.678367 5.391739 5.484810 25 C 6.430937 1.323532 1.353616 11.833033 4.039379 26 C 3.734769 7.909876 9.799255 4.832232 6.781737 27 C 2.828021 6.495790 8.631956 4.832472 5.530498 28 C 4.870191 8.771872 10.743076 3.509820 7.876737 29 C 4.212129 7.515922 9.685783 3.509862 6.824083 30 C 5.063494 8.598295 10.693745 2.592089 7.897753 31 C 6.457886 9.732945 11.845761 1.163537 9.213986 32 H 3.327941 4.925403 5.933577 10.930006 2.141519 33 H 2.999375 2.717555 4.209043 9.418574 2.165580 34 H 4.022844 3.298845 3.917527 11.048493 2.202772 35 H 2.764400 5.292329 7.051435 9.268805 2.819096 36 H 4.039522 5.460198 6.747553 11.021609 2.763155 37 H 3.252152 6.374533 7.830172 10.137811 3.497060 38 H 3.752376 1.945245 4.033687 9.615319 1.929747 39 H 5.199070 3.496019 4.751692 11.357905 2.709196 40 H 7.576653 5.867242 5.274366 15.005356 4.724257 41 H 7.518835 5.168713 5.456838 13.820772 4.711593 42 H 6.403123 3.227062 2.154185 12.973259 3.908270 43 H 3.358843 7.255815 8.682591 7.738159 5.766179 44 H 7.142371 2.102567 2.149676 12.020135 4.873405 45 H 4.093863 8.330806 10.071794 5.636195 7.082078 46 H 2.452320 5.728124 7.917338 5.653417 4.738552 47 H 5.836967 9.733183 11.646033 3.491063 8.862114 48 H 4.845926 7.644604 9.863764 3.491079 7.148765 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060877 0.000000 15 C 1.502810 2.892058 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827720 4.486800 17 C 3.560900 3.635336 1.395886 3.611308 4.890578 18 C 3.665178 4.404069 5.861203 4.277690 2.217226 19 C 4.445686 4.370792 2.449858 4.851570 5.829176 20 C 4.740725 4.792100 2.440267 4.674964 6.151929 21 C 4.803779 2.523864 3.402086 5.991578 5.401060 22 C 3.912915 4.503777 6.154462 4.781114 2.437231 23 C 5.074314 5.062650 2.795194 5.183385 6.522069 24 C 4.924542 5.527707 6.982604 5.318048 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135883 26 C 6.153966 6.680264 8.288282 6.583080 4.722115 27 C 5.200670 5.763158 6.971305 5.365805 4.115782 28 C 7.344225 7.807066 9.382636 7.655739 5.970266 29 C 6.562281 7.035314 8.236744 6.632507 5.501300 30 C 7.522332 7.964552 9.362864 7.679884 6.298507 31 C 8.895494 9.287276 10.656635 8.982961 7.708702 32 H 1.094781 2.806529 2.638667 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188004 2.618003 34 H 2.745430 1.088792 2.861020 4.219346 3.076971 35 H 2.163972 4.187694 3.522257 1.090996 2.739845 36 H 2.169373 4.235432 2.686717 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786086 3.728879 39 H 3.745975 3.881373 2.131164 3.614698 4.907394 40 H 5.161764 5.049965 3.426967 5.636370 6.479503 41 H 5.623909 5.704606 3.426535 5.379793 7.007019 42 H 4.969450 2.862398 3.711560 6.238416 5.568319 43 H 4.949659 5.364127 7.153279 5.830690 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978360 45 H 6.339644 6.867114 8.570011 6.883381 4.849149 46 H 4.546975 5.148416 6.111410 4.616003 3.709016 47 H 8.285555 8.718967 10.374759 8.627707 6.868252 48 H 7.027575 7.462942 8.476414 6.967921 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620466 6.751687 0.000000 19 C 1.385826 2.786134 7.983568 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090439 6.840377 4.147335 4.709941 22 C 6.648537 7.243179 1.373374 8.011381 8.523864 23 C 2.370382 2.387633 8.613849 1.388699 1.387839 24 C 7.880912 7.709734 1.467738 9.232381 9.085562 25 C 4.602940 4.080661 7.279553 5.198219 4.728681 26 C 9.106644 9.076561 2.508199 10.473412 10.449422 27 C 8.053475 7.460815 2.478564 9.350553 8.835528 28 C 10.292997 10.057130 3.777475 11.649520 11.440032 29 C 9.369768 8.619513 3.758544 10.646582 9.979892 30 C 10.414175 9.856196 4.267153 11.731551 11.230807 31 C 11.753764 11.065040 5.695679 13.054205 12.426723 32 H 2.755099 3.857025 4.315346 3.989167 4.830314 33 H 4.123340 4.468695 3.612824 5.446799 5.718617 34 H 2.909150 4.161202 4.713740 4.189097 5.155996 35 H 4.550852 3.809550 4.075214 5.572543 4.968504 36 H 3.362133 2.986564 5.339833 4.148953 3.837232 37 H 4.552755 4.616868 4.323537 5.521851 5.572831 38 H 3.982393 2.866164 4.858448 5.029614 4.178626 39 H 3.355147 1.084345 6.524353 3.870427 2.149183 40 H 2.154288 3.869944 8.651562 1.083857 3.414800 41 H 3.846540 2.167048 8.857381 3.404493 1.084607 42 H 3.348076 4.591111 7.109956 3.980720 5.090021 43 H 7.567345 8.279030 2.219691 8.921949 9.548458 44 H 5.483705 4.605627 7.994925 5.958423 5.140006 45 H 9.245806 9.484223 2.740925 10.618043 10.833729 46 H 7.274641 6.488050 2.666037 8.525518 7.850901 47 H 11.234354 11.094296 4.655296 12.600706 12.476576 48 H 9.697064 8.688939 4.628184 10.915300 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711901 8.835107 0.000000 24 C 7.860271 2.536344 9.745379 0.000000 25 C 2.089828 7.649768 5.229729 8.000303 0.000000 26 C 8.956469 3.029919 11.059128 1.403616 9.169631 27 C 7.983239 3.768196 9.669924 1.403621 7.768581 28 C 10.003508 4.411548 12.148267 2.425143 10.004845 29 C 9.139105 4.951279 10.892455 2.426007 8.733064 30 C 10.088679 5.212539 12.075887 2.799650 9.808953 31 C 11.324024 6.617389 13.335232 4.228202 10.894817 32 H 4.797872 4.233763 4.857150 5.688929 5.924620 33 H 3.247277 3.775306 6.101355 4.631351 3.889952 34 H 2.645771 4.497626 5.139728 5.981824 4.132604 35 H 6.304828 4.871551 5.719324 4.864159 6.452137 36 H 5.961848 5.803180 4.322930 6.375295 6.415502 37 H 6.876196 4.697745 5.948902 5.370407 7.496884 38 H 3.671093 5.579714 5.075965 5.536575 3.129197 39 H 4.554389 7.206557 3.375023 7.310004 4.103276 40 H 4.637725 8.530772 2.164090 9.965462 5.932830 41 H 5.519950 9.390090 2.146725 9.746129 5.204049 42 H 1.080769 6.922599 4.803428 8.247850 3.149725 43 H 7.584458 1.081201 9.808000 2.945849 8.443443 44 H 3.135173 8.478649 5.778311 8.578882 1.081216 45 H 9.135458 2.738621 11.322613 2.164558 9.573110 46 H 7.325189 4.029011 8.748687 2.148149 7.001314 47 H 10.886377 5.076621 13.148528 3.409852 10.947179 48 H 9.441415 5.892841 11.027406 3.411071 8.806532 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810321 6.134418 8.076449 7.512781 8.386298 33 H 5.731895 4.911221 6.825819 6.150477 7.008342 34 H 7.024867 6.428205 8.244693 7.741077 8.563258 35 H 6.187812 4.660867 7.125690 5.841505 6.979810 36 H 7.661143 6.340388 8.715526 7.574426 8.680387 37 H 6.510383 5.573825 7.606916 6.818092 7.743797 38 H 6.874913 5.163903 7.722064 6.239927 7.448536 39 H 8.704092 6.881616 9.575462 7.946369 9.241528 40 H 11.149997 10.190667 12.375503 11.514741 12.545673 41 H 11.133083 9.363961 12.047918 10.426418 11.729348 42 H 9.279390 8.531201 10.408358 9.745010 10.622600 43 H 2.927564 4.311144 4.259441 5.312236 5.292619 44 H 9.750886 8.196802 10.477813 9.042795 10.155955 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785045 0.000000 33 H 8.323213 3.300974 0.000000 34 H 9.926204 2.578030 1.778471 0.000000 35 H 8.219067 3.061663 4.289568 4.727715 0.000000 36 H 9.955299 2.501189 4.743110 4.520033 1.775664 37 H 9.049661 2.483864 4.905992 4.855765 1.774300 38 H 8.613726 4.033237 2.566723 3.473950 3.486972 39 H 10.381277 4.310380 4.507695 4.621279 3.491039 40 H 13.895320 4.521074 6.125988 4.662506 6.452595 41 H 12.859461 5.808575 6.569949 6.159444 5.525962 42 H 11.905766 4.726942 3.641033 2.544233 6.711967 43 H 6.626641 5.172322 4.590780 5.263117 5.934270 44 H 11.147494 6.857714 4.779915 5.184219 7.047459 45 H 4.583082 6.842641 5.943548 7.047773 6.647638 46 H 4.597639 5.563064 4.413043 5.915952 3.817556 47 H 2.673705 8.957231 7.720724 9.090628 8.141802 48 H 2.673387 8.041613 6.637138 8.267232 6.066460 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983444 4.821908 0.000000 39 H 3.133973 4.672326 2.394608 0.000000 40 H 4.961082 6.180693 6.006822 4.954207 0.000000 41 H 4.505250 6.274432 4.731559 2.501089 4.303193 42 H 6.195813 7.016114 4.496698 5.224847 4.234374 43 H 6.849189 5.674886 6.556692 8.261257 9.376078 44 H 7.091686 8.242647 3.647940 4.459933 6.724304 45 H 7.970138 6.712332 7.409614 9.223254 11.207157 46 H 5.513738 4.974464 4.242960 5.854086 9.416309 47 H 9.700426 8.515535 8.757597 10.637854 13.290385 48 H 7.821936 7.237674 6.324849 7.910471 11.839991 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587221 0.000000 44 H 5.409194 4.166874 9.274845 0.000000 45 H 11.589711 9.337887 2.281239 10.236729 0.000000 46 H 8.334680 7.935779 4.777586 7.401017 4.298879 47 H 13.105073 11.246639 4.716162 11.429309 2.459447 48 H 10.351905 10.136407 6.332077 8.995941 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628037 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1707393806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1164808336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3232 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001277 -0.000001729 -0.000001316 2 9 0.000000779 -0.000001183 0.000000852 3 9 -0.000000777 0.000000869 0.000002646 4 8 -0.000000488 0.000000834 0.000000569 5 7 0.000000399 -0.000000530 0.000002300 6 7 0.000000269 -0.000000147 -0.000001381 7 7 -0.000000248 0.000000178 0.000002781 8 7 0.000000206 -0.000000434 0.000004013 9 7 -0.000000858 0.000001208 -0.000003382 10 6 -0.000000130 0.000000090 0.000000518 11 6 0.000000124 -0.000000292 -0.000000665 12 6 0.000000496 -0.000000695 0.000001246 13 6 -0.000000381 0.000000197 0.000001220 14 6 -0.000000403 0.000000573 -0.000001241 15 6 0.000000434 -0.000000607 -0.000001149 16 6 0.000000383 -0.000000353 0.000001409 17 6 -0.000000697 0.000001116 0.000001595 18 6 0.000000545 -0.000000703 -0.000001780 19 6 0.000000218 -0.000000191 0.000001973 20 6 -0.000000943 0.000001379 0.000001888 21 6 0.000000682 -0.000000991 0.000003152 22 6 0.000001152 -0.000001547 -0.000002044 23 6 -0.000000559 0.000000670 0.000002242 24 6 0.000000162 -0.000000308 -0.000002193 25 6 -0.000000163 0.000000230 0.000003703 26 6 0.000000548 -0.000000753 -0.000002813 27 6 -0.000000368 0.000000564 -0.000001885 28 6 0.000000311 -0.000000413 -0.000003013 29 6 -0.000000800 0.000000960 -0.000002266 30 6 -0.000000427 0.000000456 -0.000002762 31 6 -0.000000315 0.000000995 -0.000003269 32 1 0.000000538 -0.000000731 -0.000000559 33 1 0.000000571 -0.000000819 0.000000880 34 1 0.000000946 -0.000001350 0.000001106 35 1 -0.000000728 0.000001087 -0.000001326 36 1 -0.000000574 0.000000840 -0.000000889 37 1 -0.000000213 0.000000347 -0.000002086 38 1 -0.000000612 0.000000750 0.000001296 39 1 -0.000001184 0.000001616 0.000001325 40 1 0.000000432 -0.000000688 0.000002001 41 1 -0.000001482 0.000002005 0.000002262 42 1 0.000001013 -0.000001525 0.000003121 43 1 0.000001521 -0.000002122 -0.000002240 44 1 -0.000000602 0.000000723 0.000004254 45 1 0.000001086 -0.000001444 -0.000003052 46 1 -0.000000624 0.000000951 -0.000001446 47 1 0.000000613 -0.000000748 -0.000003583 48 1 -0.000001129 0.000001666 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000037 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= -5.46D-12 DEPred=-3.60D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00165 0.00267 0.00316 0.00367 0.00635 Eigenvalues --- 0.00711 0.01014 0.01215 0.01468 0.01536 Eigenvalues --- 0.01820 0.01898 0.01934 0.02048 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02169 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02227 Eigenvalues --- 0.02245 0.02254 0.02268 0.02271 0.02453 Eigenvalues --- 0.02478 0.02512 0.02735 0.03059 0.04069 Eigenvalues --- 0.04917 0.05179 0.05415 0.05618 0.05656 Eigenvalues --- 0.05682 0.05935 0.06227 0.06704 0.06863 Eigenvalues --- 0.07913 0.08506 0.08727 0.09184 0.12584 Eigenvalues --- 0.14169 0.14865 0.15569 0.15969 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16020 Eigenvalues --- 0.16040 0.16107 0.16219 0.16366 0.17266 Eigenvalues --- 0.17800 0.20298 0.20770 0.21582 0.22014 Eigenvalues --- 0.22500 0.22751 0.23163 0.23903 0.24198 Eigenvalues --- 0.24502 0.24717 0.24959 0.25005 0.25153 Eigenvalues --- 0.25369 0.25792 0.25897 0.26423 0.27355 Eigenvalues --- 0.28119 0.28707 0.30726 0.32039 0.32104 Eigenvalues --- 0.32915 0.33607 0.34261 0.34437 0.34452 Eigenvalues --- 0.34548 0.34647 0.34903 0.35227 0.35342 Eigenvalues --- 0.35365 0.35396 0.35465 0.35551 0.35563 Eigenvalues --- 0.35691 0.35909 0.35963 0.36112 0.36298 Eigenvalues --- 0.37161 0.41018 0.41729 0.42325 0.42508 Eigenvalues --- 0.43301 0.44481 0.45121 0.45597 0.45980 Eigenvalues --- 0.46548 0.46614 0.47092 0.47440 0.47712 Eigenvalues --- 0.48938 0.49225 0.49694 0.49856 0.52238 Eigenvalues --- 0.53181 0.53813 0.55388 0.56513 0.61089 Eigenvalues --- 0.63180 0.66809 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.23035822D-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= 1.65279837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90681 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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2.10886 A59 2.25274 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 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D120 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.729308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627172 2 9 0 -3.562653 -1.018470 1.751320 3 9 0 -6.953600 -0.906297 -1.480962 4 8 0 -0.769911 0.275772 -1.203434 5 7 0 -2.139021 1.986202 0.764105 6 7 0 1.556385 -1.068332 0.257611 7 7 0 -1.855436 2.696731 -0.349219 8 7 0 -3.726629 3.486167 0.631539 9 7 0 8.613788 0.927628 -1.746007 10 6 0 -1.497872 -0.216086 -0.101663 11 6 0 -0.873046 -1.582439 0.305180 12 6 0 -1.382048 0.793759 1.068233 13 6 0 -2.971756 -0.418653 -0.466332 14 6 0 -0.802270 -2.536166 -0.888728 15 6 0 0.489370 -1.405815 0.914330 16 6 0 -3.934344 -0.803622 0.467666 17 6 0 -3.417778 -0.208041 -1.772167 18 6 0 2.655987 -0.964113 1.077922 19 6 0 -5.274483 -0.974156 0.158703 20 6 0 -4.752322 -0.367982 -2.134240 21 6 0 -3.261171 2.458895 1.325343 22 6 0 2.411947 -1.233520 2.402316 23 6 0 -5.660326 -0.748649 -1.156120 24 6 0 3.943136 -0.572107 0.491549 25 6 0 -2.836314 3.584680 -0.383306 26 6 0 5.139647 -0.645039 1.221742 27 6 0 3.983028 -0.109310 -0.832981 28 6 0 6.342574 -0.258862 0.652466 29 6 0 5.180568 0.278027 -1.414112 30 6 0 6.367989 0.206207 -0.671359 31 6 0 7.605731 0.603639 -1.263648 32 1 0 -1.530985 -2.008813 1.069292 33 1 0 -0.331569 1.063814 1.198849 34 1 0 -1.765714 0.383498 2.000946 35 1 0 -0.133835 -2.135189 -1.652065 36 1 0 -1.794029 -2.674820 -1.327203 37 1 0 -0.424432 -3.511173 -0.570232 38 1 0 -0.985531 1.225405 -1.277901 39 1 0 -2.686381 0.083460 -2.517747 40 1 0 -5.988706 -1.269833 0.918445 41 1 0 -5.088753 -0.202536 -3.151989 42 1 0 -3.687296 2.036033 2.224046 43 1 0 3.095250 -1.209158 3.239872 44 1 0 -2.900756 4.328114 -1.165727 45 1 0 5.137268 -1.017412 2.241139 46 1 0 3.057588 -0.055975 -1.396296 47 1 0 7.264194 -0.319616 1.222242 48 1 0 5.204236 0.637803 -2.437811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771157 4.686016 0.000000 4 O 4.545622 4.266737 6.301771 0.000000 5 N 4.998361 3.468339 6.048722 2.944697 0.000000 6 N 2.562171 5.332748 8.687274 3.058255 4.821073 7 N 5.869781 4.596692 6.344599 2.787309 1.350838 8 N 7.094600 4.644626 5.845489 4.734548 2.188142 9 N 9.345220 12.817343 15.677279 9.421948 11.092526 10 C 3.815779 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105377 6.373430 2.395726 3.814250 12 C 3.593750 2.916474 6.358520 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826791 14 C 3.952737 4.110105 6.391093 2.829679 4.997056 15 C 1.749178 4.155656 7.834841 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330792 17 C 6.233276 3.618390 3.615853 2.751133 3.589233 18 C 2.536732 6.255229 9.944616 4.298683 5.638700 19 C 6.554757 2.338538 2.347879 4.869180 4.354464 20 C 7.394409 4.115340 2.358427 4.140099 4.557623 21 C 5.884036 3.516307 5.730087 4.167388 1.340765 22 C 1.712524 6.013808 10.143983 5.040201 5.810478 23 C 7.505982 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623852 11.078868 5.079831 6.603928 25 C 7.016578 5.125738 6.190781 3.986415 2.087559 26 C 4.702747 8.726392 12.394332 6.453855 7.753184 27 C 4.966848 8.027608 10.984757 4.782881 6.664934 28 C 6.077123 9.994898 13.481799 7.370050 8.774407 29 C 6.285553 9.388545 12.192010 5.954208 7.825527 30 C 6.759501 10.294992 13.392455 7.158042 8.808982 31 C 8.184046 11.681355 14.639031 8.382273 10.049052 32 H 2.797423 2.360851 6.092954 3.311170 4.052530 33 H 3.241545 3.883430 7.410399 2.565954 2.075255 34 H 3.293395 2.292775 6.379766 3.357273 2.058590 35 H 4.400743 4.958516 6.931713 2.533495 5.181169 36 H 4.822395 3.917758 5.456417 3.125720 5.120323 37 H 3.893444 4.631587 7.088359 3.855030 5.911125 38 H 5.145146 4.566477 6.340602 0.976647 2.465591 39 H 6.427000 4.495223 4.501521 2.331793 3.832829 40 H 6.972940 2.577324 2.611576 5.841840 5.044369 41 H 8.347115 5.199728 2.601013 4.762147 5.369105 42 H 5.780848 3.093379 5.749185 4.832936 2.128630 43 H 2.449393 6.824941 11.106637 6.073505 6.613421 44 H 7.958254 6.126437 6.627516 4.578580 3.128744 45 H 4.435291 8.713698 12.651303 6.959323 8.009226 46 H 4.893368 7.393340 10.047592 3.846688 5.986866 47 H 6.780743 10.862271 14.484376 8.413396 9.692633 48 H 7.109457 9.856490 12.292794 6.111071 8.123661 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602978 10.709126 12.825160 0.000000 10 C 3.191220 2.945105 4.383106 10.308133 0.000000 11 C 2.483688 4.438990 5.825823 10.025359 1.556551 12 C 3.571958 2.419622 3.596779 10.385306 1.549793 13 C 4.631440 3.311421 4.125866 11.733493 1.531781 14 C 3.005309 5.365021 6.865244 10.069506 2.546783 15 C 1.297574 4.891376 6.464217 8.861632 2.529195 16 C 5.501119 4.152305 4.297939 12.858973 2.570162 17 C 5.440809 3.592130 4.418185 12.085074 2.544934 18 C 1.375826 5.982595 7.793717 6.859202 4.382409 19 C 6.832234 5.042151 4.744882 14.146688 3.860733 20 C 6.783158 4.579380 4.853457 13.434367 3.840038 21 C 6.065496 2.199277 1.324123 12.360931 3.507292 22 C 2.314959 6.420933 7.943124 7.768009 4.753080 23 C 7.360825 5.196049 4.986840 14.384303 4.326838 24 C 2.448988 6.709369 8.678391 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833077 4.039378 26 C 3.734768 7.909900 9.799288 4.832232 6.781744 27 C 2.828022 6.495810 8.631980 4.832473 5.530505 28 C 4.870190 8.771902 10.743115 3.509821 7.876746 29 C 4.212130 7.515948 9.685814 3.509863 6.824091 30 C 5.063493 8.598325 10.693783 2.592089 7.897762 31 C 6.457886 9.732979 11.845804 1.163537 9.213997 32 H 3.327940 4.925403 5.933573 10.930005 2.141519 33 H 2.999392 2.717554 4.209045 9.418606 2.165580 34 H 4.022856 3.298845 3.917527 11.048520 2.202772 35 H 2.764396 5.292331 7.051429 9.268796 2.819095 36 H 4.039519 5.460200 6.747545 11.021600 2.763156 37 H 3.252143 6.374535 7.830167 10.137792 3.497060 38 H 3.752381 1.945247 4.033686 9.615338 1.929747 39 H 5.199067 3.496022 4.751687 11.357906 2.709196 40 H 7.576656 5.867242 5.274357 15.005365 4.724256 41 H 7.518832 5.168715 5.456830 13.820770 4.711593 42 H 6.403135 3.227062 2.154185 12.973301 3.908266 43 H 3.358842 7.255814 8.682598 7.738159 5.766179 44 H 7.142382 2.102567 2.149676 12.020180 4.873404 45 H 4.093861 8.330829 10.071827 5.636195 7.082084 46 H 2.452322 5.728138 7.917354 5.653417 4.738557 47 H 5.836966 9.733216 11.646076 3.491064 8.862124 48 H 4.845927 7.644630 9.863794 3.491079 7.148774 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520756 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827715 4.486802 17 C 3.560899 3.635337 1.395886 3.611303 4.890576 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829177 20 C 4.740724 4.792100 2.440266 4.674958 6.151927 21 C 4.803776 2.523864 3.402080 5.991573 5.401063 22 C 3.912915 4.503781 6.154463 4.781114 2.437231 23 C 5.074313 5.062651 2.795194 5.183379 6.522069 24 C 4.924542 5.527724 6.982608 5.318042 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153965 6.680285 8.288287 6.583071 4.722114 27 C 5.200671 5.763175 6.971309 5.365801 4.115783 28 C 7.344224 7.807090 9.382643 7.655729 5.970265 29 C 6.562282 7.035335 8.236749 6.632500 5.501300 30 C 7.522332 7.964576 9.362870 7.679875 6.298507 31 C 8.895494 9.287302 10.656642 8.982952 7.708702 32 H 1.094781 2.806528 2.638668 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618007 34 H 2.745430 1.088792 2.861021 4.219346 3.076976 35 H 2.163971 4.187695 3.522251 1.090996 2.739845 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786087 3.728878 39 H 3.745974 3.881373 2.131164 3.614695 4.907391 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623908 5.704607 3.426535 5.379788 7.007017 42 H 4.969446 2.862397 3.711551 6.238408 5.568322 43 H 4.949660 5.364130 7.153280 5.830691 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978361 45 H 6.339642 6.867134 8.570016 6.883371 4.849148 46 H 4.546977 5.148429 6.111413 4.616003 3.709017 47 H 8.285554 8.718992 10.374766 8.627696 6.868251 48 H 7.027577 7.462962 8.476419 6.967916 6.135405 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439882 4.090433 6.840392 4.147327 4.709935 22 C 6.648542 7.243177 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085561 25 C 4.602936 4.080658 7.279565 5.198215 4.728678 26 C 9.106651 9.076562 2.508199 10.473418 10.449422 27 C 8.053480 7.460814 2.478564 9.350557 8.835526 28 C 10.293005 10.057132 3.777475 11.649526 11.440033 29 C 9.369775 8.619514 3.758544 10.646587 9.979891 30 C 10.414183 9.856197 4.267153 11.731557 11.230808 31 C 11.753773 11.065043 5.695679 13.054212 12.426723 32 H 2.755100 3.857027 4.315345 3.989169 4.830316 33 H 4.123340 4.468695 3.612839 5.446800 5.718617 34 H 2.909151 4.161204 4.713753 4.189099 5.155998 35 H 4.550846 3.809542 4.075212 5.572535 4.968495 36 H 3.362125 2.986562 5.339830 4.148944 3.837226 37 H 4.552752 4.616865 4.323530 5.521847 5.572827 38 H 3.982393 2.866163 4.858451 5.029613 4.178626 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348065 4.591103 7.109972 3.980709 5.090012 43 H 7.567350 8.279028 2.219691 8.921954 9.548458 44 H 5.483702 4.605625 7.994936 5.958420 5.140003 45 H 9.245813 9.484224 2.740925 10.618050 10.833729 46 H 7.274645 6.488049 2.666037 8.525521 7.850899 47 H 11.234363 11.094299 4.655296 12.600713 12.476577 48 H 9.697069 8.688939 4.628184 10.915304 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860295 2.536343 9.745381 0.000000 25 C 2.089828 7.649771 5.229726 8.000324 0.000000 26 C 8.956500 3.029919 11.059130 1.403616 9.169659 27 C 7.983262 3.768195 9.669925 1.403621 7.768603 28 C 10.003544 4.411548 12.148270 2.425143 10.004880 29 C 9.139134 4.951278 10.892456 2.426007 8.733093 30 C 10.088714 5.212539 12.075889 2.799650 9.808988 31 C 11.324064 6.617389 13.335235 4.228203 10.894857 32 H 4.797867 4.233763 4.857152 5.688929 5.924618 33 H 3.247279 3.775310 6.101356 4.631373 3.889952 34 H 2.645771 4.497633 5.139730 5.981841 4.132604 35 H 6.304824 4.871552 5.719314 4.864154 6.452135 36 H 5.961840 5.803180 4.322922 6.375290 6.415500 37 H 6.876192 4.697744 5.948897 5.370395 7.496883 38 H 3.671092 5.579711 5.075965 5.536584 3.129197 39 H 4.554384 7.206554 3.375023 7.310002 4.103274 40 H 4.637718 8.530778 2.164090 9.965468 5.932827 41 H 5.519944 9.390088 2.146726 9.746126 5.204046 42 H 1.080769 6.922610 4.803418 8.247874 3.149725 43 H 7.584466 1.081201 9.808003 2.945849 8.443445 44 H 3.135173 8.478651 5.778308 8.578903 1.081216 45 H 9.135490 2.738622 11.322616 2.164558 9.573138 46 H 7.325204 4.029010 8.748686 2.148149 7.001329 47 H 10.886417 5.076622 13.148531 3.409852 10.947218 48 H 9.441442 5.892840 11.027406 3.411071 8.806561 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810319 6.134419 8.076447 7.512781 8.386297 33 H 5.731920 4.911243 6.825847 6.150503 7.008370 34 H 7.024888 6.428222 8.244717 7.741096 8.563280 35 H 6.187804 4.660863 7.125681 5.841499 6.979802 36 H 7.661135 6.340385 8.715517 7.574421 8.680379 37 H 6.510367 5.573815 7.606898 6.818079 7.743780 38 H 6.874924 5.163913 7.722078 6.239940 7.448552 39 H 8.704091 6.881614 9.575461 7.946367 9.241528 40 H 11.150005 10.190672 12.375511 11.514746 12.545680 41 H 11.133081 9.363958 12.047916 10.426414 11.729345 42 H 9.279422 8.531224 10.408395 9.745039 10.622636 43 H 2.927566 4.311143 4.259442 5.312235 5.292618 44 H 9.750914 8.196824 10.477848 9.042825 10.155991 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149326 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323244 3.300973 0.000000 34 H 9.926229 2.578029 1.778471 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743112 4.520032 1.775664 37 H 9.049642 2.483864 4.905994 4.855765 1.774300 38 H 8.613744 4.033237 2.566723 3.473950 3.486972 39 H 10.381278 4.310382 4.507695 4.621281 3.491032 40 H 13.895328 4.521076 6.125988 4.662508 6.452587 41 H 12.859459 5.808577 6.569949 6.159445 5.525951 42 H 11.905806 4.726935 3.641035 2.544233 6.711960 43 H 6.626641 5.172322 4.590781 5.263123 5.934271 44 H 11.147536 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842638 5.943572 7.047794 6.647630 46 H 4.597639 5.563066 4.413060 5.915965 3.817556 47 H 2.673705 8.957229 7.720754 9.090654 8.141792 48 H 2.673388 8.041614 6.637162 8.267251 6.066456 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821908 0.000000 39 H 3.133974 4.672324 2.394608 0.000000 40 H 4.961073 6.180689 6.006822 4.954207 0.000000 41 H 4.505246 6.274427 4.731559 2.501089 4.303193 42 H 6.195802 7.016107 4.496697 5.224841 4.234363 43 H 6.849189 5.674886 6.556687 8.261253 9.376085 44 H 7.091685 8.242646 3.647940 4.459932 6.724300 45 H 7.970128 6.712314 7.409624 9.223253 11.207165 46 H 5.513738 4.974459 4.242967 5.854083 9.416312 47 H 9.700415 8.515514 8.757612 10.637854 13.290394 48 H 7.821933 7.237663 6.324863 7.910470 11.839995 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432981 7.587232 0.000000 44 H 5.409192 4.166874 9.274846 0.000000 45 H 11.589709 9.337920 2.281244 10.236757 0.000000 46 H 8.334676 7.935795 4.777584 7.401031 4.298879 47 H 13.105072 11.246681 4.716164 11.429348 2.459447 48 H 10.351901 10.136434 6.332075 8.995970 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703465511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160879753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001216 -0.000001754 -0.000001516 2 9 0.000000897 -0.000001239 0.000001209 3 9 -0.000000572 0.000000895 0.000002733 4 8 -0.000000578 0.000000723 0.000000552 5 7 0.000000341 -0.000000529 0.000002290 6 7 -0.000000030 -0.000000204 -0.000001350 7 7 -0.000000100 0.000000237 0.000002550 8 7 0.000000305 -0.000000463 0.000004086 9 7 -0.000000825 0.000001229 -0.000003401 10 6 0.000000050 -0.000000069 0.000000708 11 6 0.000000212 -0.000000091 -0.000000564 12 6 0.000000568 -0.000000799 0.000001165 13 6 0.000000022 0.000000365 0.000001019 14 6 -0.000000349 0.000000523 -0.000001265 15 6 0.000000502 -0.000000625 -0.000001151 16 6 0.000000080 -0.000000410 0.000001403 17 6 -0.000000993 0.000001123 0.000001317 18 6 0.000000539 -0.000000696 -0.000001934 19 6 -0.000000114 -0.000000172 0.000001661 20 6 -0.000001089 0.000001287 0.000002177 21 6 0.000000518 -0.000000884 0.000003229 22 6 0.000001160 -0.000001591 -0.000001803 23 6 -0.000000372 0.000000726 0.000002126 24 6 0.000000333 -0.000000279 -0.000002201 25 6 -0.000000253 0.000000119 0.000003801 26 6 0.000000616 -0.000000751 -0.000002827 27 6 -0.000000390 0.000000589 -0.000001932 28 6 0.000000287 -0.000000360 -0.000003124 29 6 -0.000000584 0.000000948 -0.000002196 30 6 -0.000000243 0.000000526 -0.000002869 31 6 -0.000000715 0.000000861 -0.000003079 32 1 0.000000514 -0.000000727 -0.000000577 33 1 0.000000530 -0.000000795 0.000000882 34 1 0.000000917 -0.000001368 0.000001117 35 1 -0.000000746 0.000001069 -0.000001312 36 1 -0.000000592 0.000000832 -0.000000900 37 1 -0.000000224 0.000000374 -0.000002096 38 1 -0.000000616 0.000000899 0.000001298 39 1 -0.000001158 0.000001619 0.000001367 40 1 0.000000488 -0.000000684 0.000002007 41 1 -0.000001441 0.000002007 0.000002317 42 1 0.000001021 -0.000001510 0.000003105 43 1 0.000001581 -0.000002090 -0.000002187 44 1 -0.000000571 0.000000714 0.000004239 45 1 0.000001062 -0.000001408 -0.000003037 46 1 -0.000000639 0.000000920 -0.000001454 47 1 0.000000578 -0.000000717 -0.000003581 48 1 -0.000001145 0.000001631 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001464 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 0.000000049 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= 1.96D-11 DEPred=-2.73D-12 R=-7.16D+00 Trust test=-7.16D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00252 0.00330 0.00369 0.00646 Eigenvalues --- 0.00701 0.01018 0.01249 0.01464 0.01538 Eigenvalues --- 0.01824 0.01895 0.01934 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02166 0.02172 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02254 0.02268 0.02270 0.02444 Eigenvalues --- 0.02476 0.02511 0.02740 0.03052 0.04058 Eigenvalues --- 0.04909 0.05125 0.05427 0.05625 0.05654 Eigenvalues --- 0.05680 0.05931 0.06233 0.06706 0.06878 Eigenvalues --- 0.07895 0.08540 0.08728 0.09192 0.12595 Eigenvalues --- 0.14414 0.14901 0.15496 0.15968 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16050 0.16110 0.16234 0.16353 0.17234 Eigenvalues --- 0.17832 0.20226 0.20761 0.21594 0.22035 Eigenvalues --- 0.22518 0.22764 0.23177 0.23923 0.24204 Eigenvalues --- 0.24517 0.24702 0.24960 0.25005 0.25151 Eigenvalues --- 0.25347 0.25834 0.25936 0.26542 0.27427 Eigenvalues --- 0.28096 0.28666 0.30769 0.32012 0.32261 Eigenvalues --- 0.32950 0.33655 0.34263 0.34452 0.34463 Eigenvalues --- 0.34587 0.34669 0.34899 0.35268 0.35341 Eigenvalues --- 0.35367 0.35408 0.35476 0.35552 0.35592 Eigenvalues --- 0.35701 0.35925 0.35978 0.36122 0.36286 Eigenvalues --- 0.37362 0.41032 0.41739 0.42347 0.42538 Eigenvalues --- 0.43321 0.44597 0.45055 0.45573 0.46096 Eigenvalues --- 0.46560 0.46723 0.47320 0.47470 0.47723 Eigenvalues --- 0.49197 0.49255 0.49832 0.49925 0.52254 Eigenvalues --- 0.52939 0.53818 0.55320 0.56514 0.61179 Eigenvalues --- 0.63275 0.66856 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.20105384D-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= 1.51514193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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0.00000 0.00000 0.00000 1.20571 D48 -3.05718 0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07304 0.00000 0.00000 -0.00000 -0.00000 0.07304 D50 1.15558 -0.00000 0.00000 -0.00000 -0.00000 1.15558 D51 -1.99739 -0.00000 0.00000 -0.00000 -0.00000 -1.99739 D52 -0.95594 0.00000 0.00000 -0.00000 -0.00000 -0.95594 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03876 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87914 -0.00000 0.00000 -0.00002 -0.00002 1.87912 D64 -1.25138 -0.00000 0.00000 -0.00001 -0.00001 -1.25139 D65 -2.23766 -0.00000 0.00000 -0.00002 -0.00002 -2.23768 D66 0.91501 0.00000 0.00000 -0.00001 -0.00001 0.91500 D67 -0.15532 -0.00000 0.00000 -0.00002 -0.00002 -0.15534 D68 2.99735 0.00000 0.00000 -0.00001 -0.00001 2.99734 D69 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01976 0.00000 0.00000 -0.00000 -0.00000 0.01976 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 0.00000 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-3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13345 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.947477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632815 2.627168 2 9 0 -3.562657 -1.018493 1.751308 3 9 0 -6.953592 -0.906290 -1.480986 4 8 0 -0.769908 0.275795 -1.203419 5 7 0 -2.139035 1.986196 0.764134 6 7 0 1.556389 -1.068333 0.257605 7 7 0 -1.855450 2.696739 -0.349182 8 7 0 -3.726652 3.486152 0.631578 9 7 0 8.613799 0.927583 -1.746026 10 6 0 -1.497872 -0.216078 -0.101657 11 6 0 -0.873043 -1.582434 0.305172 12 6 0 -1.382057 0.793754 1.068251 13 6 0 -2.971754 -0.418646 -0.466334 14 6 0 -0.802264 -2.536149 -0.888745 15 6 0 0.489372 -1.405812 0.914324 16 6 0 -3.934345 -0.803630 0.467655 17 6 0 -3.417772 -0.208019 -1.772169 18 6 0 2.655989 -0.964107 1.077919 19 6 0 -5.274482 -0.974165 0.158684 20 6 0 -4.752314 -0.367960 -2.134249 21 6 0 -3.261190 2.458877 1.325374 22 6 0 2.411946 -1.233506 2.402314 23 6 0 -5.660320 -0.748643 -1.156137 24 6 0 3.943140 -0.572108 0.491545 25 6 0 -2.836334 3.584682 -0.383263 26 6 0 5.139639 -0.644957 1.221766 27 6 0 3.983047 -0.109402 -0.833017 28 6 0 6.342567 -0.258791 0.652486 29 6 0 5.180588 0.277923 -1.414152 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605741 0.603604 -1.263665 32 1 0 -1.530981 -2.008818 1.069280 33 1 0 -0.331580 1.063812 1.198873 34 1 0 -1.765724 0.383480 2.000959 35 1 0 -0.133831 -2.135161 -1.652079 36 1 0 -1.794023 -2.674802 -1.327221 37 1 0 -0.424422 -3.511157 -0.570260 38 1 0 -0.985533 1.225428 -1.277877 39 1 0 -2.686374 0.083495 -2.517742 40 1 0 -5.988707 -1.269854 0.918419 41 1 0 -5.088742 -0.202501 -3.151997 42 1 0 -3.687315 2.036002 2.224071 43 1 0 3.095245 -1.209144 3.239873 44 1 0 -2.900778 4.328123 -1.165677 45 1 0 5.137250 -1.017252 2.241191 46 1 0 3.057617 -0.056129 -1.396353 47 1 0 7.264177 -0.319480 1.222286 48 1 0 5.204268 0.637627 -2.437876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771158 4.686017 0.000000 4 O 4.545608 4.266736 6.301771 0.000000 5 N 4.998342 3.468338 6.048719 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058257 4.821087 7 N 5.869761 4.596690 6.344592 2.787308 1.350838 8 N 7.094582 4.644622 5.845479 4.734547 2.188142 9 N 9.345222 12.817357 15.677277 9.421954 11.092566 10 C 3.815769 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105376 6.373430 2.395726 3.814250 12 C 3.593732 2.916474 6.358519 2.409043 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826789 14 C 3.952745 4.110101 6.391089 2.829681 4.997056 15 C 1.749178 4.155659 7.834842 2.983022 4.293809 16 C 5.235030 1.353545 3.594940 3.737821 3.330791 17 C 6.233271 3.618390 3.615853 2.751134 3.589231 18 C 2.536732 6.255235 9.944616 4.298678 5.638706 19 C 6.554758 2.338538 2.347879 4.869180 4.354462 20 C 7.394406 4.115340 2.358427 4.140099 4.557620 21 C 5.884018 3.516305 5.730082 4.167388 1.340765 22 C 1.712524 6.013811 10.143983 5.040188 5.810468 23 C 7.505982 3.595309 1.342733 4.996783 4.854506 24 C 3.975730 7.623861 11.078868 5.079829 6.603944 25 C 7.016558 5.125735 6.190771 3.986414 2.087559 26 C 4.702747 8.726391 12.394329 6.453840 7.753160 27 C 4.966851 8.027629 10.984761 4.782903 6.665006 28 C 6.077123 9.994900 13.481795 7.370039 8.774395 29 C 6.285556 9.388566 12.192012 5.954227 7.825600 30 C 6.759503 10.295004 13.392454 7.158045 8.809013 31 C 8.184048 11.681368 14.639030 8.382278 10.049089 32 H 2.797425 2.360850 6.092958 3.311170 4.052528 33 H 3.241524 3.883431 7.410397 2.565951 2.075255 34 H 3.293379 2.292776 6.379767 3.357272 2.058591 35 H 4.400750 4.958511 6.931705 2.533496 5.181169 36 H 4.822401 3.917750 5.456412 3.125726 5.120323 37 H 3.893458 4.631584 7.088358 3.855031 5.911125 38 H 5.145131 4.566476 6.340599 0.976647 2.465591 39 H 6.426994 4.495224 4.501521 2.331795 3.832826 40 H 6.972943 2.577325 2.611576 5.841840 5.044368 41 H 8.347112 5.199728 2.601012 4.762147 5.369101 42 H 5.780831 3.093377 5.749182 4.832936 2.128630 43 H 2.449391 6.824942 11.106636 6.073491 6.613409 44 H 7.958234 6.126433 6.627504 4.578579 3.128744 45 H 4.435290 8.713689 12.651299 6.959298 8.009165 46 H 4.893372 7.393371 10.047599 3.846732 5.986984 47 H 6.780742 10.862266 14.484370 8.413378 9.692597 48 H 7.109461 9.856519 12.292798 6.111103 8.123767 6 7 8 9 10 6 N 0.000000 7 N 5.117089 0.000000 8 N 6.985250 2.255318 0.000000 9 N 7.602977 10.709168 12.825210 0.000000 10 C 3.191226 2.945103 4.383104 10.308143 0.000000 11 C 2.483688 4.438989 5.825821 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385336 1.549793 13 C 4.631443 3.311417 4.125861 11.733499 1.531781 14 C 3.005304 5.365020 6.865241 10.069490 2.546783 15 C 1.297573 4.891376 6.464218 8.861631 2.529194 16 C 5.501123 4.152301 4.297934 12.858982 2.570162 17 C 5.440809 3.592124 4.418179 12.085073 2.544934 18 C 1.375826 5.982599 7.793724 6.859203 4.382409 19 C 6.832237 5.042147 4.744875 14.146694 3.860733 20 C 6.783158 4.579373 4.853448 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360977 3.507291 22 C 2.314959 6.420921 7.943114 7.768013 4.753074 23 C 7.360826 5.196043 4.986831 14.384304 4.326838 24 C 2.448988 6.709383 8.678409 5.391740 5.484821 25 C 6.430962 1.323532 1.353617 11.833125 4.039376 26 C 3.734773 7.909872 9.799260 4.832232 6.781735 27 C 2.828016 6.495889 8.632062 4.832473 5.530528 28 C 4.870194 8.771886 10.743100 3.509821 7.876741 29 C 4.212125 7.516027 9.685901 3.509863 6.824113 30 C 5.063493 8.598358 10.693821 2.592089 7.897771 31 C 6.457886 9.733017 11.845850 1.163537 9.214006 32 H 3.327940 4.925401 5.933570 10.930003 2.141519 33 H 2.999410 2.717554 4.209045 9.418642 2.165579 34 H 4.022870 3.298845 3.917526 11.048550 2.202773 35 H 2.764392 5.292331 7.051426 9.268780 2.819095 36 H 4.039515 5.460200 6.747541 11.021585 2.763157 37 H 3.252132 6.374534 7.830165 10.137765 3.497060 38 H 3.752388 1.945247 4.033686 9.615356 1.929747 39 H 5.199068 3.496016 4.751681 11.357903 2.709197 40 H 7.576659 5.867238 5.274350 15.005372 4.724256 41 H 7.518831 5.168708 5.456821 13.820763 4.711592 42 H 6.403149 3.227062 2.154185 12.973345 3.908265 43 H 3.358843 7.255799 8.682585 7.738167 5.766171 44 H 7.142395 2.102567 2.149676 12.020232 4.873402 45 H 4.093871 8.330763 10.071755 5.636194 7.082066 46 H 2.452309 5.728270 7.917484 5.653417 4.738597 47 H 5.836971 9.733175 11.646033 3.491063 8.862112 48 H 4.845920 7.644750 9.863922 3.491080 7.148805 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854881 2.489387 0.000000 16 C 3.162990 3.070264 1.395395 3.827711 4.486804 17 C 3.560900 3.635336 1.395886 3.611303 4.890575 18 C 3.665179 4.404087 5.861207 4.277686 2.217227 19 C 4.445685 4.370792 2.449858 4.851560 5.829179 20 C 4.740724 4.792099 2.440266 4.674956 6.151927 21 C 4.803775 2.523864 3.402077 5.991571 5.401064 22 C 3.912915 4.503772 6.154459 4.781119 2.437231 23 C 5.074313 5.062650 2.795194 5.183376 6.522070 24 C 4.924542 5.527738 6.982610 5.318037 3.578032 25 C 5.570237 3.465703 4.006479 6.469739 6.135884 26 C 6.153970 6.680267 8.288281 6.583090 4.722118 27 C 5.200664 5.763232 6.971323 5.365763 4.115779 28 C 7.344228 7.807082 9.382638 7.655741 5.970268 29 C 6.562275 7.035390 8.236763 6.632464 5.501297 30 C 7.522331 7.964601 9.362874 7.679863 6.298507 31 C 8.895492 9.287330 10.656647 8.982937 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188008 2.618009 34 H 2.745431 1.088792 2.861023 4.219346 3.076979 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235432 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418241 2.703082 3.786089 3.728875 39 H 3.745976 3.881373 2.131164 3.614697 4.907390 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623909 5.704606 3.426535 5.379787 7.007016 42 H 4.969444 2.862396 3.711550 6.238405 5.568324 43 H 4.949659 5.364119 7.153275 5.830696 3.498204 44 H 6.419485 4.448450 4.798534 7.183222 6.978361 45 H 6.339655 6.867088 8.570004 6.883413 4.849157 46 H 4.546964 5.148522 6.111438 4.615934 3.709009 47 H 8.285560 8.718967 10.374756 8.627720 6.868256 48 H 7.027567 7.463040 8.476439 6.967861 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751685 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090430 6.840399 4.147323 4.709930 22 C 6.648542 7.243172 1.373374 8.011386 8.523860 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880923 7.709733 1.467738 9.232389 9.085559 25 C 4.602930 4.080650 7.279570 5.198208 4.728668 26 C 9.106648 9.076554 2.508199 10.473416 10.449416 27 C 8.053496 7.460821 2.478564 9.350569 8.835530 28 C 10.293004 10.057124 3.777475 11.649525 11.440026 29 C 9.369790 8.619520 3.758545 10.646598 9.979893 30 C 10.414190 9.856196 4.267154 11.731562 11.230805 31 C 11.753780 11.065042 5.695680 13.054217 12.426720 32 H 2.755102 3.857031 4.315346 3.989172 4.830320 33 H 4.123340 4.468693 3.612846 5.446800 5.718615 34 H 2.909153 4.161204 4.713761 4.189101 5.155999 35 H 4.550841 3.809536 4.075213 5.572528 4.968488 36 H 3.362119 2.986563 5.339830 4.148937 3.837226 37 H 4.552750 4.616866 4.323528 5.521845 5.572827 38 H 3.982392 2.866161 4.858449 5.029612 4.178623 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846539 2.167048 8.857375 3.404493 1.084607 42 H 3.348064 4.591101 7.109980 3.980707 5.090010 43 H 7.567349 8.279022 2.219692 8.921955 9.548453 44 H 5.483695 4.605615 7.994941 5.958411 5.139991 45 H 9.245805 9.484214 2.740927 10.618044 10.833722 46 H 7.274669 6.488064 2.666037 8.525538 7.850908 47 H 11.234357 11.094288 4.655296 12.600708 12.476567 48 H 9.697091 8.688950 4.628185 10.915320 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711889 8.835109 0.000000 24 C 7.860312 2.536345 9.745382 0.000000 25 C 2.089828 7.649759 5.229716 8.000341 0.000000 26 C 8.956475 3.029917 11.059127 1.403617 9.169629 27 C 7.983337 3.768201 9.669931 1.403621 7.768686 28 C 10.003532 4.411548 12.148266 2.425143 10.004863 29 C 9.139211 4.951284 10.892461 2.426007 8.733180 30 C 10.088750 5.212542 12.075890 2.799651 9.809025 31 C 11.324105 6.617393 13.335235 4.228203 10.894901 32 H 4.797864 4.233764 4.857156 5.688929 5.924615 33 H 3.247279 3.775298 6.101355 4.631391 3.889952 34 H 2.645771 4.497628 5.139731 5.981856 4.132603 35 H 6.304822 4.871557 5.719307 4.864150 6.452133 36 H 5.961837 5.803184 4.322917 6.375286 6.415497 37 H 6.876190 4.697752 5.948896 5.370385 7.496881 38 H 3.671093 5.579698 5.075963 5.536588 3.129197 39 H 4.554381 7.206547 3.375023 7.309998 4.103266 40 H 4.637714 8.530782 2.164089 9.965473 5.932820 41 H 5.519939 9.390083 2.146725 9.746122 5.204035 42 H 1.080769 6.922603 4.803415 8.247892 3.149725 43 H 7.584455 1.081201 9.808001 2.945852 8.443430 44 H 3.135173 8.478638 5.778296 8.578919 1.081216 45 H 9.135425 2.738615 11.322611 2.164559 9.573066 46 H 7.325324 4.029018 8.748697 2.148149 7.001464 47 H 10.886379 5.076619 13.148525 3.409852 10.947173 48 H 9.441556 5.892847 11.027414 3.411071 8.806693 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134412 8.076452 7.512774 8.386296 33 H 5.731898 4.911315 6.825838 6.150571 7.008401 34 H 7.024874 6.428275 8.244712 7.741148 8.563306 35 H 6.187825 4.660821 7.125695 5.841459 6.979790 36 H 7.661153 6.340351 8.715529 7.574388 8.680368 37 H 6.510394 5.573756 7.606913 6.818022 7.743759 38 H 6.874903 5.163958 7.722063 6.239984 7.448565 39 H 8.704082 6.881619 9.575452 7.946371 9.241525 40 H 11.150004 10.190685 12.375512 11.514759 12.545687 41 H 11.133074 9.363957 12.047908 10.426411 11.729339 42 H 9.279400 8.531295 10.408385 9.745112 10.622670 43 H 2.927560 4.311154 4.259441 5.312247 5.292626 44 H 9.750882 8.196910 10.477830 9.042916 10.156028 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323278 3.300971 0.000000 34 H 9.926257 2.578027 1.778471 0.000000 35 H 8.219044 3.061663 4.289576 4.727718 0.000000 36 H 9.955277 2.501188 4.743114 4.520030 1.775663 37 H 9.049618 2.483865 4.905996 4.855766 1.774300 38 H 8.613760 4.033237 2.566722 3.473951 3.486973 39 H 10.381274 4.310387 4.507694 4.621282 3.491029 40 H 13.895336 4.521078 6.125989 4.662509 6.452580 41 H 12.859451 5.808582 6.569947 6.159446 5.525945 42 H 11.905846 4.726932 3.641035 2.544232 6.711958 43 H 6.626649 5.172323 4.590767 5.263115 5.934277 44 H 11.147582 6.857710 4.779915 5.184219 7.047455 45 H 4.583081 6.842652 5.943514 7.047752 6.647674 46 H 4.597639 5.563054 4.413176 5.916046 3.817475 47 H 2.673705 8.957236 7.720724 9.090633 8.141818 48 H 2.673388 8.041604 6.637258 8.267323 6.066394 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133981 4.672327 2.394605 0.000000 40 H 4.961064 6.180686 6.006821 4.954207 0.000000 41 H 4.505247 6.274428 4.731556 2.501089 4.303193 42 H 6.195797 7.016105 4.496697 5.224840 4.234361 43 H 6.849193 5.674895 6.556673 8.261245 9.376088 44 H 7.091682 8.242643 3.647940 4.459923 6.724292 45 H 7.970168 6.712378 7.409584 9.223241 11.207161 46 H 5.513677 4.974359 4.243052 5.854096 9.416330 47 H 9.700439 8.515549 8.757584 10.637841 13.290391 48 H 7.821881 7.237579 6.324931 7.910478 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432975 7.587222 0.000000 44 H 5.409178 4.166875 9.274830 0.000000 45 H 11.589703 9.337858 2.281221 10.236683 0.000000 46 H 8.334679 7.935904 4.777599 7.401171 4.298879 47 H 13.105062 11.246646 4.716158 11.429300 2.459445 48 H 10.351900 10.136540 6.332090 8.996111 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702799054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160213192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3400 3140. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001151 -0.000001715 -0.000001527 2 9 0.000000744 -0.000001208 0.000000919 3 9 -0.000000811 0.000000855 0.000002664 4 8 -0.000000535 0.000000726 0.000000328 5 7 0.000000292 -0.000000653 0.000002518 6 7 0.000000274 -0.000000114 -0.000001396 7 7 -0.000000160 0.000000190 0.000002624 8 7 0.000000399 -0.000000401 0.000003904 9 7 -0.000000839 0.000001230 -0.000003409 10 6 0.000000009 -0.000000078 0.000000777 11 6 0.000000182 -0.000000204 -0.000000633 12 6 0.000000599 -0.000000626 0.000001195 13 6 -0.000000236 0.000000262 0.000000954 14 6 -0.000000404 0.000000457 -0.000001264 15 6 0.000000466 -0.000000626 -0.000000885 16 6 0.000000206 -0.000000419 0.000001538 17 6 -0.000000797 0.000001121 0.000001518 18 6 0.000000332 -0.000000712 -0.000001927 19 6 0.000000152 -0.000000176 0.000001921 20 6 -0.000001055 0.000001317 0.000002021 21 6 0.000000753 -0.000001017 0.000003119 22 6 0.000001215 -0.000001594 -0.000001828 23 6 -0.000000359 0.000000746 0.000002149 24 6 0.000000302 -0.000000288 -0.000002209 25 6 -0.000000491 0.000000356 0.000003882 26 6 0.000000713 -0.000000750 -0.000002798 27 6 -0.000000433 0.000000628 -0.000002021 28 6 0.000000259 -0.000000434 -0.000003045 29 6 -0.000000638 0.000000972 -0.000002141 30 6 -0.000000301 0.000000519 -0.000002897 31 6 -0.000000600 0.000000900 -0.000003116 32 1 0.000000555 -0.000000721 -0.000000582 33 1 0.000000547 -0.000000779 0.000000913 34 1 0.000000905 -0.000001387 0.000001062 35 1 -0.000000720 0.000001110 -0.000001323 36 1 -0.000000578 0.000000844 -0.000000891 37 1 -0.000000229 0.000000378 -0.000002089 38 1 -0.000000603 0.000000841 0.000001343 39 1 -0.000001127 0.000001608 0.000001386 40 1 0.000000463 -0.000000693 0.000002021 41 1 -0.000001481 0.000002008 0.000002262 42 1 0.000000988 -0.000001468 0.000003076 43 1 0.000001595 -0.000002106 -0.000002261 44 1 -0.000000560 0.000000704 0.000004227 45 1 0.000001042 -0.000001468 -0.000003042 46 1 -0.000000624 0.000000949 -0.000001435 47 1 0.000000594 -0.000000743 -0.000003588 48 1 -0.000001157 0.000001654 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001465 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 0.000000047 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= 4.55D-12 DEPred=-1.95D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00256 0.00327 0.00372 0.00647 Eigenvalues --- 0.00702 0.01022 0.01248 0.01468 0.01537 Eigenvalues --- 0.01822 0.01901 0.01934 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02255 0.02268 0.02270 0.02443 Eigenvalues --- 0.02482 0.02511 0.02739 0.03071 0.04060 Eigenvalues --- 0.04906 0.05132 0.05417 0.05625 0.05655 Eigenvalues --- 0.05681 0.05935 0.06237 0.06703 0.06889 Eigenvalues --- 0.07907 0.08516 0.08723 0.09185 0.12613 Eigenvalues --- 0.14221 0.14917 0.15531 0.15970 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16055 0.16113 0.16222 0.16358 0.17256 Eigenvalues --- 0.17826 0.20287 0.20784 0.21701 0.22028 Eigenvalues --- 0.22513 0.22761 0.23171 0.23944 0.24209 Eigenvalues --- 0.24522 0.24714 0.24957 0.25006 0.25164 Eigenvalues --- 0.25345 0.25836 0.25931 0.26491 0.27416 Eigenvalues --- 0.28107 0.28721 0.30797 0.32024 0.32163 Eigenvalues --- 0.32955 0.33687 0.34272 0.34451 0.34455 Eigenvalues --- 0.34576 0.34658 0.34907 0.35241 0.35341 Eigenvalues --- 0.35368 0.35396 0.35466 0.35553 0.35569 Eigenvalues --- 0.35701 0.35916 0.35978 0.36120 0.36279 Eigenvalues --- 0.37319 0.41002 0.41733 0.42353 0.42688 Eigenvalues --- 0.43321 0.44524 0.45071 0.45572 0.46017 Eigenvalues --- 0.46561 0.46642 0.47227 0.47445 0.47720 Eigenvalues --- 0.49109 0.49210 0.49757 0.49977 0.52243 Eigenvalues --- 0.53032 0.53840 0.55366 0.56522 0.61157 Eigenvalues --- 0.63253 0.66910 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.74150793D-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= 1.51868431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17842 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85315 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 -0.00000 -1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00000 1.06835 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94723 -0.00000 0.00000 0.00000 0.00000 1.94724 D14 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25598 D15 -0.18816 0.00000 0.00000 0.00001 0.00001 -0.18815 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 -0.00000 -0.00000 -2.99386 D19 0.15642 -0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12692 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93667 0.00000 0.00000 0.00000 0.00000 -0.93667 D31 1.22115 0.00000 0.00000 0.00000 0.00000 1.22115 D32 -3.01194 0.00000 0.00000 0.00000 0.00000 -3.01193 D33 -3.00733 -0.00000 0.00000 0.00000 0.00000 -3.00733 D34 -0.84951 -0.00000 0.00000 0.00000 0.00000 -0.84951 D35 1.20059 0.00000 0.00000 0.00000 0.00000 1.20059 D36 1.16878 -0.00000 0.00000 0.00000 0.00000 1.16878 D37 -2.95658 -0.00000 0.00000 0.00000 0.00000 -2.95658 D38 -0.90648 -0.00000 0.00000 0.00000 0.00000 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 -0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98972 0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07304 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15558 0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99739 0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95594 -0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03876 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87912 0.00000 0.00000 0.00001 0.00001 1.87913 D64 -1.25139 0.00000 0.00000 0.00001 0.00001 -1.25138 D65 -2.23768 0.00000 0.00000 0.00001 0.00001 -2.23767 D66 0.91500 0.00000 0.00000 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-0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00005 0.00005 -2.96779 D90 0.17579 0.00000 0.00000 0.00005 0.00005 0.17583 D91 0.18830 0.00000 0.00000 0.00005 0.00005 0.18835 D92 -2.95126 0.00000 0.00000 0.00005 0.00005 -2.95121 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.133519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632826 2.627171 2 9 0 -3.562654 -1.018483 1.751315 3 9 0 -6.953598 -0.906295 -1.480970 4 8 0 -0.769911 0.275777 -1.203430 5 7 0 -2.139025 1.986200 0.764112 6 7 0 1.556386 -1.068332 0.257610 7 7 0 -1.855438 2.696733 -0.349210 8 7 0 -3.726630 3.486167 0.631551 9 7 0 8.613790 0.927617 -1.746013 10 6 0 -1.497872 -0.216085 -0.101661 11 6 0 -0.873045 -1.582439 0.305179 12 6 0 -1.382052 0.793756 1.068238 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536163 -0.888732 15 6 0 0.489370 -1.405815 0.914329 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417777 -0.208033 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974162 0.158696 20 6 0 -4.752321 -0.367974 -2.134242 21 6 0 -3.261175 2.458893 1.325352 22 6 0 2.411947 -1.233517 2.402316 23 6 0 -5.660324 -0.748648 -1.156125 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836315 3.584683 -0.383294 26 6 0 5.139644 -0.645013 1.221749 27 6 0 3.983033 -0.109338 -0.832992 28 6 0 6.342571 -0.258839 0.652472 29 6 0 5.180573 0.277996 -1.414124 30 6 0 6.367991 0.206201 -0.671363 31 6 0 7.605733 0.603630 -1.263654 32 1 0 -1.530984 -2.008815 1.069289 33 1 0 -0.331574 1.063812 1.198858 34 1 0 -1.765720 0.383492 2.000949 35 1 0 -0.133834 -2.135182 -1.652068 36 1 0 -1.794027 -2.674817 -1.327207 37 1 0 -0.424429 -3.511170 -0.570239 38 1 0 -0.985531 1.225410 -1.277893 39 1 0 -2.686380 0.083473 -2.517744 40 1 0 -5.988707 -1.269844 0.918436 41 1 0 -5.088751 -0.202522 -3.151991 42 1 0 -3.687300 2.036029 2.224053 43 1 0 3.095249 -1.209154 3.239872 44 1 0 -2.900755 4.328119 -1.165712 45 1 0 5.137262 -1.017362 2.241154 46 1 0 3.057596 -0.056022 -1.396314 47 1 0 7.264188 -0.319573 1.222255 48 1 0 5.204245 0.637750 -2.437831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545618 4.266737 6.301770 0.000000 5 N 4.998356 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821076 7 N 5.869775 4.596697 6.344598 2.787308 1.350838 8 N 7.094596 4.644635 5.845493 4.734548 2.188142 9 N 9.345220 12.817348 15.677278 9.421949 11.092536 10 C 3.815776 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593745 2.916476 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110101 6.391093 2.829680 4.997057 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944616 4.298682 5.638701 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884033 3.516316 5.730089 4.167389 1.340764 22 C 1.712524 6.013810 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623855 11.078868 5.079830 6.603931 25 C 7.016572 5.125745 6.190784 3.986415 2.087559 26 C 4.702747 8.726392 12.394332 6.453850 7.753175 27 C 4.966849 8.027614 10.984758 4.782887 6.664954 28 C 6.077123 9.994899 13.481798 7.370046 8.774402 29 C 6.285554 9.388551 12.192011 5.954213 7.825547 30 C 6.759501 10.294996 13.392454 7.158043 8.808989 31 C 8.184046 11.681359 14.639030 8.382274 10.049061 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241538 3.883432 7.410398 2.565955 2.075255 34 H 3.293393 2.292776 6.379763 3.357273 2.058590 35 H 4.400744 4.958512 6.931711 2.533495 5.181168 36 H 4.822396 3.917752 5.456417 3.125723 5.120324 37 H 3.893447 4.631583 7.088361 3.855030 5.911126 38 H 5.145141 4.566478 6.340602 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331793 3.832825 40 H 6.972942 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369101 42 H 5.780845 3.093389 5.749188 4.832938 2.128631 43 H 2.449393 6.824943 11.106638 6.073501 6.613418 44 H 7.958248 6.126444 6.627519 4.578580 3.128744 45 H 4.435290 8.713696 12.651302 6.959315 8.009206 46 H 4.893370 7.393350 10.047594 3.846700 5.986900 47 H 6.780743 10.862269 14.484375 8.413390 9.692621 48 H 7.109458 9.856499 12.292794 6.111080 8.123691 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709134 12.825169 0.000000 10 C 3.191221 2.945105 4.383108 10.308135 0.000000 11 C 2.483688 4.438990 5.825825 10.025358 1.556551 12 C 3.571961 2.419622 3.596779 10.385315 1.549793 13 C 4.631441 3.311421 4.125870 11.733494 1.531781 14 C 3.005308 5.365020 6.865247 10.069501 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501120 4.152307 4.297947 12.858975 2.570162 17 C 5.440809 3.592127 4.418186 12.085073 2.544934 18 C 1.375826 5.982594 7.793717 6.859202 4.382409 19 C 6.832235 5.042153 4.744890 14.146689 3.860733 20 C 6.783158 4.579378 4.853458 13.434366 3.840038 21 C 6.065499 2.199277 1.324123 12.360941 3.507294 22 C 2.314959 6.420929 7.943120 7.768010 4.753079 23 C 7.360826 5.196049 4.986845 14.384303 4.326838 24 C 2.448988 6.709370 8.678393 5.391739 5.484818 25 C 6.430951 1.323532 1.353616 11.833085 4.039379 26 C 3.734769 7.909889 9.799276 4.832232 6.781741 27 C 2.828020 6.495831 8.632001 4.832472 5.530512 28 C 4.870191 8.771893 10.743106 3.509821 7.876744 29 C 4.212128 7.515968 9.685836 3.509862 6.824098 30 C 5.063493 8.598331 10.693789 2.592089 7.897765 31 C 6.457886 9.732987 11.845812 1.163537 9.213999 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999397 2.717555 4.209044 9.418617 2.165580 34 H 4.022862 3.298845 3.917527 11.048530 2.202772 35 H 2.764395 5.292330 7.051430 9.268791 2.819095 36 H 4.039518 5.460201 6.747549 11.021596 2.763156 37 H 3.252140 6.374535 7.830170 10.137784 3.497060 38 H 3.752382 1.945245 4.033686 9.615341 1.929747 39 H 5.199068 3.496017 4.751685 11.357904 2.709196 40 H 7.576656 5.867245 5.274366 15.005366 4.724257 41 H 7.518833 5.168711 5.456830 13.820767 4.711593 42 H 6.403140 3.227062 2.154185 12.973312 3.908268 43 H 3.358842 7.255809 8.682593 7.738161 5.766177 44 H 7.142383 2.102567 2.149676 12.020187 4.873405 45 H 4.093864 8.330806 10.071802 5.636195 7.082079 46 H 2.452319 5.728175 7.917390 5.653417 4.738569 47 H 5.836967 9.733200 11.646058 3.491064 8.862120 48 H 4.845925 7.644662 9.863828 3.491079 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851562 5.829178 20 C 4.740725 4.792099 2.440266 4.674960 6.151928 21 C 4.803778 2.523864 3.402083 5.991575 5.401064 22 C 3.912915 4.503779 6.154462 4.781115 2.437231 23 C 5.074314 5.062650 2.795194 5.183379 6.522070 24 C 4.924542 5.527729 6.982608 5.318040 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153966 6.680280 8.288285 6.583077 4.722115 27 C 5.200669 5.763192 6.971313 5.365790 4.115782 28 C 7.344225 7.807087 9.382641 7.655733 5.970266 29 C 6.562280 7.035352 8.236753 6.632490 5.501299 30 C 7.522331 7.964583 9.362871 7.679872 6.298507 31 C 8.895494 9.287310 10.656643 8.982948 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861020 4.219345 3.076978 35 H 2.163971 4.187695 3.522249 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479505 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969448 2.862398 3.711555 6.238411 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448451 4.798543 7.183226 6.978361 45 H 6.339646 6.867120 8.570012 6.883383 4.849150 46 H 4.546973 5.148457 6.111420 4.615983 3.709015 47 H 8.285555 8.718984 10.374763 8.627703 6.868253 48 H 7.027574 7.462986 8.476425 6.967900 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090434 6.840393 4.147333 4.709935 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080658 7.279564 5.198220 4.728678 26 C 9.106650 9.076560 2.508199 10.473417 10.449420 27 C 8.053484 7.460816 2.478564 9.350560 8.835527 28 C 10.293005 10.057129 3.777475 11.649526 11.440031 29 C 9.369779 8.619515 3.758544 10.646590 9.979891 30 C 10.414185 9.856197 4.267153 11.731558 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612841 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189098 5.155995 35 H 4.550843 3.809542 4.075212 5.572532 4.968494 36 H 3.362122 2.986566 5.339830 4.148941 3.837229 37 H 4.552750 4.616869 4.323529 5.521846 5.572830 38 H 3.982394 2.866163 4.858449 5.029614 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591104 7.109975 3.980716 5.090013 43 H 7.567351 8.279027 2.219691 8.921956 9.548458 44 H 5.483707 4.605625 7.994934 5.958425 5.140003 45 H 9.245811 9.484221 2.740925 10.618048 10.833727 46 H 7.274652 6.488053 2.666037 8.525526 7.850901 47 H 11.234361 11.094295 4.655296 12.600712 12.476574 48 H 9.697076 8.688942 4.628184 10.915308 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711897 8.835110 0.000000 24 C 7.860298 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229728 8.000326 0.000000 26 C 8.956490 3.029918 11.059129 1.403616 9.169646 27 C 7.983283 3.768197 9.669926 1.403621 7.768624 28 C 10.003537 4.411548 12.148269 2.425143 10.004869 29 C 9.139154 4.951280 10.892457 2.426007 8.733114 30 C 10.088722 5.212540 12.075889 2.799650 9.808994 31 C 11.324073 6.617390 13.335235 4.228203 10.894864 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775306 6.101355 4.631378 3.889952 34 H 2.645771 4.497635 5.139727 5.981848 4.132604 35 H 6.304825 4.871554 5.719312 4.864153 6.452135 36 H 5.961843 5.803181 4.322921 6.375289 6.415503 37 H 6.876194 4.697746 5.948899 5.370392 7.496884 38 H 3.671092 5.579706 5.075965 5.536583 3.129197 39 H 4.554382 7.206552 3.375023 7.310001 4.103271 40 H 4.637725 8.530780 2.164090 9.965469 5.932833 41 H 5.519943 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922609 4.803421 8.247879 3.149725 43 H 7.584463 1.081201 9.808004 2.945850 8.443439 44 H 3.135173 8.478645 5.778311 8.578903 1.081216 45 H 9.135468 2.738620 11.322614 2.164558 9.573112 46 H 7.325239 4.029013 8.748689 2.148149 7.001366 47 H 10.886402 5.076621 13.148529 3.409852 10.947199 48 H 9.441474 5.892842 11.027408 3.411071 8.806596 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134417 8.076449 7.512779 8.386296 33 H 5.731913 4.911265 6.825844 6.150524 7.008380 34 H 7.024887 6.428240 8.244718 7.741114 8.563290 35 H 6.187811 4.660851 7.125686 5.841487 6.979799 36 H 7.661141 6.340375 8.715521 7.574412 8.680376 37 H 6.510375 5.573798 7.606902 6.818062 7.743774 38 H 6.874916 5.163925 7.722071 6.239952 7.448554 39 H 8.704088 6.881616 9.575458 7.946368 9.241527 40 H 11.150005 10.190675 12.375511 11.514749 12.545682 41 H 11.133079 9.363957 12.047914 10.426413 11.729343 42 H 9.279415 8.531244 10.408391 9.745060 10.622644 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750899 8.196845 10.477836 9.042846 10.155995 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323254 3.300971 0.000000 34 H 9.926239 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289574 4.727716 0.000000 36 H 9.955287 2.501188 4.743113 4.520030 1.775663 37 H 9.049635 2.483865 4.905994 4.855765 1.774300 38 H 8.613747 4.033237 2.566723 3.473950 3.486973 39 H 10.381276 4.310386 4.507694 4.621278 3.491034 40 H 13.895330 4.521076 6.125989 4.662507 6.452583 41 H 12.859456 5.808581 6.569948 6.159442 5.525952 42 H 11.905816 4.726938 3.641034 2.544233 6.711962 43 H 6.626643 5.172323 4.590777 5.263125 5.934272 44 H 11.147542 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842642 5.943554 7.047784 6.647643 46 H 4.597639 5.563063 4.413096 5.915991 3.817532 47 H 2.673705 8.957231 7.720745 9.090650 8.141800 48 H 2.673388 8.041611 6.637192 8.267274 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133981 4.672329 2.394606 0.000000 40 H 4.961068 6.180686 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195805 7.016111 4.496697 5.224840 4.234372 43 H 6.849190 5.674888 6.556682 8.261251 9.376087 44 H 7.091688 8.242647 3.647940 4.459929 6.724307 45 H 7.970140 6.712333 7.409610 9.223249 11.207163 46 H 5.513721 4.974429 4.242991 5.854086 9.416317 47 H 9.700423 8.515524 8.757602 10.637850 13.290393 48 H 7.821918 7.237638 6.324881 7.910472 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432981 7.587231 0.000000 44 H 5.409190 4.166874 9.274839 0.000000 45 H 11.589707 9.337900 2.281236 10.236729 0.000000 46 H 8.334677 7.935827 4.777589 7.401069 4.298879 47 H 13.105069 11.246668 4.716162 11.429326 2.459447 48 H 10.351900 10.136465 6.332080 8.996006 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701008375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158422885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2775 2532. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001283 -0.000001761 -0.000001411 2 9 0.000000865 -0.000001215 0.000001094 3 9 -0.000000611 0.000000889 0.000002713 4 8 -0.000000574 0.000000754 0.000000616 5 7 0.000000291 -0.000000557 0.000002338 6 7 0.000000132 -0.000000156 -0.000001458 7 7 -0.000000068 0.000000232 0.000002655 8 7 0.000000240 -0.000000540 0.000004209 9 7 -0.000000811 0.000001227 -0.000003410 10 6 -0.000000020 0.000000032 0.000000567 11 6 0.000000107 -0.000000161 -0.000000614 12 6 0.000000496 -0.000000744 0.000001196 13 6 -0.000000199 0.000000274 0.000001142 14 6 -0.000000360 0.000000553 -0.000001319 15 6 0.000000463 -0.000000626 -0.000001090 16 6 0.000000184 -0.000000352 0.000001243 17 6 -0.000000837 0.000001113 0.000001513 18 6 0.000000479 -0.000000747 -0.000001879 19 6 0.000000154 -0.000000182 0.000001911 20 6 -0.000000956 0.000001342 0.000002033 21 6 0.000000553 -0.000000875 0.000003169 22 6 0.000001141 -0.000001547 -0.000001839 23 6 -0.000000621 0.000000681 0.000002132 24 6 0.000000332 -0.000000286 -0.000002160 25 6 -0.000000218 0.000000148 0.000003672 26 6 0.000000585 -0.000000750 -0.000002775 27 6 -0.000000391 0.000000575 -0.000001984 28 6 0.000000300 -0.000000373 -0.000003066 29 6 -0.000000632 0.000000951 -0.000002227 30 6 -0.000000280 0.000000527 -0.000002884 31 6 -0.000000635 0.000000883 -0.000003105 32 1 0.000000550 -0.000000744 -0.000000581 33 1 0.000000557 -0.000000807 0.000000888 34 1 0.000000949 -0.000001350 0.000001099 35 1 -0.000000751 0.000001060 -0.000001302 36 1 -0.000000568 0.000000846 -0.000000875 37 1 -0.000000220 0.000000362 -0.000002075 38 1 -0.000000590 0.000000834 0.000001285 39 1 -0.000001173 0.000001613 0.000001348 40 1 0.000000444 -0.000000689 0.000001991 41 1 -0.000001475 0.000002007 0.000002271 42 1 0.000001053 -0.000001497 0.000003058 43 1 0.000001531 -0.000002106 -0.000002222 44 1 -0.000000574 0.000000731 0.000004220 45 1 0.000001072 -0.000001401 -0.000003067 46 1 -0.000000648 0.000000922 -0.000001436 47 1 0.000000593 -0.000000726 -0.000003581 48 1 -0.000001141 0.000001635 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 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= -2.41D-11 DEPred=-1.13D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00231 0.00354 0.00371 0.00648 Eigenvalues --- 0.00700 0.01020 0.01249 0.01467 0.01538 Eigenvalues --- 0.01822 0.01901 0.01932 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02166 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02230 Eigenvalues --- 0.02245 0.02255 0.02269 0.02269 0.02446 Eigenvalues --- 0.02481 0.02511 0.02743 0.03064 0.04066 Eigenvalues --- 0.04908 0.05165 0.05425 0.05626 0.05657 Eigenvalues --- 0.05681 0.05936 0.06241 0.06707 0.06883 Eigenvalues --- 0.07895 0.08540 0.08726 0.09197 0.12635 Eigenvalues --- 0.14402 0.14939 0.15623 0.15971 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16064 0.16112 0.16240 0.16358 0.17270 Eigenvalues --- 0.17843 0.20314 0.20777 0.21790 0.22043 Eigenvalues --- 0.22529 0.22774 0.23217 0.23971 0.24218 Eigenvalues --- 0.24582 0.24708 0.24957 0.25003 0.25178 Eigenvalues --- 0.25352 0.25861 0.25950 0.26526 0.27441 Eigenvalues --- 0.28101 0.28726 0.30826 0.32055 0.32255 Eigenvalues --- 0.33014 0.33718 0.34274 0.34452 0.34462 Eigenvalues --- 0.34588 0.34675 0.34901 0.35278 0.35342 Eigenvalues --- 0.35369 0.35407 0.35469 0.35553 0.35588 Eigenvalues --- 0.35702 0.35923 0.35978 0.36157 0.36290 Eigenvalues --- 0.37369 0.41104 0.41757 0.42363 0.42735 Eigenvalues --- 0.43329 0.44611 0.45133 0.45646 0.46097 Eigenvalues --- 0.46562 0.46788 0.47295 0.47464 0.47754 Eigenvalues --- 0.49229 0.49361 0.49777 0.50181 0.52275 Eigenvalues --- 0.53093 0.53864 0.55456 0.56537 0.61264 Eigenvalues --- 0.63250 0.66950 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.56981724D-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: 0.43096 0.56904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 -0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 0.00000 -0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10886 0.00000 -0.00000 0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 0.00000 2.08287 A65 2.07580 0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 0.00000 2.12246 A68 2.15721 -0.00000 -0.00000 0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 0.00000 2.09972 A71 2.07533 0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 0.00000 2.10860 A73 2.07376 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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=-1.391992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632817 2.627171 2 9 0 -3.562657 -1.018492 1.751310 3 9 0 -6.953594 -0.906296 -1.480982 4 8 0 -0.769910 0.275789 -1.203422 5 7 0 -2.139033 1.986198 0.764125 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855447 2.696737 -0.349193 8 7 0 -3.726645 3.486160 0.631568 9 7 0 8.613797 0.927592 -1.746023 10 6 0 -1.497873 -0.216080 -0.101658 11 6 0 -0.873043 -1.582435 0.305176 12 6 0 -1.382057 0.793756 1.068246 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802265 -2.536153 -0.888739 15 6 0 0.489372 -1.405810 0.914327 16 6 0 -3.934345 -0.803631 0.467657 17 6 0 -3.417774 -0.208024 -1.772168 18 6 0 2.655989 -0.964107 1.077921 19 6 0 -5.274483 -0.974167 0.158687 20 6 0 -4.752316 -0.367966 -2.134247 21 6 0 -3.261186 2.458885 1.325365 22 6 0 2.411947 -1.233509 2.402316 23 6 0 -5.660321 -0.748647 -1.156134 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836327 3.584684 -0.383275 26 6 0 5.139642 -0.644982 1.221758 27 6 0 3.983042 -0.109375 -0.833007 28 6 0 6.342570 -0.258814 0.652479 29 6 0 5.180583 0.277953 -1.414141 30 6 0 6.367996 0.206189 -0.671369 31 6 0 7.605739 0.603611 -1.263662 32 1 0 -1.530981 -2.008816 1.069285 33 1 0 -0.331581 1.063814 1.198869 34 1 0 -1.765726 0.383485 2.000955 35 1 0 -0.133832 -2.135168 -1.652073 36 1 0 -1.794023 -2.674808 -1.327214 37 1 0 -0.424422 -3.511161 -0.570250 38 1 0 -0.985533 1.225422 -1.277882 39 1 0 -2.686376 0.083488 -2.517742 40 1 0 -5.988707 -1.269855 0.918424 41 1 0 -5.088745 -0.202509 -3.151995 42 1 0 -3.687312 2.036014 2.224063 43 1 0 3.095249 -1.209147 3.239873 44 1 0 -2.900769 4.328123 -1.165690 45 1 0 5.137256 -1.017299 2.241175 46 1 0 3.057609 -0.056083 -1.396336 47 1 0 7.264183 -0.319523 1.222271 48 1 0 5.204259 0.637678 -2.437858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998349 3.468343 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821084 7 N 5.869767 4.596695 6.344596 2.787308 1.350838 8 N 7.094588 4.644632 5.845488 4.734549 2.188142 9 N 9.345221 12.817356 15.677278 9.421954 11.092558 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593738 2.916476 6.358519 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255235 9.944617 4.298680 5.638706 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557620 21 C 5.884026 3.516314 5.730087 4.167389 1.340765 22 C 1.712524 6.013812 10.143985 5.040193 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623860 11.078869 5.079830 6.603942 25 C 7.016564 5.125743 6.190779 3.986416 2.087559 26 C 4.702747 8.726393 12.394331 6.453845 7.753170 27 C 4.966851 8.027624 10.984760 4.782897 6.664988 28 C 6.077123 9.994902 13.481797 7.370043 8.774402 29 C 6.285555 9.388562 12.192012 5.954223 7.825582 30 C 6.759502 10.295002 13.392455 7.158046 8.809008 31 C 8.184047 11.681367 14.639030 8.382278 10.049082 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410398 2.565954 2.075255 34 H 3.293387 2.292776 6.379764 3.357273 2.058590 35 H 4.400748 4.958510 6.931707 2.533496 5.181169 36 H 4.822399 3.917749 5.456414 3.125725 5.120323 37 H 3.893453 4.631582 7.088359 3.855031 5.911125 38 H 5.145135 4.566478 6.340601 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832825 40 H 6.972944 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369100 42 H 5.780839 3.093387 5.749186 4.832937 2.128630 43 H 2.449392 6.824945 11.106638 6.073496 6.613415 44 H 7.958240 6.126441 6.627514 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959306 8.009186 46 H 4.893371 7.393364 10.047597 3.846720 5.986952 47 H 6.780742 10.862270 14.484373 8.413384 9.692612 48 H 7.109460 9.856512 12.292797 6.111095 8.123740 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985247 2.255318 0.000000 9 N 7.602977 10.709159 12.825198 0.000000 10 C 3.191224 2.945104 4.383107 10.308142 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385332 1.549793 13 C 4.631443 3.311420 4.125867 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891376 6.464219 8.861631 2.529195 16 C 5.501122 4.152306 4.297943 12.858980 2.570162 17 C 5.440810 3.592125 4.418183 12.085074 2.544934 18 C 1.375826 5.982599 7.793723 6.859202 4.382410 19 C 6.832236 5.042151 4.744886 14.146693 3.860733 20 C 6.783158 4.579375 4.853455 13.434365 3.840038 21 C 6.065507 2.199277 1.324123 12.360967 3.507293 22 C 2.314959 6.420926 7.943118 7.768012 4.753077 23 C 7.360826 5.196046 4.986840 14.384304 4.326838 24 C 2.448988 6.709381 8.678406 5.391739 5.484821 25 C 6.430959 1.323532 1.353616 11.833113 4.039379 26 C 3.734771 7.909882 9.799270 4.832232 6.781739 27 C 2.828018 6.495867 8.632040 4.832472 5.530523 28 C 4.870192 8.771893 10.743107 3.509821 7.876744 29 C 4.212126 7.516006 9.685878 3.509862 6.824108 30 C 5.063493 8.598351 10.693812 2.592089 7.897770 31 C 6.457886 9.733009 11.845839 1.163537 9.214005 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418637 2.165580 34 H 4.022869 3.298845 3.917526 11.048547 2.202772 35 H 2.764393 5.292331 7.051429 9.268782 2.819095 36 H 4.039516 5.460201 6.747546 11.021588 2.763157 37 H 3.252134 6.374535 7.830168 10.137769 3.497060 38 H 3.752386 1.945246 4.033686 9.615352 1.929747 39 H 5.199068 3.496015 4.751683 11.357903 2.709196 40 H 7.576658 5.867243 5.274362 15.005371 4.724257 41 H 7.518832 5.168709 5.456826 13.820765 4.711593 42 H 6.403147 3.227062 2.154185 12.973337 3.908267 43 H 3.358842 7.255805 8.682591 7.738164 5.766175 44 H 7.142391 2.102567 2.149676 12.020218 4.873404 45 H 4.093868 8.330784 10.071778 5.636194 7.082073 46 H 2.452313 5.728232 7.917447 5.653417 4.738587 47 H 5.836969 9.733190 11.646049 3.491064 8.862117 48 H 4.845922 7.644717 9.863887 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560901 3.635335 1.395886 3.611305 4.890576 18 C 3.665178 4.404088 5.861207 4.277686 2.217226 19 C 4.445685 4.370793 2.449858 4.851560 5.829179 20 C 4.740725 4.792098 2.440266 4.674959 6.151928 21 C 4.803777 2.523864 3.402081 5.991573 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522070 24 C 4.924542 5.527738 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006484 6.469742 6.135885 26 C 6.153968 6.680276 8.288284 6.583083 4.722116 27 C 5.200666 5.763219 6.971320 5.365773 4.115780 28 C 7.344227 7.807088 9.382641 7.655736 5.970267 29 C 6.562277 7.035378 8.236760 6.632473 5.501298 30 C 7.522331 7.964598 9.362874 7.679865 6.298507 31 C 8.895493 9.287326 10.656647 8.982940 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614699 4.907391 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623910 5.704605 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711554 6.238409 5.568326 43 H 4.949659 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448451 4.798540 7.183225 6.978361 45 H 6.339650 6.867105 8.570009 6.883399 4.849154 46 H 4.546968 5.148498 6.111431 4.615954 3.709012 47 H 8.285558 8.718978 10.374760 8.627711 6.868254 48 H 7.027570 7.463021 8.476434 6.967876 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090432 6.840399 4.147330 4.709933 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602938 4.080655 7.279569 5.198216 4.728674 26 C 9.106650 9.076557 2.508199 10.473418 10.449418 27 C 8.053492 7.460820 2.478564 9.350566 8.835529 28 C 10.293006 10.057127 3.777475 11.649527 11.440029 29 C 9.369787 8.619519 3.758545 10.646595 9.979892 30 C 10.414190 9.856197 4.267154 11.731562 11.230806 31 C 11.753779 11.065043 5.695680 13.054216 12.426722 32 H 2.755102 3.857031 4.315346 3.989172 4.830321 33 H 4.123340 4.468694 3.612847 5.446800 5.718615 34 H 2.909151 4.161202 4.713763 4.189098 5.155996 35 H 4.550841 3.809539 4.075212 5.572528 4.968490 36 H 3.362119 2.986565 5.339829 4.148937 3.837228 37 H 4.552749 4.616868 4.323527 5.521845 5.572829 38 H 3.982393 2.866162 4.858449 5.029614 4.178624 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591103 7.109981 3.980714 5.090012 43 H 7.567352 8.279025 2.219692 8.921957 9.548456 44 H 5.483704 4.605621 7.994939 5.958421 5.139998 45 H 9.245808 9.484218 2.740926 10.618047 10.833725 46 H 7.274663 6.488060 2.666037 8.525534 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476571 48 H 9.697086 8.688948 4.628185 10.915316 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860310 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229724 8.000337 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169640 27 C 7.983318 3.768199 9.669929 1.403621 7.768663 28 C 10.003539 4.411548 12.148268 2.425143 10.004870 29 C 9.139192 4.951283 10.892460 2.426007 8.733156 30 C 10.088743 5.212541 12.075890 2.799651 9.809016 31 C 11.324097 6.617391 13.335236 4.228203 10.894890 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775303 6.101355 4.631390 3.889952 34 H 2.645771 4.497634 5.139728 5.981857 4.132603 35 H 6.304824 4.871555 5.719308 4.864150 6.452135 36 H 5.961840 5.803182 4.322919 6.375286 6.415502 37 H 6.876193 4.697748 5.948897 5.370385 7.496883 38 H 3.671093 5.579702 5.075964 5.536587 3.129198 39 H 4.554381 7.206549 3.375023 7.310000 4.103268 40 H 4.637722 8.530782 2.164090 9.965473 5.932829 41 H 5.519941 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922609 4.803419 8.247890 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778306 8.578914 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573088 46 H 7.325291 4.029016 8.748694 2.148149 7.001426 47 H 10.886394 5.076620 13.148528 3.409852 10.947188 48 H 9.441526 5.892845 11.027412 3.411071 8.806656 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134414 8.076450 7.512776 8.386296 33 H 5.731909 4.911299 6.825846 6.150557 7.008397 34 H 7.024884 6.428264 8.244720 7.741139 8.563304 35 H 6.187817 4.660832 7.125689 5.841469 6.979792 36 H 7.661146 6.340360 8.715524 7.574396 8.680370 37 H 6.510383 5.573772 7.606906 6.818036 7.743762 38 H 6.874910 5.163946 7.722069 6.239972 7.448563 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150006 10.190682 12.375513 11.514756 12.545686 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279411 8.531277 10.408393 9.745095 10.622664 43 H 2.927561 4.311151 4.259441 5.312243 5.292623 44 H 9.750892 8.196885 10.477836 9.042890 10.156018 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323274 3.300970 0.000000 34 H 9.926255 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743114 4.520029 1.775663 37 H 9.049622 2.483865 4.905996 4.855765 1.774300 38 H 8.613757 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621279 3.491032 40 H 13.895335 4.521077 6.125989 4.662507 6.452580 41 H 12.859454 5.808583 6.569948 6.159443 5.525948 42 H 11.905839 4.726936 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590773 5.263124 5.934274 44 H 11.147570 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943535 7.047770 6.647659 46 H 4.597639 5.563058 4.413147 5.916026 3.817498 47 H 2.673705 8.957233 7.720738 9.090645 8.141809 48 H 2.673388 8.041607 6.637236 8.267307 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672329 2.394605 0.000000 40 H 4.961064 6.180685 6.006822 4.954207 0.000000 41 H 4.505250 6.274431 4.731557 2.501089 4.303193 42 H 6.195802 7.016109 4.496698 5.224840 4.234369 43 H 6.849191 5.674891 6.556677 8.261248 9.376090 44 H 7.091687 8.242646 3.647941 4.459926 6.724303 45 H 7.970155 6.712356 7.409596 9.223245 11.207163 46 H 5.513695 4.974387 4.243028 5.854092 9.416325 47 H 9.700430 8.515535 8.757594 10.637845 13.290393 48 H 7.821895 7.237601 6.324912 7.910476 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409185 4.166874 9.274835 0.000000 45 H 11.589705 9.337881 2.281227 10.236705 0.000000 46 H 8.334678 7.935875 4.777594 7.401130 4.298879 47 H 13.105065 11.246661 4.716160 11.429315 2.459446 48 H 10.351900 10.136513 6.332086 8.996071 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699145957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156560429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2643. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2233 2033. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001734 -0.000001489 2 9 0.000000840 -0.000001201 0.000001013 3 9 -0.000000665 0.000000884 0.000002700 4 8 -0.000000588 0.000000773 0.000000523 5 7 0.000000377 -0.000000570 0.000002297 6 7 0.000000163 -0.000000157 -0.000001435 7 7 -0.000000181 0.000000198 0.000002697 8 7 0.000000257 -0.000000400 0.000004030 9 7 -0.000000738 0.000001257 -0.000003441 10 6 0.000000012 0.000000013 0.000000635 11 6 0.000000182 -0.000000176 -0.000000568 12 6 0.000000478 -0.000000701 0.000001194 13 6 -0.000000186 0.000000272 0.000001124 14 6 -0.000000363 0.000000547 -0.000001287 15 6 0.000000386 -0.000000649 -0.000001043 16 6 0.000000211 -0.000000385 0.000001408 17 6 -0.000000852 0.000001119 0.000001467 18 6 0.000000530 -0.000000708 -0.000001841 19 6 0.000000101 -0.000000174 0.000001858 20 6 -0.000001000 0.000001329 0.000002030 21 6 0.000000640 -0.000000957 0.000003185 22 6 0.000001165 -0.000001566 -0.000001887 23 6 -0.000000520 0.000000695 0.000002154 24 6 0.000000244 -0.000000290 -0.000002214 25 6 -0.000000237 0.000000167 0.000003747 26 6 0.000000639 -0.000000764 -0.000002798 27 6 -0.000000362 0.000000602 -0.000001947 28 6 0.000000345 -0.000000332 -0.000003234 29 6 -0.000000531 0.000000973 -0.000002145 30 6 -0.000000208 0.000000539 -0.000002885 31 6 -0.000000898 0.000000801 -0.000002993 32 1 0.000000533 -0.000000735 -0.000000584 33 1 0.000000550 -0.000000807 0.000000886 34 1 0.000000944 -0.000001363 0.000001101 35 1 -0.000000745 0.000001069 -0.000001312 36 1 -0.000000587 0.000000841 -0.000000892 37 1 -0.000000219 0.000000357 -0.000002081 38 1 -0.000000584 0.000000820 0.000001305 39 1 -0.000001157 0.000001611 0.000001347 40 1 0.000000455 -0.000000685 0.000001999 41 1 -0.000001464 0.000002002 0.000002284 42 1 0.000001010 -0.000001521 0.000003120 43 1 0.000001552 -0.000002104 -0.000002223 44 1 -0.000000577 0.000000716 0.000004233 45 1 0.000001060 -0.000001453 -0.000003044 46 1 -0.000000657 0.000000949 -0.000001434 47 1 0.000000559 -0.000000755 -0.000003595 48 1 -0.000001160 0.000001653 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000028 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= -3.50D-11 DEPred=-1.39D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00269 0.00324 0.00367 0.00640 Eigenvalues --- 0.00700 0.01018 0.01231 0.01470 0.01538 Eigenvalues --- 0.01823 0.01904 0.01930 0.02048 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02255 0.02268 0.02270 0.02446 Eigenvalues --- 0.02480 0.02511 0.02737 0.03078 0.04057 Eigenvalues --- 0.04906 0.05131 0.05414 0.05621 0.05656 Eigenvalues --- 0.05681 0.05940 0.06237 0.06700 0.06911 Eigenvalues --- 0.07889 0.08511 0.08724 0.09187 0.12570 Eigenvalues --- 0.13953 0.14922 0.15545 0.15968 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16064 0.16112 0.16216 0.16356 0.17273 Eigenvalues --- 0.17813 0.20314 0.20770 0.21702 0.22026 Eigenvalues --- 0.22500 0.22766 0.23109 0.23935 0.24201 Eigenvalues --- 0.24522 0.24708 0.24954 0.25005 0.25187 Eigenvalues --- 0.25342 0.25841 0.25947 0.26448 0.27385 Eigenvalues --- 0.28119 0.28724 0.30821 0.32028 0.32115 Eigenvalues --- 0.32995 0.33696 0.34266 0.34446 0.34453 Eigenvalues --- 0.34579 0.34656 0.34908 0.35201 0.35340 Eigenvalues --- 0.35367 0.35387 0.35465 0.35553 0.35567 Eigenvalues --- 0.35704 0.35917 0.35975 0.36141 0.36273 Eigenvalues --- 0.37357 0.40828 0.41716 0.42342 0.42650 Eigenvalues --- 0.43326 0.44540 0.45087 0.45592 0.45945 Eigenvalues --- 0.46546 0.46579 0.47177 0.47442 0.47724 Eigenvalues --- 0.48993 0.49228 0.49747 0.49959 0.52262 Eigenvalues --- 0.53008 0.53818 0.55231 0.56516 0.61171 Eigenvalues --- 0.63235 0.66829 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.06626345D-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= 1.54149548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 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0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00004 0.00004 -2.96778 D90 0.17581 0.00000 0.00000 0.00004 0.00004 0.17585 D91 0.18832 0.00000 0.00000 0.00004 0.00004 0.18837 D92 -2.95124 0.00000 0.00000 0.00004 0.00004 -2.95119 D93 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000030 0.000004 NO Predicted change in Energy=-7.309246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627172 2 9 0 -3.562653 -1.018479 1.751317 3 9 0 -6.953599 -0.906294 -1.480965 4 8 0 -0.769911 0.275772 -1.203432 5 7 0 -2.139021 1.986200 0.764107 6 7 0 1.556385 -1.068334 0.257610 7 7 0 -1.855433 2.696730 -0.349216 8 7 0 -3.726625 3.486169 0.631542 9 7 0 8.613786 0.927626 -1.746010 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305180 12 6 0 -1.382049 0.793756 1.068235 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802270 -2.536167 -0.888728 15 6 0 0.489370 -1.405817 0.914330 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417778 -0.208037 -1.772167 18 6 0 2.655986 -0.964113 1.077922 19 6 0 -5.274484 -0.974160 0.158699 20 6 0 -4.752322 -0.367977 -2.134240 21 6 0 -3.261170 2.458895 1.325346 22 6 0 2.411947 -1.233519 2.402317 23 6 0 -5.660325 -0.748647 -1.156122 24 6 0 3.943135 -0.572107 0.491548 25 6 0 -2.836309 3.584682 -0.383302 26 6 0 5.139645 -0.645027 1.221745 27 6 0 3.983029 -0.109321 -0.832986 28 6 0 6.342571 -0.258850 0.652468 29 6 0 5.180568 0.278015 -1.414117 30 6 0 6.367988 0.206207 -0.671361 31 6 0 7.605729 0.603638 -1.263651 32 1 0 -1.530985 -2.008815 1.069292 33 1 0 -0.331571 1.063810 1.198854 34 1 0 -1.765718 0.383494 2.000947 35 1 0 -0.133836 -2.135189 -1.652065 36 1 0 -1.794029 -2.674821 -1.327204 37 1 0 -0.424432 -3.511174 -0.570234 38 1 0 -0.985529 1.225406 -1.277897 39 1 0 -2.686381 0.083468 -2.517745 40 1 0 -5.988707 -1.269839 0.918440 41 1 0 -5.088752 -0.202526 -3.151989 42 1 0 -3.687297 2.036033 2.224048 43 1 0 3.095249 -1.209155 3.239873 44 1 0 -2.900748 4.328116 -1.165722 45 1 0 5.137265 -1.017390 2.241145 46 1 0 3.057590 -0.055995 -1.396303 47 1 0 7.264190 -0.319595 1.222248 48 1 0 5.204238 0.637782 -2.437819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998359 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332748 8.687274 3.058254 4.821073 7 N 5.869777 4.596697 6.344600 2.787307 1.350838 8 N 7.094598 4.644635 5.845493 4.734547 2.188142 9 N 9.345219 12.817344 15.677277 9.421946 11.092526 10 C 3.815777 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593747 2.916476 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834842 2.983026 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255230 9.944616 4.298682 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884035 3.516316 5.730088 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040199 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623853 11.078868 5.079829 6.603926 25 C 7.016574 5.125745 6.190784 3.986414 2.087559 26 C 4.702747 8.726392 12.394332 6.453852 7.753177 27 C 4.966849 8.027609 10.984757 4.782882 6.664939 28 C 6.077123 9.994898 13.481798 7.370047 8.774401 29 C 6.285553 9.388546 12.192009 5.954208 7.825532 30 C 6.759501 10.294992 13.392453 7.158040 8.808981 31 C 8.184045 11.681356 14.639029 8.382271 10.049052 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241541 3.883431 7.410398 2.565955 2.075255 34 H 3.293395 2.292776 6.379763 3.357273 2.058591 35 H 4.400743 4.958513 6.931712 2.533495 5.181168 36 H 4.822395 3.917753 5.456418 3.125722 5.120324 37 H 3.893445 4.631583 7.088361 3.855030 5.911125 38 H 5.145143 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832825 40 H 6.972941 2.577324 2.611576 5.841840 5.044372 41 H 8.347116 5.199728 2.601012 4.762146 5.369102 42 H 5.780848 3.093389 5.749186 4.832937 2.128631 43 H 2.449393 6.824941 11.106637 6.073502 6.613418 44 H 7.958250 6.126444 6.627520 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959318 8.009215 46 H 4.893369 7.393343 10.047591 3.846691 5.986878 47 H 6.780743 10.862270 14.484375 8.413392 9.692624 48 H 7.109457 9.856493 12.292792 6.111073 8.123670 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709123 12.825156 0.000000 10 C 3.191220 2.945104 4.383107 10.308132 0.000000 11 C 2.483688 4.438989 5.825824 10.025358 1.556551 12 C 3.571959 2.419622 3.596779 10.385308 1.549793 13 C 4.631440 3.311422 4.125869 11.733492 1.531781 14 C 3.005309 5.365020 6.865246 10.069504 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529194 16 C 5.501119 4.152308 4.297946 12.858973 2.570162 17 C 5.440809 3.592128 4.418185 12.085071 2.544934 18 C 1.375826 5.982591 7.793714 6.859202 4.382408 19 C 6.832234 5.042155 4.744890 14.146687 3.860733 20 C 6.783158 4.579379 4.853457 13.434365 3.840038 21 C 6.065496 2.199277 1.324123 12.360930 3.507293 22 C 2.314959 6.420928 7.943120 7.768009 4.753079 23 C 7.360825 5.196050 4.986844 14.384301 4.326838 24 C 2.448989 6.709364 8.678388 5.391739 5.484816 25 C 6.430947 1.323532 1.353616 11.833072 4.039379 26 C 3.734768 7.909890 9.799278 4.832231 6.781742 27 C 2.828021 6.495813 8.631984 4.832472 5.530507 28 C 4.870191 8.771892 10.743105 3.509820 7.876744 29 C 4.212129 7.515950 9.685818 3.509862 6.824093 30 C 5.063493 8.598322 10.693780 2.592089 7.897762 31 C 6.457886 9.732976 11.845801 1.163537 9.213996 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999393 2.717554 4.209044 9.418608 2.165580 34 H 4.022859 3.298845 3.917527 11.048523 2.202772 35 H 2.764396 5.292330 7.051430 9.268794 2.819095 36 H 4.039519 5.460201 6.747548 11.021599 2.763156 37 H 3.252142 6.374534 7.830169 10.137790 3.497060 38 H 3.752379 1.945245 4.033685 9.615334 1.929747 39 H 5.199068 3.496017 4.751683 11.357903 2.709196 40 H 7.576656 5.867246 5.274366 15.005364 4.724257 41 H 7.518833 5.168712 5.456828 13.820766 4.711593 42 H 6.403137 3.227062 2.154185 12.973302 3.908267 43 H 3.358842 7.255808 8.682593 7.738159 5.766177 44 H 7.142379 2.102567 2.149676 12.020173 4.873404 45 H 4.093862 8.330815 10.071812 5.636195 7.082081 46 H 2.452321 5.728149 7.917364 5.653416 4.738561 47 H 5.836966 9.733203 11.646063 3.491063 8.862121 48 H 4.845926 7.644637 9.863802 3.491079 7.148776 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740725 4.792099 2.440267 4.674961 6.151928 21 C 4.803777 2.523864 3.402082 5.991574 5.401063 22 C 3.912915 4.503779 6.154462 4.781115 2.437231 23 C 5.074314 5.062650 2.795194 5.183380 6.522070 24 C 4.924542 5.527725 6.982607 5.318042 3.578032 25 C 5.570239 3.465703 4.006487 6.469742 6.135883 26 C 6.153965 6.680281 8.288285 6.583074 4.722114 27 C 5.200670 5.763181 6.971309 5.365797 4.115783 28 C 7.344225 7.807087 9.382641 7.655731 5.970266 29 C 6.562281 7.035340 8.236749 6.632497 5.501300 30 C 7.522331 7.964577 9.362869 7.679874 6.298507 31 C 8.895494 9.287303 10.656641 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076977 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623910 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568324 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978360 45 H 6.339644 6.867126 8.570014 6.883377 4.849149 46 H 4.546976 5.148439 6.111414 4.615995 3.709016 47 H 8.285554 8.718987 10.374763 8.627700 6.868252 48 H 7.027575 7.462970 8.476420 6.967910 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840391 4.147332 4.709934 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232385 9.085560 25 C 4.602941 4.080657 7.279561 5.198221 4.728678 26 C 9.106650 9.076560 2.508199 10.473417 10.449421 27 C 8.053481 7.460814 2.478564 9.350557 8.835526 28 C 10.293004 10.057130 3.777475 11.649526 11.440031 29 C 9.369775 8.619513 3.758544 10.646587 9.979889 30 C 10.414183 9.856195 4.267153 11.731557 11.230806 31 C 11.753772 11.065040 5.695679 13.054211 12.426721 32 H 2.755100 3.857029 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612838 5.446800 5.718616 34 H 2.909150 4.161201 4.713755 4.189097 5.155995 35 H 4.550844 3.809543 4.075213 5.572533 4.968495 36 H 3.362123 2.986566 5.339831 4.148942 3.837230 37 H 4.552751 4.616869 4.323530 5.521847 5.572830 38 H 3.982394 2.866164 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348071 4.591102 7.109973 3.980714 5.090011 43 H 7.567350 8.279028 2.219691 8.921955 9.548458 44 H 5.483707 4.605624 7.994931 5.958426 5.140003 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274647 6.488049 2.666037 8.525522 7.850899 47 H 11.234361 11.094296 4.655296 12.600712 12.476575 48 H 9.697071 8.688939 4.628184 10.915304 10.011832 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860293 2.536344 9.745380 0.000000 25 C 2.089828 7.649766 5.229729 8.000320 0.000000 26 C 8.956493 3.029919 11.059129 1.403616 9.169648 27 C 7.983267 3.768196 9.669924 1.403621 7.768606 28 C 10.003537 4.411548 12.148269 2.425143 10.004869 29 C 9.139138 4.951279 10.892455 2.426007 8.733095 30 C 10.088713 5.212539 12.075888 2.799650 9.808984 31 C 11.324063 6.617389 13.335233 4.228202 10.894852 32 H 4.797869 4.233764 4.857153 5.688929 5.924619 33 H 3.247278 3.775306 6.101355 4.631373 3.889951 34 H 2.645771 4.497634 5.139727 5.981844 4.132604 35 H 6.304824 4.871553 5.719313 4.864154 6.452135 36 H 5.961842 5.803181 4.322922 6.375290 6.415502 37 H 6.876194 4.697746 5.948899 5.370395 7.496884 38 H 3.671091 5.579706 5.075966 5.536580 3.129196 39 H 4.554381 7.206553 3.375023 7.310001 4.103270 40 H 4.637725 8.530779 2.164090 9.965468 5.932834 41 H 5.519941 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922609 4.803419 8.247875 3.149725 43 H 7.584463 1.081201 9.808003 2.945849 8.443438 44 H 3.135173 8.478644 5.778311 8.578897 1.081216 45 H 9.135478 2.738621 11.322615 2.164558 9.573122 46 H 7.325216 4.029011 8.748686 2.148149 7.001339 47 H 10.886407 5.076621 13.148530 3.409852 10.947203 48 H 9.441451 5.892841 11.027405 3.411071 8.806569 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731915 4.911251 6.825844 6.150510 7.008372 34 H 7.024888 6.428229 8.244717 7.741103 8.563284 35 H 6.187808 4.660859 7.125684 5.841495 6.979801 36 H 7.661138 6.340382 8.715520 7.574418 8.680379 37 H 6.510371 5.573809 7.606901 6.818073 7.743779 38 H 6.874917 5.163914 7.722071 6.239941 7.448548 39 H 8.704089 6.881614 9.575459 7.946366 9.241526 40 H 11.150004 10.190672 12.375511 11.514746 12.545680 41 H 11.133080 9.363956 12.047914 10.426412 11.729343 42 H 9.279418 8.531230 10.408391 9.745045 10.622637 43 H 2.927565 4.311144 4.259442 5.312236 5.292619 44 H 9.750901 8.196826 10.477835 9.042826 10.155984 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323246 3.300971 0.000000 34 H 9.926232 2.578027 1.778472 0.000000 35 H 8.219057 3.061663 4.289573 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520031 1.775663 37 H 9.049640 2.483865 4.905994 4.855765 1.774300 38 H 8.613740 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621278 3.491035 40 H 13.895328 4.521075 6.125989 4.662506 6.452584 41 H 12.859455 5.808580 6.569948 6.159442 5.525953 42 H 11.905807 4.726938 3.641035 2.544233 6.711962 43 H 6.626641 5.172323 4.590777 5.263124 5.934272 44 H 11.147529 6.857714 4.779914 5.184219 7.047457 45 H 4.583082 6.842640 5.943562 7.047790 6.647636 46 H 4.597639 5.563065 4.413074 5.915975 3.817547 47 H 2.673705 8.957230 7.720748 9.090652 8.141796 48 H 2.673387 8.041613 6.637174 8.267260 6.066449 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133981 4.672330 2.394607 0.000000 40 H 4.961069 6.180687 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731560 2.501089 4.303193 42 H 6.195804 7.016110 4.496696 5.224839 4.234370 43 H 6.849190 5.674888 6.556682 8.261252 9.376086 44 H 7.091687 8.242646 3.647939 4.459928 6.724308 45 H 7.970134 6.712323 7.409615 9.223251 11.207164 46 H 5.513732 4.974448 4.242973 5.854083 9.416313 47 H 9.700419 8.515520 8.757603 10.637851 13.290393 48 H 7.821927 7.237654 6.324867 7.910469 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432981 7.587231 0.000000 44 H 5.409190 4.166875 9.274838 0.000000 45 H 11.589708 9.337910 2.281241 10.236739 0.000000 46 H 8.334675 7.935806 4.777586 7.401040 4.298879 47 H 13.105070 11.246673 4.716163 11.429330 2.459447 48 H 10.351899 10.136444 6.332077 8.995977 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703383003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160797400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3668 242. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001262 -0.000001738 -0.000001344 2 9 0.000000834 -0.000001215 0.000001069 3 9 -0.000000641 0.000000884 0.000002701 4 8 -0.000000541 0.000000718 0.000000633 5 7 0.000000304 -0.000000553 0.000002437 6 7 0.000000141 -0.000000156 -0.000001412 7 7 -0.000000118 0.000000199 0.000002605 8 7 0.000000287 -0.000000611 0.000004169 9 7 -0.000000861 0.000001216 -0.000003390 10 6 -0.000000041 0.000000038 0.000000531 11 6 0.000000111 -0.000000209 -0.000000659 12 6 0.000000531 -0.000000732 0.000001204 13 6 -0.000000242 0.000000255 0.000001125 14 6 -0.000000385 0.000000539 -0.000001302 15 6 0.000000544 -0.000000601 -0.000001121 16 6 0.000000206 -0.000000351 0.000001242 17 6 -0.000000792 0.000001113 0.000001542 18 6 0.000000410 -0.000000722 -0.000001893 19 6 0.000000194 -0.000000183 0.000001954 20 6 -0.000000949 0.000001352 0.000002010 21 6 0.000000532 -0.000000843 0.000003127 22 6 0.000001154 -0.000001576 -0.000001887 23 6 -0.000000614 0.000000682 0.000002142 24 6 0.000000307 -0.000000295 -0.000002144 25 6 -0.000000253 0.000000275 0.000003723 26 6 0.000000623 -0.000000752 -0.000002766 27 6 -0.000000398 0.000000594 -0.000002041 28 6 0.000000266 -0.000000414 -0.000002988 29 6 -0.000000727 0.000000947 -0.000002242 30 6 -0.000000318 0.000000511 -0.000002861 31 6 -0.000000459 0.000000933 -0.000003179 32 1 0.000000565 -0.000000744 -0.000000584 33 1 0.000000567 -0.000000806 0.000000893 34 1 0.000000940 -0.000001349 0.000001098 35 1 -0.000000739 0.000001072 -0.000001309 36 1 -0.000000565 0.000000845 -0.000000874 37 1 -0.000000223 0.000000367 -0.000002079 38 1 -0.000000621 0.000000828 0.000001292 39 1 -0.000001177 0.000001614 0.000001349 40 1 0.000000437 -0.000000691 0.000001995 41 1 -0.000001481 0.000002009 0.000002262 42 1 0.000001068 -0.000001485 0.000003042 43 1 0.000001536 -0.000002121 -0.000002213 44 1 -0.000000576 0.000000720 0.000004233 45 1 0.000001073 -0.000001395 -0.000003067 46 1 -0.000000632 0.000000916 -0.000001431 47 1 0.000000603 -0.000000721 -0.000003571 48 1 -0.000001142 0.000001637 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 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= 2.59D-11 DEPred=-7.31D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00226 0.00349 0.00368 0.00648 Eigenvalues --- 0.00697 0.01021 0.01258 0.01468 0.01539 Eigenvalues --- 0.01823 0.01904 0.01932 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02231 Eigenvalues --- 0.02245 0.02255 0.02269 0.02271 0.02444 Eigenvalues --- 0.02479 0.02511 0.02740 0.03073 0.04067 Eigenvalues --- 0.04906 0.05147 0.05433 0.05627 0.05657 Eigenvalues --- 0.05681 0.05939 0.06240 0.06706 0.06908 Eigenvalues --- 0.07882 0.08537 0.08731 0.09199 0.12621 Eigenvalues --- 0.14410 0.14935 0.15577 0.15971 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16068 0.16115 0.16241 0.16359 0.17271 Eigenvalues --- 0.17853 0.20298 0.20820 0.21706 0.22042 Eigenvalues --- 0.22529 0.22777 0.23197 0.23962 0.24214 Eigenvalues --- 0.24558 0.24712 0.24962 0.25003 0.25194 Eigenvalues --- 0.25348 0.25863 0.25978 0.26506 0.27402 Eigenvalues --- 0.28111 0.28704 0.30828 0.32068 0.32262 Eigenvalues --- 0.33031 0.33717 0.34268 0.34452 0.34462 Eigenvalues --- 0.34590 0.34677 0.34899 0.35260 0.35341 Eigenvalues --- 0.35370 0.35399 0.35468 0.35553 0.35585 Eigenvalues --- 0.35700 0.35924 0.35979 0.36172 0.36297 Eigenvalues --- 0.37410 0.41207 0.41833 0.42358 0.42545 Eigenvalues --- 0.43336 0.44631 0.45148 0.45643 0.46062 Eigenvalues --- 0.46560 0.46747 0.47283 0.47454 0.47770 Eigenvalues --- 0.49206 0.49354 0.49805 0.50080 0.52300 Eigenvalues --- 0.53116 0.53862 0.55491 0.56551 0.61259 Eigenvalues --- 0.63228 0.66973 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.87561739D-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: 0.35568 0.64432 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 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 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0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96778 -0.00000 -0.00003 -0.00000 -0.00003 -2.96780 D90 0.17585 -0.00000 -0.00003 -0.00000 -0.00003 0.17582 D91 0.18837 -0.00000 -0.00003 -0.00000 -0.00003 0.18834 D92 -2.95119 -0.00000 -0.00003 -0.00000 -0.00003 -2.95122 D93 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 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=-1.447096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632822 2.627171 2 9 0 -3.562656 -1.018487 1.751313 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769910 0.275783 -1.203426 5 7 0 -2.139029 1.986199 0.764119 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855442 2.696735 -0.349201 8 7 0 -3.726637 3.486163 0.631559 9 7 0 8.613793 0.927604 -1.746019 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305177 12 6 0 -1.382054 0.793756 1.068242 13 6 0 -2.971755 -0.418651 -0.466333 14 6 0 -0.802267 -2.536158 -0.888735 15 6 0 0.489371 -1.405813 0.914328 16 6 0 -3.934345 -0.803629 0.467659 17 6 0 -3.417775 -0.208029 -1.772168 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974164 0.158691 20 6 0 -4.752318 -0.367969 -2.134245 21 6 0 -3.261180 2.458888 1.325358 22 6 0 2.411947 -1.233512 2.402316 23 6 0 -5.660323 -0.748647 -1.156130 24 6 0 3.943138 -0.572107 0.491547 25 6 0 -2.836321 3.584683 -0.383285 26 6 0 5.139643 -0.644997 1.221753 27 6 0 3.983037 -0.109356 -0.832999 28 6 0 6.342570 -0.258826 0.652475 29 6 0 5.180578 0.277975 -1.414132 30 6 0 6.367993 0.206195 -0.671366 31 6 0 7.605735 0.603620 -1.263658 32 1 0 -1.530983 -2.008816 1.069287 33 1 0 -0.331577 1.063812 1.198864 34 1 0 -1.765723 0.383488 2.000952 35 1 0 -0.133833 -2.135176 -1.652070 36 1 0 -1.794025 -2.674813 -1.327210 37 1 0 -0.424426 -3.511166 -0.570244 38 1 0 -0.985532 1.225416 -1.277887 39 1 0 -2.686378 0.083481 -2.517743 40 1 0 -5.988707 -1.269849 0.918429 41 1 0 -5.088747 -0.202515 -3.151993 42 1 0 -3.687306 2.036021 2.224058 43 1 0 3.095249 -1.209150 3.239873 44 1 0 -2.900762 4.328120 -1.165702 45 1 0 5.137259 -1.017331 2.241164 46 1 0 3.057602 -0.056051 -1.396325 47 1 0 7.264186 -0.319548 1.222263 48 1 0 5.204251 0.637715 -2.437844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998353 3.468343 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821080 7 N 5.869771 4.596696 6.344597 2.787308 1.350838 8 N 7.094592 4.644633 5.845489 4.734548 2.188142 9 N 9.345220 12.817351 15.677277 9.421950 11.092546 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593742 2.916476 6.358519 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110100 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944616 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557620 21 C 5.884029 3.516314 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040195 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623857 11.078869 5.079830 6.603936 25 C 7.016568 5.125744 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753173 27 C 4.966850 8.027619 10.984759 4.782892 6.664970 28 C 6.077123 9.994900 13.481797 7.370044 8.774402 29 C 6.285554 9.388556 12.192011 5.954217 7.825564 30 C 6.759502 10.294999 13.392454 7.158044 8.808998 31 C 8.184046 11.681363 14.639030 8.382275 10.049071 32 H 2.797424 2.360848 6.092957 3.311170 4.052529 33 H 3.241533 3.883432 7.410398 2.565955 2.075255 34 H 3.293390 2.292776 6.379763 3.357273 2.058590 35 H 4.400746 4.958511 6.931709 2.533495 5.181169 36 H 4.822397 3.917751 5.456415 3.125724 5.120323 37 H 3.893450 4.631582 7.088360 3.855030 5.911125 38 H 5.145138 4.566478 6.340601 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832825 40 H 6.972943 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369101 42 H 5.780842 3.093388 5.749186 4.832937 2.128630 43 H 2.449393 6.824944 11.106638 6.073498 6.613416 44 H 7.958243 6.126442 6.627515 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959310 8.009196 46 H 4.893371 7.393356 10.047595 3.846709 5.986925 47 H 6.780743 10.862270 14.484374 8.413387 9.692616 48 H 7.109459 9.856505 12.292795 6.111087 8.123714 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602977 10.709145 12.825183 0.000000 10 C 3.191223 2.945104 4.383107 10.308138 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571965 2.419622 3.596779 10.385323 1.549793 13 C 4.631442 3.311420 4.125868 11.733496 1.531781 14 C 3.005306 5.365020 6.865245 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152306 4.297944 12.858977 2.570162 17 C 5.440809 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982596 7.793720 6.859202 4.382409 19 C 6.832235 5.042152 4.744887 14.146690 3.860733 20 C 6.783158 4.579376 4.853455 13.434364 3.840038 21 C 6.065503 2.199277 1.324123 12.360954 3.507293 22 C 2.314959 6.420926 7.943119 7.768011 4.753077 23 C 7.360826 5.196047 4.986841 14.384302 4.326838 24 C 2.448989 6.709375 8.678399 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833098 4.039379 26 C 3.734770 7.909885 9.799273 4.832232 6.781740 27 C 2.828019 6.495848 8.632020 4.832472 5.530517 28 C 4.870192 8.771893 10.743106 3.509821 7.876743 29 C 4.212127 7.515986 9.685856 3.509862 6.824102 30 C 5.063493 8.598340 10.693800 2.592089 7.897767 31 C 6.457886 9.732997 11.845825 1.163537 9.214001 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999401 2.717555 4.209044 9.418627 2.165580 34 H 4.022865 3.298845 3.917526 11.048538 2.202772 35 H 2.764394 5.292331 7.051430 9.268786 2.819095 36 H 4.039517 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137777 3.497060 38 H 3.752383 1.945246 4.033686 9.615345 1.929747 39 H 5.199068 3.496016 4.751683 11.357903 2.709196 40 H 7.576657 5.867244 5.274363 15.005368 4.724257 41 H 7.518832 5.168710 5.456827 13.820765 4.711593 42 H 6.403144 3.227062 2.154185 12.973324 3.908267 43 H 3.358842 7.255806 8.682592 7.738162 5.766176 44 H 7.142387 2.102567 2.149676 12.020201 4.873404 45 H 4.093866 8.330795 10.071790 5.636194 7.082075 46 H 2.452316 5.728202 7.917418 5.653416 4.738577 47 H 5.836968 9.733194 11.646053 3.491063 8.862118 48 H 4.845923 7.644688 9.863856 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740725 4.792098 2.440267 4.674960 6.151928 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522070 24 C 4.924542 5.527733 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763205 6.971316 5.365781 4.115781 28 C 7.344226 7.807088 9.382640 7.655734 5.970267 29 C 6.562278 7.035364 8.236756 6.632482 5.501299 30 C 7.522331 7.964590 9.362872 7.679868 6.298507 31 C 8.895493 9.287318 10.656644 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745430 1.088792 2.861020 4.219345 3.076979 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711554 6.238410 5.568325 43 H 4.949660 5.364127 7.153279 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978361 45 H 6.339648 6.867112 8.570011 6.883391 4.849152 46 H 4.546971 5.148477 6.111425 4.615968 3.709014 47 H 8.285556 8.718981 10.374761 8.627707 6.868253 48 H 7.027572 7.463003 8.476429 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090432 6.840396 4.147330 4.709933 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232387 9.085560 25 C 4.602939 4.080655 7.279566 5.198217 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053488 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619516 3.758545 10.646592 9.979891 30 C 10.414187 9.856196 4.267153 11.731560 11.230806 31 C 11.753776 11.065041 5.695679 13.054214 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830320 33 H 4.123340 4.468694 3.612843 5.446800 5.718616 34 H 2.909150 4.161201 4.713760 4.189098 5.155995 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986566 5.339830 4.148939 3.837229 37 H 4.552750 4.616869 4.323528 5.521846 5.572830 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591103 7.109978 3.980714 5.090012 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483705 4.605622 7.994936 5.958422 5.139999 45 H 9.245810 9.484220 2.740926 10.618048 10.833726 46 H 7.274657 6.488056 2.666037 8.525529 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697080 8.688944 4.628184 10.915311 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860304 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229725 8.000331 0.000000 26 C 8.956488 3.029918 11.059129 1.403617 9.169642 27 C 7.983300 3.768198 9.669927 1.403621 7.768643 28 C 10.003538 4.411548 12.148268 2.425143 10.004869 29 C 9.139172 4.951281 10.892458 2.426007 8.733134 30 C 10.088732 5.212540 12.075889 2.799650 9.809004 31 C 11.324084 6.617390 13.335235 4.228203 10.894876 32 H 4.797868 4.233764 4.857155 5.688929 5.924618 33 H 3.247278 3.775304 6.101355 4.631384 3.889952 34 H 2.645771 4.497634 5.139728 5.981853 4.132603 35 H 6.304824 4.871554 5.719310 4.864151 6.452135 36 H 5.961841 5.803182 4.322920 6.375287 6.415502 37 H 6.876193 4.697747 5.948898 5.370389 7.496883 38 H 3.671092 5.579703 5.075965 5.536584 3.129197 39 H 4.554381 7.206551 3.375023 7.310000 4.103268 40 H 4.637723 8.530781 2.164090 9.965471 5.932831 41 H 5.519941 9.390087 2.146725 9.746124 5.204041 42 H 1.080769 6.922609 4.803419 8.247885 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443437 44 H 3.135173 8.478643 5.778307 8.578908 1.081216 45 H 9.135458 2.738618 11.322613 2.164558 9.573100 46 H 7.325264 4.029014 8.748691 2.148149 7.001395 47 H 10.886398 5.076620 13.148528 3.409852 10.947193 48 H 9.441499 5.892843 11.027409 3.411071 8.806625 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134416 8.076449 7.512778 8.386296 33 H 5.731911 4.911282 6.825845 6.150540 7.008388 34 H 7.024886 6.428252 8.244719 7.741126 8.563297 35 H 6.187814 4.660841 7.125687 5.841478 6.979795 36 H 7.661143 6.340368 8.715522 7.574404 8.680373 37 H 6.510379 5.573785 7.606904 6.818049 7.743768 38 H 6.874912 5.163934 7.722069 6.239961 7.448557 39 H 8.704086 6.881616 9.575456 7.946368 9.241525 40 H 11.150005 10.190678 12.375512 11.514752 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279413 8.531260 10.408392 9.745077 10.622654 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750895 8.196864 10.477835 9.042867 10.156006 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323264 3.300971 0.000000 34 H 9.926246 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501188 4.743113 4.520030 1.775663 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613750 4.033237 2.566723 3.473950 3.486973 39 H 10.381274 4.310386 4.507694 4.621278 3.491033 40 H 13.895332 4.521077 6.125989 4.662507 6.452582 41 H 12.859454 5.808582 6.569948 6.159443 5.525950 42 H 11.905827 4.726937 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590775 5.263124 5.934273 44 H 11.147555 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943544 7.047777 6.647651 46 H 4.597639 5.563060 4.413121 5.916008 3.817515 47 H 2.673705 8.957232 7.720741 9.090647 8.141804 48 H 2.673388 8.041609 6.637213 8.267290 6.066424 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133982 4.672330 2.394606 0.000000 40 H 4.961066 6.180686 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195803 7.016109 4.496697 5.224840 4.234370 43 H 6.849191 5.674890 6.556679 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459926 6.724304 45 H 7.970147 6.712344 7.409602 9.223247 11.207164 46 H 5.513708 4.974409 4.243008 5.854088 9.416321 47 H 9.700426 8.515530 8.757597 10.637847 13.290393 48 H 7.821906 7.237620 6.324896 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409186 4.166874 9.274837 0.000000 45 H 11.589706 9.337891 2.281232 10.236717 0.000000 46 H 8.334677 7.935851 4.777591 7.401098 4.298879 47 H 13.105067 11.246665 4.716161 11.429320 2.459447 48 H 10.351899 10.136488 6.332083 8.996037 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700880750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158295186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001256 -0.000001731 -0.000001432 2 9 0.000000844 -0.000001207 0.000001036 3 9 -0.000000658 0.000000886 0.000002698 4 8 -0.000000578 0.000000772 0.000000564 5 7 0.000000394 -0.000000506 0.000002247 6 7 0.000000162 -0.000000163 -0.000001410 7 7 -0.000000243 0.000000187 0.000002734 8 7 0.000000203 -0.000000404 0.000004062 9 7 -0.000000854 0.000001221 -0.000003383 10 6 -0.000000005 0.000000041 0.000000602 11 6 0.000000188 -0.000000216 -0.000000599 12 6 0.000000487 -0.000000707 0.000001206 13 6 -0.000000181 0.000000259 0.000001136 14 6 -0.000000377 0.000000556 -0.000001268 15 6 0.000000410 -0.000000626 -0.000001091 16 6 0.000000220 -0.000000375 0.000001364 17 6 -0.000000839 0.000001118 0.000001468 18 6 0.000000580 -0.000000683 -0.000001833 19 6 0.000000082 -0.000000175 0.000001846 20 6 -0.000000996 0.000001333 0.000002029 21 6 0.000000638 -0.000000987 0.000003211 22 6 0.000001155 -0.000001567 -0.000001942 23 6 -0.000000525 0.000000688 0.000002175 24 6 0.000000240 -0.000000296 -0.000002202 25 6 -0.000000121 0.000000155 0.000003692 26 6 0.000000517 -0.000000777 -0.000002817 27 6 -0.000000404 0.000000561 -0.000001855 28 6 0.000000305 -0.000000431 -0.000002975 29 6 -0.000000796 0.000000979 -0.000002281 30 6 -0.000000375 0.000000481 -0.000002794 31 6 -0.000000344 0.000000978 -0.000003257 32 1 0.000000534 -0.000000737 -0.000000581 33 1 0.000000549 -0.000000812 0.000000885 34 1 0.000000945 -0.000001358 0.000001109 35 1 -0.000000741 0.000001073 -0.000001316 36 1 -0.000000587 0.000000839 -0.000000893 37 1 -0.000000219 0.000000357 -0.000002085 38 1 -0.000000595 0.000000811 0.000001300 39 1 -0.000001167 0.000001612 0.000001346 40 1 0.000000457 -0.000000684 0.000002001 41 1 -0.000001462 0.000002004 0.000002285 42 1 0.000001012 -0.000001522 0.000003119 43 1 0.000001539 -0.000002113 -0.000002226 44 1 -0.000000595 0.000000731 0.000004236 45 1 0.000001081 -0.000001435 -0.000003064 46 1 -0.000000630 0.000000948 -0.000001441 47 1 0.000000619 -0.000000741 -0.000003591 48 1 -0.000001124 0.000001668 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001464 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 0.000000025 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= -3.55D-11 DEPred=-1.45D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00263 0.00322 0.00366 0.00640 Eigenvalues --- 0.00699 0.01018 0.01230 0.01472 0.01538 Eigenvalues --- 0.01822 0.01905 0.01929 0.02048 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02207 0.02222 0.02228 Eigenvalues --- 0.02245 0.02255 0.02268 0.02271 0.02445 Eigenvalues --- 0.02481 0.02511 0.02739 0.03080 0.04060 Eigenvalues --- 0.04907 0.05129 0.05412 0.05621 0.05657 Eigenvalues --- 0.05681 0.05943 0.06238 0.06700 0.06922 Eigenvalues --- 0.07884 0.08511 0.08731 0.09190 0.12568 Eigenvalues --- 0.13959 0.14921 0.15563 0.15969 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16060 0.16112 0.16216 0.16360 0.17285 Eigenvalues --- 0.17824 0.20305 0.20794 0.21686 0.22024 Eigenvalues --- 0.22499 0.22768 0.23109 0.23928 0.24210 Eigenvalues --- 0.24520 0.24713 0.24953 0.25005 0.25193 Eigenvalues --- 0.25350 0.25841 0.25962 0.26443 0.27381 Eigenvalues --- 0.28120 0.28717 0.30822 0.32052 0.32133 Eigenvalues --- 0.33027 0.33686 0.34265 0.34447 0.34453 Eigenvalues --- 0.34583 0.34658 0.34906 0.35200 0.35342 Eigenvalues --- 0.35367 0.35394 0.35466 0.35553 0.35569 Eigenvalues --- 0.35701 0.35915 0.35970 0.36159 0.36278 Eigenvalues --- 0.37389 0.41013 0.41785 0.42289 0.42434 Eigenvalues --- 0.43336 0.44551 0.45096 0.45597 0.46042 Eigenvalues --- 0.46554 0.46604 0.47152 0.47442 0.47729 Eigenvalues --- 0.48978 0.49261 0.49740 0.49965 0.52286 Eigenvalues --- 0.52992 0.53818 0.55213 0.56518 0.61182 Eigenvalues --- 0.63192 0.66812 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.84315844D-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= 1.58822525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.724651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632826 2.627173 2 9 0 -3.562654 -1.018480 1.751317 3 9 0 -6.953598 -0.906295 -1.480967 4 8 0 -0.769911 0.275774 -1.203431 5 7 0 -2.139023 1.986200 0.764109 6 7 0 1.556386 -1.068333 0.257610 7 7 0 -1.855435 2.696732 -0.349213 8 7 0 -3.726628 3.486168 0.631544 9 7 0 8.613788 0.927621 -1.746012 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873046 -1.582440 0.305180 12 6 0 -1.382051 0.793757 1.068236 13 6 0 -2.971756 -0.418653 -0.466332 14 6 0 -0.802269 -2.536165 -0.888729 15 6 0 0.489370 -1.405815 0.914330 16 6 0 -3.934345 -0.803626 0.467663 17 6 0 -3.417777 -0.208036 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752321 -0.367976 -2.134241 21 6 0 -3.261173 2.458894 1.325347 22 6 0 2.411947 -1.233517 2.402317 23 6 0 -5.660325 -0.748648 -1.156124 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836312 3.584682 -0.383300 26 6 0 5.139645 -0.645025 1.221745 27 6 0 3.983030 -0.109324 -0.832987 28 6 0 6.342572 -0.258849 0.652468 29 6 0 5.180570 0.278011 -1.414119 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605731 0.603634 -1.263652 32 1 0 -1.530984 -2.008815 1.069291 33 1 0 -0.331573 1.063812 1.198856 34 1 0 -1.765720 0.383494 2.000948 35 1 0 -0.133835 -2.135186 -1.652066 36 1 0 -1.794028 -2.674819 -1.327204 37 1 0 -0.424430 -3.511172 -0.570235 38 1 0 -0.985530 1.225408 -1.277895 39 1 0 -2.686380 0.083470 -2.517745 40 1 0 -5.988707 -1.269841 0.918438 41 1 0 -5.088751 -0.202526 -3.151990 42 1 0 -3.687300 2.036031 2.224049 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900752 4.328117 -1.165720 45 1 0 5.137265 -1.017385 2.241146 46 1 0 3.057592 -0.055999 -1.396305 47 1 0 7.264191 -0.319593 1.222248 48 1 0 5.204240 0.637775 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998358 3.468344 6.048722 2.944697 0.000000 6 N 2.562171 5.332749 8.687274 3.058254 4.821074 7 N 5.869776 4.596697 6.344599 2.787308 1.350838 8 N 7.094598 4.644634 5.845491 4.734547 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092531 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593747 2.916476 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391093 2.829680 4.997056 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944616 4.298682 5.638700 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884035 3.516315 5.730088 4.167388 1.340765 22 C 1.712524 6.013809 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079829 6.603929 25 C 7.016574 5.125745 6.190783 3.986414 2.087559 26 C 4.702747 8.726393 12.394332 6.453852 7.753179 27 C 4.966849 8.027611 10.984757 4.782883 6.664943 28 C 6.077123 9.994899 13.481798 7.370047 8.774404 29 C 6.285553 9.388548 12.192009 5.954210 7.825537 30 C 6.759501 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681358 14.639030 8.382273 10.049057 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241540 3.883431 7.410398 2.565955 2.075255 34 H 3.293395 2.292776 6.379763 3.357273 2.058590 35 H 4.400744 4.958512 6.931711 2.533495 5.181168 36 H 4.822395 3.917753 5.456417 3.125722 5.120324 37 H 3.893446 4.631583 7.088360 3.855030 5.911125 38 H 5.145142 4.566479 6.340602 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832825 40 H 6.972942 2.577324 2.611576 5.841840 5.044372 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780848 3.093388 5.749186 4.832937 2.128631 43 H 2.449393 6.824942 11.106638 6.073502 6.613419 44 H 7.958249 6.126444 6.627519 4.578579 3.128744 45 H 4.435290 8.713698 12.651302 6.959317 8.009216 46 H 4.893369 7.393345 10.047592 3.846693 5.986883 47 H 6.780743 10.862271 14.484375 8.413392 9.692626 48 H 7.109457 9.856495 12.292793 6.111075 8.123676 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709128 12.825163 0.000000 10 C 3.191221 2.945104 4.383107 10.308134 0.000000 11 C 2.483688 4.438989 5.825824 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311422 4.125869 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069503 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152308 4.297946 12.858974 2.570162 17 C 5.440809 3.592128 4.418184 12.085072 2.544934 18 C 1.375826 5.982593 7.793716 6.859202 4.382408 19 C 6.832234 5.042154 4.744889 14.146688 3.860733 20 C 6.783158 4.579378 4.853456 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360937 3.507293 22 C 2.314959 6.420928 7.943121 7.768010 4.753079 23 C 7.360825 5.196050 4.986843 14.384302 4.326838 24 C 2.448989 6.709367 8.678391 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833079 4.039379 26 C 3.734768 7.909892 9.799281 4.832232 6.781742 27 C 2.828021 6.495819 8.631990 4.832472 5.530508 28 C 4.870191 8.771895 10.743109 3.509821 7.876744 29 C 4.212129 7.515956 9.685824 3.509862 6.824094 30 C 5.063493 8.598326 10.693785 2.592089 7.897763 31 C 6.457886 9.732981 11.845807 1.163537 9.213998 32 H 3.327940 4.925403 5.933575 10.930005 2.141519 33 H 2.999395 2.717554 4.209044 9.418613 2.165580 34 H 4.022861 3.298845 3.917527 11.048527 2.202772 35 H 2.764396 5.292330 7.051429 9.268793 2.819095 36 H 4.039518 5.460201 6.747548 11.021598 2.763156 37 H 3.252141 6.374535 7.830169 10.137787 3.497060 38 H 3.752380 1.945245 4.033685 9.615337 1.929747 39 H 5.199068 3.496017 4.751683 11.357903 2.709196 40 H 7.576656 5.867246 5.274365 15.005365 4.724257 41 H 7.518832 5.168712 5.456828 13.820766 4.711593 42 H 6.403139 3.227062 2.154185 12.973308 3.908267 43 H 3.358842 7.255809 8.682594 7.738160 5.766177 44 H 7.142381 2.102567 2.149676 12.020180 4.873404 45 H 4.093862 8.330815 10.071813 5.636195 7.082081 46 H 2.452321 5.728155 7.917371 5.653417 4.738563 47 H 5.836967 9.733205 11.646066 3.491064 8.862121 48 H 4.845926 7.644645 9.863810 3.491079 7.148778 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740725 4.792099 2.440267 4.674960 6.151928 21 C 4.803777 2.523864 3.402081 5.991574 5.401064 22 C 3.912915 4.503780 6.154463 4.781115 2.437231 23 C 5.074314 5.062650 2.795194 5.183379 6.522070 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153965 6.680283 8.288286 6.583074 4.722114 27 C 5.200670 5.763185 6.971310 5.365795 4.115782 28 C 7.344225 7.807089 9.382641 7.655731 5.970266 29 C 6.562281 7.035344 8.236750 6.632495 5.501300 30 C 7.522331 7.964581 9.362870 7.679873 6.298507 31 C 8.895494 9.287307 10.656642 8.982949 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618007 34 H 2.745431 1.088792 2.861020 4.219345 3.076978 35 H 2.163972 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614699 4.907392 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969448 2.862398 3.711553 6.238410 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339644 6.867127 8.570014 6.883377 4.849149 46 H 4.546975 5.148444 6.111416 4.615992 3.709016 47 H 8.285554 8.718988 10.374764 8.627699 6.868252 48 H 7.027575 7.462975 8.476421 6.967908 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090432 6.840393 4.147331 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085560 25 C 4.602941 4.080657 7.279563 5.198220 4.728678 26 C 9.106651 9.076560 2.508199 10.473418 10.449421 27 C 8.053482 7.460814 2.478564 9.350558 8.835526 28 C 10.293005 10.057130 3.777475 11.649526 11.440031 29 C 9.369777 8.619513 3.758544 10.646588 9.979889 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189097 5.155995 35 H 4.550844 3.809542 4.075212 5.572532 4.968494 36 H 3.362122 2.986566 5.339830 4.148941 3.837229 37 H 4.552750 4.616869 4.323529 5.521846 5.572830 38 H 3.982394 2.866164 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348070 4.591102 7.109975 3.980714 5.090011 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483707 4.605624 7.994933 5.958425 5.140003 45 H 9.245812 9.484223 2.740925 10.618049 10.833728 46 H 7.274648 6.488050 2.666037 8.525523 7.850899 47 H 11.234362 11.094296 4.655296 12.600712 12.476575 48 H 9.697072 8.688939 4.628184 10.915305 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860296 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229728 8.000323 0.000000 26 C 8.956495 3.029919 11.059130 1.403616 9.169650 27 C 7.983272 3.768196 9.669925 1.403621 7.768612 28 C 10.003540 4.411548 12.148269 2.425143 10.004872 29 C 9.139144 4.951279 10.892455 2.426007 8.733101 30 C 10.088718 5.212539 12.075888 2.799650 9.808989 31 C 11.324068 6.617389 13.335234 4.228203 10.894858 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775307 6.101355 4.631377 3.889951 34 H 2.645771 4.497635 5.139727 5.981847 4.132604 35 H 6.304824 4.871553 5.719312 4.864153 6.452135 36 H 5.961842 5.803181 4.322922 6.375289 6.415502 37 H 6.876193 4.697745 5.948899 5.370393 7.496883 38 H 3.671091 5.579706 5.075966 5.536581 3.129196 39 H 4.554381 7.206553 3.375023 7.310000 4.103270 40 H 4.637724 8.530780 2.164090 9.965469 5.932833 41 H 5.519941 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922611 4.803419 8.247878 3.149725 43 H 7.584464 1.081201 9.808004 2.945849 8.443439 44 H 3.135173 8.478645 5.778311 8.578900 1.081216 45 H 9.135479 2.738621 11.322615 2.164558 9.573122 46 H 7.325222 4.029011 8.748687 2.148149 7.001346 47 H 10.886409 5.076621 13.148530 3.409852 10.947205 48 H 9.441458 5.892841 11.027406 3.411071 8.806576 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731917 4.911256 6.825847 6.150515 7.008376 34 H 7.024889 6.428233 8.244719 7.741107 8.563288 35 H 6.187807 4.660856 7.125683 5.841493 6.979800 36 H 7.661138 6.340380 8.715519 7.574416 8.680378 37 H 6.510371 5.573806 7.606900 6.818069 7.743776 38 H 6.874917 5.163917 7.722072 6.239944 7.448551 39 H 8.704089 6.881614 9.575459 7.946366 9.241526 40 H 11.150005 10.190673 12.375511 11.514747 12.545681 41 H 11.133080 9.363956 12.047914 10.426412 11.729343 42 H 9.279420 8.531235 10.408394 9.745050 10.622641 43 H 2.927564 4.311144 4.259441 5.312236 5.292619 44 H 9.750903 8.196831 10.477839 9.042832 10.155989 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926236 2.578027 1.778471 0.000000 35 H 8.219056 3.061663 4.289574 4.727717 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621278 3.491034 40 H 13.895329 4.521076 6.125989 4.662506 6.452584 41 H 12.859455 5.808580 6.569948 6.159442 5.525952 42 H 11.905812 4.726937 3.641035 2.544233 6.711961 43 H 6.626642 5.172323 4.590777 5.263125 5.934272 44 H 11.147536 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842640 5.943563 7.047791 6.647637 46 H 4.597639 5.563064 4.413080 5.915980 3.817543 47 H 2.673705 8.957230 7.720750 9.090654 8.141796 48 H 2.673388 8.041612 6.637180 8.267265 6.066446 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133981 4.672329 2.394607 0.000000 40 H 4.961068 6.180686 6.006823 4.954207 0.000000 41 H 4.505250 6.274432 4.731559 2.501089 4.303193 42 H 6.195804 7.016110 4.496696 5.224839 4.234369 43 H 6.849190 5.674888 6.556682 8.261251 9.376087 44 H 7.091687 8.242646 3.647939 4.459928 6.724307 45 H 7.970134 6.712324 7.409615 9.223250 11.207165 46 H 5.513729 4.974443 4.242977 5.854083 9.416314 47 H 9.700419 8.515519 8.757604 10.637851 13.290394 48 H 7.821925 7.237649 6.324871 7.910469 11.839997 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409189 4.166874 9.274839 0.000000 45 H 11.589708 9.337911 2.281240 10.236740 0.000000 46 H 8.334675 7.935812 4.777586 7.401047 4.298879 47 H 13.105069 11.246676 4.716163 11.429333 2.459447 48 H 10.351898 10.136450 6.332077 8.995985 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702346315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159760714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2569 213. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001259 -0.000001750 -0.000001345 2 9 0.000000835 -0.000001210 0.000001030 3 9 -0.000000673 0.000000883 0.000002690 4 8 -0.000000534 0.000000740 0.000000615 5 7 0.000000301 -0.000000601 0.000002456 6 7 0.000000142 -0.000000160 -0.000001391 7 7 -0.000000097 0.000000202 0.000002603 8 7 0.000000347 -0.000000593 0.000004113 9 7 -0.000000837 0.000001223 -0.000003396 10 6 -0.000000058 0.000000028 0.000000537 11 6 0.000000116 -0.000000202 -0.000000630 12 6 0.000000527 -0.000000754 0.000001192 13 6 -0.000000257 0.000000258 0.000001152 14 6 -0.000000382 0.000000548 -0.000001287 15 6 0.000000541 -0.000000595 -0.000001157 16 6 0.000000241 -0.000000351 0.000001282 17 6 -0.000000786 0.000001112 0.000001543 18 6 0.000000412 -0.000000726 -0.000001897 19 6 0.000000170 -0.000000182 0.000001930 20 6 -0.000000958 0.000001352 0.000001994 21 6 0.000000537 -0.000000815 0.000003114 22 6 0.000001156 -0.000001565 -0.000001897 23 6 -0.000000578 0.000000680 0.000002170 24 6 0.000000273 -0.000000295 -0.000002167 25 6 -0.000000337 0.000000291 0.000003751 26 6 0.000000655 -0.000000742 -0.000002795 27 6 -0.000000361 0.000000598 -0.000002008 28 6 0.000000306 -0.000000356 -0.000003142 29 6 -0.000000606 0.000000954 -0.000002191 30 6 -0.000000316 0.000000498 -0.000002832 31 6 -0.000000637 0.000000882 -0.000003107 32 1 0.000000549 -0.000000740 -0.000000578 33 1 0.000000577 -0.000000802 0.000000890 34 1 0.000000938 -0.000001349 0.000001104 35 1 -0.000000739 0.000001072 -0.000001312 36 1 -0.000000572 0.000000843 -0.000000881 37 1 -0.000000220 0.000000362 -0.000002081 38 1 -0.000000617 0.000000827 0.000001291 39 1 -0.000001177 0.000001617 0.000001342 40 1 0.000000441 -0.000000690 0.000001995 41 1 -0.000001477 0.000002008 0.000002267 42 1 0.000001064 -0.000001502 0.000003054 43 1 0.000001539 -0.000002116 -0.000002205 44 1 -0.000000569 0.000000705 0.000004244 45 1 0.000001070 -0.000001409 -0.000003043 46 1 -0.000000643 0.000000918 -0.000001440 47 1 0.000000575 -0.000000723 -0.000003583 48 1 -0.000001143 0.000001628 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 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 0.000000032 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= 4.55D-13 DEPred=-2.72D-12 R=-1.67D-01 Trust test=-1.67D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00229 0.00343 0.00367 0.00648 Eigenvalues --- 0.00696 0.01021 0.01254 0.01470 0.01539 Eigenvalues --- 0.01823 0.01904 0.01930 0.02047 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02272 0.02444 Eigenvalues --- 0.02478 0.02511 0.02741 0.03071 0.04064 Eigenvalues --- 0.04905 0.05138 0.05430 0.05627 0.05657 Eigenvalues --- 0.05681 0.05941 0.06238 0.06705 0.06914 Eigenvalues --- 0.07879 0.08534 0.08737 0.09202 0.12610 Eigenvalues --- 0.14359 0.14924 0.15574 0.15972 0.15999 Eigenvalues --- 0.16000 0.16004 0.16007 0.16010 0.16017 Eigenvalues --- 0.16062 0.16114 0.16240 0.16358 0.17278 Eigenvalues --- 0.17858 0.20290 0.20825 0.21703 0.22039 Eigenvalues --- 0.22527 0.22774 0.23181 0.23958 0.24213 Eigenvalues --- 0.24544 0.24715 0.24962 0.25004 0.25196 Eigenvalues --- 0.25360 0.25865 0.26002 0.26504 0.27419 Eigenvalues --- 0.28116 0.28698 0.30828 0.32070 0.32275 Eigenvalues --- 0.33051 0.33716 0.34262 0.34452 0.34462 Eigenvalues --- 0.34588 0.34683 0.34899 0.35254 0.35341 Eigenvalues --- 0.35370 0.35407 0.35470 0.35553 0.35588 Eigenvalues --- 0.35702 0.35922 0.35977 0.36176 0.36298 Eigenvalues --- 0.37417 0.41126 0.41776 0.42348 0.42492 Eigenvalues --- 0.43352 0.44633 0.45131 0.45635 0.46114 Eigenvalues --- 0.46565 0.46765 0.47325 0.47463 0.47769 Eigenvalues --- 0.49191 0.49354 0.49823 0.50075 0.52299 Eigenvalues --- 0.53125 0.53847 0.55475 0.56563 0.61280 Eigenvalues --- 0.63200 0.66951 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.19744735D-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= 1.38584349D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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0.00001 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 -0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00003 -0.00003 1.87910 D64 -1.25138 -0.00000 0.00000 -0.00003 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D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.418712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632785 2.627172 2 9 0 -3.562662 -1.018510 1.751299 3 9 0 -6.953583 -0.906302 -1.481009 4 8 0 -0.769907 0.275818 -1.203403 5 7 0 -2.139055 1.986196 0.764153 6 7 0 1.556395 -1.068327 0.257605 7 7 0 -1.855467 2.696750 -0.349154 8 7 0 -3.726686 3.486137 0.631595 9 7 0 8.613816 0.927529 -1.746047 10 6 0 -1.497874 -0.216068 -0.101649 11 6 0 -0.873038 -1.582423 0.305173 12 6 0 -1.382070 0.793757 1.068266 13 6 0 -2.971753 -0.418641 -0.466335 14 6 0 -0.802255 -2.536131 -0.888750 15 6 0 0.489376 -1.405797 0.914325 16 6 0 -3.934345 -0.803639 0.467646 17 6 0 -3.417766 -0.208005 -1.772169 18 6 0 2.655994 -0.964094 1.077919 19 6 0 -5.274480 -0.974180 0.158668 20 6 0 -4.752306 -0.367952 -2.134257 21 6 0 -3.261221 2.458861 1.325386 22 6 0 2.411948 -1.233480 2.402317 23 6 0 -5.660314 -0.748649 -1.156153 24 6 0 3.943147 -0.572107 0.491542 25 6 0 -2.836360 3.584683 -0.383238 26 6 0 5.139642 -0.644932 1.221771 27 6 0 3.983060 -0.109438 -0.833033 28 6 0 6.342572 -0.258779 0.652487 29 6 0 5.180604 0.277873 -1.414172 30 6 0 6.368009 0.206157 -0.671384 31 6 0 7.605755 0.603562 -1.263682 32 1 0 -1.530974 -2.008814 1.069278 33 1 0 -0.331596 1.063822 1.198894 34 1 0 -1.765738 0.383475 2.000970 35 1 0 -0.133827 -2.135135 -1.652083 36 1 0 -1.794014 -2.674788 -1.327225 37 1 0 -0.424406 -3.511139 -0.570271 38 1 0 -0.985537 1.225450 -1.277856 39 1 0 -2.686367 0.083520 -2.517737 40 1 0 -5.988707 -1.269880 0.918398 41 1 0 -5.088730 -0.202486 -3.152006 42 1 0 -3.687349 2.035974 2.224076 43 1 0 3.095246 -1.209113 3.239876 44 1 0 -2.900804 4.328130 -1.165646 45 1 0 5.137249 -1.017196 2.241208 46 1 0 3.057633 -0.056183 -1.396375 47 1 0 7.264179 -0.319450 1.222294 48 1 0 5.204288 0.637548 -2.437907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686017 0.000000 4 O 4.545595 4.266735 6.301771 0.000000 5 N 4.998327 3.468338 6.048718 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058259 4.821105 7 N 5.869743 4.596692 6.344594 2.787310 1.350838 8 N 7.094567 4.644618 5.845466 4.734544 2.188142 9 N 9.345223 12.817375 15.677279 9.421966 11.092615 10 C 3.815761 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105375 6.373430 2.395725 3.814251 12 C 3.593717 2.916475 6.358519 2.409043 1.444791 13 C 4.998392 2.372112 4.137916 2.423565 2.826788 14 C 3.952753 4.110095 6.391083 2.829684 4.997056 15 C 1.749179 4.155663 7.834843 2.983018 4.293812 16 C 5.235030 1.353545 3.594940 3.737821 3.330790 17 C 6.233267 3.618390 3.615853 2.751134 3.589228 18 C 2.536732 6.255244 9.944618 4.298676 5.638720 19 C 6.554760 2.338538 2.347879 4.869180 4.354462 20 C 7.394405 4.115340 2.358427 4.140100 4.557617 21 C 5.884006 3.516301 5.730071 4.167385 1.340765 22 C 1.712524 6.013817 10.143985 5.040178 5.810466 23 C 7.505983 3.595309 1.342733 4.996783 4.854505 24 C 3.975730 7.623872 11.078870 5.079832 6.603969 25 C 7.016541 5.125734 6.190766 3.986413 2.087559 26 C 4.702747 8.726400 12.394330 6.453837 7.753172 27 C 4.966853 8.027646 10.984763 4.782917 6.665057 28 C 6.077124 9.994911 13.481797 7.370040 8.774417 29 C 6.285557 9.388584 12.192015 5.954243 7.825655 30 C 6.759504 10.295019 13.392456 7.158054 8.809054 31 C 8.184049 11.681385 14.639032 8.382289 10.049135 32 H 2.797427 2.360850 6.092962 3.311170 4.052526 33 H 3.241504 3.883432 7.410397 2.565950 2.075255 34 H 3.293368 2.292778 6.379768 3.357272 2.058591 35 H 4.400757 4.958505 6.931693 2.533497 5.181169 36 H 4.822406 3.917740 5.456404 3.125733 5.120322 37 H 3.893472 4.631580 7.088354 3.855032 5.911125 38 H 5.145115 4.566477 6.340600 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331796 3.832824 40 H 6.972947 2.577325 2.611576 5.841840 5.044367 41 H 8.347110 5.199728 2.601012 4.762148 5.369098 42 H 5.780821 3.093370 5.749168 4.832932 2.128630 43 H 2.449391 6.824949 11.106638 6.073480 6.613404 44 H 7.958216 6.126433 6.627500 4.578578 3.128744 45 H 4.435290 8.713694 12.651301 6.959290 8.009160 46 H 4.893374 7.393391 10.047602 3.846755 5.987050 47 H 6.780742 10.862275 14.484371 8.413376 9.692611 48 H 7.109462 9.856540 12.292801 6.111125 8.123837 6 7 8 9 10 6 N 0.000000 7 N 5.117105 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709218 12.825274 0.000000 10 C 3.191233 2.945104 4.383100 10.308158 0.000000 11 C 2.483688 4.438991 5.825818 10.025356 1.556551 12 C 3.571989 2.419622 3.596778 10.385374 1.549793 13 C 4.631447 3.311418 4.125853 11.733509 1.531780 14 C 3.005297 5.365022 6.865235 10.069473 2.546783 15 C 1.297573 4.891377 6.464220 8.861631 2.529194 16 C 5.501128 4.152303 4.297927 12.858994 2.570161 17 C 5.440810 3.592124 4.418167 12.085077 2.544934 18 C 1.375826 5.982608 7.793739 6.859203 4.382413 19 C 6.832240 5.042149 4.744866 14.146703 3.860733 20 C 6.783158 4.579373 4.853434 13.434365 3.840037 21 C 6.065528 2.199278 1.324123 12.361035 3.507287 22 C 2.314959 6.420914 7.943114 7.768015 4.753070 23 C 7.360828 5.196045 4.986819 14.384308 4.326838 24 C 2.448988 6.709405 8.678438 5.391740 5.484828 25 C 6.430978 1.323532 1.353617 11.833184 4.039374 26 C 3.734774 7.909879 9.799276 4.832232 6.781739 27 C 2.828014 6.495940 8.632119 4.832473 5.530545 28 C 4.870194 8.771903 10.743128 3.509821 7.876747 29 C 4.212123 7.516084 9.685966 3.509863 6.824131 30 C 5.063493 8.598398 10.693872 2.592089 7.897783 31 C 6.457885 9.733063 11.845908 1.163537 9.214020 32 H 3.327939 4.925402 5.933565 10.930001 2.141519 33 H 2.999432 2.717553 4.209047 9.418686 2.165580 34 H 4.022887 3.298845 3.917526 11.048587 2.202773 35 H 2.764387 5.292333 7.051420 9.268764 2.819094 36 H 4.039510 5.460204 6.747532 11.021571 2.763158 37 H 3.252119 6.374536 7.830159 10.137735 3.497060 38 H 3.752395 1.945248 4.033684 9.615380 1.929747 39 H 5.199067 3.496015 4.751669 11.357904 2.709197 40 H 7.576663 5.867241 5.274342 15.005383 4.724256 41 H 7.518830 5.168707 5.456806 13.820760 4.711592 42 H 6.403167 3.227062 2.154185 12.973403 3.908259 43 H 3.358843 7.255788 8.682584 7.738170 5.766167 44 H 7.142409 2.102567 2.149676 12.020292 4.873401 45 H 4.093874 8.330753 10.071753 5.636193 7.082064 46 H 2.452305 5.728339 7.917555 5.653417 4.738620 47 H 5.836972 9.733183 11.646053 3.491063 8.862115 48 H 4.845917 7.644825 9.864005 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827705 4.486806 17 C 3.560901 3.635335 1.395886 3.611301 4.890575 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851553 5.829181 20 C 4.740725 4.792098 2.440266 4.674953 6.151927 21 C 4.803772 2.523864 3.402069 5.991565 5.401067 22 C 3.912915 4.503771 6.154458 4.781121 2.437231 23 C 5.074313 5.062650 2.795194 5.183370 6.522071 24 C 4.924541 5.527760 6.982615 5.318029 3.578032 25 C 5.570236 3.465702 4.006475 6.469736 6.135885 26 C 6.153971 6.680278 8.288283 6.583090 4.722119 27 C 5.200662 5.763274 6.971334 5.365742 4.115778 28 C 7.344229 7.807100 9.382642 7.655737 5.970269 29 C 6.562273 7.035434 8.236774 6.632442 5.501296 30 C 7.522330 7.964633 9.362882 7.679849 6.298507 31 C 8.895492 9.287366 10.656657 8.982922 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845086 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861023 4.219346 3.076985 35 H 2.163972 4.187699 3.522240 1.090996 2.739848 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786091 3.728872 39 H 3.745978 3.881372 2.131165 3.614698 4.907388 40 H 5.161762 5.049966 3.426967 5.636351 6.479510 41 H 5.623910 5.704605 3.426534 5.379785 7.007015 42 H 4.969440 2.862396 3.711539 6.238397 5.568328 43 H 4.949659 5.364116 7.153274 5.830699 3.498204 44 H 6.419485 4.448450 4.798532 7.183220 6.978361 45 H 6.339658 6.867086 8.570004 6.883423 4.849159 46 H 4.546961 5.148575 6.111452 4.615903 3.709007 47 H 8.285561 8.718978 10.374758 8.627720 6.868257 48 H 7.027564 7.463093 8.476454 6.967832 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439872 4.090420 6.840416 4.147314 4.709918 22 C 6.648545 7.243169 1.373374 8.011390 8.523858 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602928 4.080644 7.279581 5.198205 4.728662 26 C 9.106653 9.076553 2.508200 10.473420 10.449414 27 C 8.053508 7.460826 2.478564 9.350578 8.835532 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369803 8.619525 3.758545 10.646607 9.979895 30 C 10.414201 9.856199 4.267154 11.731570 11.230805 31 C 11.753792 11.065045 5.695681 13.054226 12.426721 32 H 2.755105 3.857035 4.315346 3.989175 4.830325 33 H 4.123340 4.468692 3.612862 5.446800 5.718614 34 H 2.909154 4.161205 4.713776 4.189102 5.155999 35 H 4.550832 3.809529 4.075211 5.572518 4.968478 36 H 3.362109 2.986564 5.339828 4.148926 3.837224 37 H 4.552746 4.616866 4.323520 5.521841 5.572826 38 H 3.982392 2.866161 4.858449 5.029613 4.178624 39 H 3.355147 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348052 4.591089 7.109999 3.980694 5.089996 43 H 7.567353 8.279018 2.219692 8.921959 9.548451 44 H 5.483694 4.605610 7.994950 5.958409 5.139985 45 H 9.245807 9.484211 2.740928 10.618047 10.833720 46 H 7.274684 6.488071 2.666037 8.525549 7.850911 47 H 11.234362 11.094286 4.655296 12.600712 12.476566 48 H 9.697106 8.688957 4.628185 10.915331 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711879 8.835110 0.000000 24 C 7.860342 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229712 8.000366 0.000000 26 C 8.956492 3.029916 11.059128 1.403617 9.169640 27 C 7.983391 3.768203 9.669935 1.403621 7.768741 28 C 10.003559 4.411548 12.148268 2.425144 10.004885 29 C 9.139272 4.951286 10.892466 2.426007 8.733242 30 C 10.088797 5.212544 12.075893 2.799651 9.809071 31 C 11.324159 6.617394 13.335239 4.228204 10.894954 32 H 4.797860 4.233765 4.857160 5.688928 5.924614 33 H 3.247281 3.775295 6.101355 4.631419 3.889952 34 H 2.645771 4.497631 5.139732 5.981879 4.132603 35 H 6.304817 4.871561 5.719296 4.864144 6.452130 36 H 5.961828 5.803185 4.322910 6.375280 6.415496 37 H 6.876185 4.697755 5.948893 5.370369 7.496879 38 H 3.671091 5.579687 5.075964 5.536596 3.129196 39 H 4.554372 7.206541 3.375023 7.309997 4.103259 40 H 4.637707 8.530787 2.164089 9.965480 5.932818 41 H 5.519927 9.390080 2.146726 9.746119 5.204027 42 H 1.080769 6.922609 4.803401 8.247922 3.149725 43 H 7.584456 1.081201 9.808003 2.945853 8.443422 44 H 3.135173 8.478632 5.778293 8.578942 1.081216 45 H 9.135425 2.738613 11.322611 2.164559 9.573058 46 H 7.325390 4.029020 8.748703 2.148149 7.001536 47 H 10.886399 5.076619 13.148526 3.409852 10.947186 48 H 9.441631 5.892849 11.027420 3.411072 8.806775 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076452 7.512772 8.386294 33 H 5.731911 4.911367 6.825860 6.150625 7.008440 34 H 7.024888 6.428314 8.244732 7.741190 8.563338 35 H 6.187828 4.660799 7.125693 5.841437 6.979777 36 H 7.661154 6.340334 8.715526 7.574369 8.680357 37 H 6.510390 5.573721 7.606903 6.817985 7.743734 38 H 6.874902 5.163986 7.722069 6.240014 7.448584 39 H 8.704078 6.881622 9.575449 7.946374 9.241525 40 H 11.150010 10.190695 12.375519 11.514769 12.545697 41 H 11.133071 9.363955 12.047904 10.426409 11.729336 42 H 9.279420 8.531347 10.408415 9.745171 10.622718 43 H 2.927559 4.311158 4.259441 5.312251 5.292628 44 H 9.750891 8.196964 10.477850 9.042981 10.156074 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323321 3.300969 0.000000 34 H 9.926292 2.578025 1.778471 0.000000 35 H 8.219029 3.061663 4.289582 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520028 1.775663 37 H 9.049589 2.483866 4.905999 4.855766 1.774300 38 H 8.613782 4.033237 2.566720 3.473951 3.486974 39 H 10.381275 4.310391 4.507692 4.621282 3.491024 40 H 13.895346 4.521080 6.125989 4.662511 6.452570 41 H 12.859449 5.808586 6.569946 6.159446 5.525935 42 H 11.905900 4.726925 3.641037 2.544232 6.711951 43 H 6.626652 5.172324 4.590761 5.263117 5.934281 44 H 11.147637 6.857709 4.779915 5.184219 7.047452 45 H 4.583081 6.842655 5.943511 7.047753 6.647686 46 H 4.597639 5.563050 4.413243 5.916094 3.817439 47 H 2.673705 8.957237 7.720738 9.090646 8.141821 48 H 2.673388 8.041600 6.637322 8.267372 6.066363 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133988 4.672329 2.394605 0.000000 40 H 4.961052 6.180681 6.006822 4.954207 0.000000 41 H 4.505247 6.274428 4.731557 2.501088 4.303193 42 H 6.195784 7.016098 4.496695 5.224829 4.234349 43 H 6.849195 5.674900 6.556660 8.261238 9.376095 44 H 7.091682 8.242642 3.647940 4.459916 6.724292 45 H 7.970177 6.712389 7.409573 9.223236 11.207165 46 H 5.513651 4.974310 4.243094 5.854101 9.416342 47 H 9.700440 8.515545 8.757584 10.637837 13.290397 48 H 7.821855 7.237531 6.324972 7.910483 11.840025 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432972 7.587229 0.000000 44 H 5.409171 4.166875 9.274821 0.000000 45 H 11.589699 9.337862 2.281216 10.236672 0.000000 46 H 8.334678 7.935967 4.777603 7.401244 4.298879 47 H 13.105057 11.246669 4.716157 11.429310 2.459445 48 H 10.351898 10.136611 6.332095 8.996197 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698736970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156150851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001107 -0.000001741 -0.000001636 2 9 0.000000738 -0.000001217 0.000000931 3 9 -0.000000773 0.000000857 0.000002687 4 8 -0.000000547 0.000000701 0.000000265 5 7 0.000000365 -0.000000762 0.000002452 6 7 0.000000326 -0.000000081 -0.000001341 7 7 -0.000000147 0.000000187 0.000002605 8 7 0.000000469 -0.000000264 0.000003807 9 7 -0.000000821 0.000001256 -0.000003421 10 6 0.000000096 -0.000000147 0.000000875 11 6 0.000000154 -0.000000076 -0.000000606 12 6 0.000000624 -0.000000571 0.000001187 13 6 -0.000000153 0.000000307 0.000000852 14 6 -0.000000383 0.000000400 -0.000001281 15 6 0.000000409 -0.000000670 -0.000000812 16 6 0.000000131 -0.000000469 0.000001707 17 6 -0.000000873 0.000001113 0.000001435 18 6 0.000000289 -0.000000738 -0.000001967 19 6 0.000000119 -0.000000168 0.000001880 20 6 -0.000001130 0.000001287 0.000002085 21 6 0.000000792 -0.000001026 0.000003125 22 6 0.000001277 -0.000001582 -0.000001819 23 6 -0.000000277 0.000000792 0.000002050 24 6 0.000000347 -0.000000283 -0.000002203 25 6 -0.000000652 0.000000328 0.000003987 26 6 0.000000718 -0.000000749 -0.000002826 27 6 -0.000000445 0.000000645 -0.000002044 28 6 0.000000231 -0.000000479 -0.000002960 29 6 -0.000000674 0.000000965 -0.000002117 30 6 -0.000000284 0.000000548 -0.000002946 31 6 -0.000000627 0.000000877 -0.000003098 32 1 0.000000553 -0.000000722 -0.000000576 33 1 0.000000520 -0.000000774 0.000000921 34 1 0.000000881 -0.000001422 0.000001062 35 1 -0.000000709 0.000001119 -0.000001328 36 1 -0.000000587 0.000000848 -0.000000890 37 1 -0.000000237 0.000000392 -0.000002083 38 1 -0.000000608 0.000000868 0.000001342 39 1 -0.000001105 0.000001604 0.000001398 40 1 0.000000463 -0.000000690 0.000002022 41 1 -0.000001475 0.000002001 0.000002283 42 1 0.000000945 -0.000001465 0.000003123 43 1 0.000001612 -0.000002091 -0.000002265 44 1 -0.000000540 0.000000684 0.000004229 45 1 0.000001039 -0.000001473 -0.000003042 46 1 -0.000000603 0.000000954 -0.000001425 47 1 0.000000606 -0.000000745 -0.000003591 48 1 -0.000001159 0.000001672 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000067 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= 8.32D-11 DEPred=-2.42D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00264 0.00330 0.00373 0.00643 Eigenvalues --- 0.00697 0.01017 0.01227 0.01473 0.01538 Eigenvalues --- 0.01824 0.01906 0.01928 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02172 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02268 0.02273 0.02441 Eigenvalues --- 0.02481 0.02511 0.02740 0.03084 0.04060 Eigenvalues --- 0.04905 0.05119 0.05419 0.05625 0.05657 Eigenvalues --- 0.05681 0.05942 0.06242 0.06701 0.06930 Eigenvalues --- 0.07891 0.08503 0.08739 0.09191 0.12586 Eigenvalues --- 0.14083 0.14895 0.15519 0.15971 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16059 0.16113 0.16217 0.16357 0.17278 Eigenvalues --- 0.17852 0.20307 0.20820 0.21653 0.22018 Eigenvalues --- 0.22501 0.22764 0.23152 0.23948 0.24205 Eigenvalues --- 0.24519 0.24723 0.24958 0.25005 0.25202 Eigenvalues --- 0.25344 0.25844 0.26023 0.26476 0.27420 Eigenvalues --- 0.28129 0.28697 0.30825 0.32079 0.32134 Eigenvalues --- 0.33040 0.33685 0.34267 0.34449 0.34453 Eigenvalues --- 0.34583 0.34666 0.34908 0.35214 0.35341 Eigenvalues --- 0.35369 0.35391 0.35466 0.35553 0.35567 Eigenvalues --- 0.35699 0.35914 0.35971 0.36171 0.36279 Eigenvalues --- 0.37397 0.41011 0.41768 0.42348 0.42555 Eigenvalues --- 0.43352 0.44578 0.45107 0.45578 0.45973 Eigenvalues --- 0.46555 0.46596 0.47199 0.47445 0.47728 Eigenvalues --- 0.48939 0.49267 0.49725 0.49959 0.52289 Eigenvalues --- 0.53139 0.53824 0.55366 0.56538 0.61228 Eigenvalues --- 0.63171 0.66920 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.65287687D-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: 0.44875 0.55125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 -0.00000 -0.00000 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0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 -0.00000 0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 -0.00000 0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 -0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 -0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 -0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 -0.00000 0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85315 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 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1.21236 D44 -0.89791 -0.00000 -0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 -0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 -0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 0.00000 -0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 -0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 0.00000 -0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 0.00000 -0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 -0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03875 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87910 0.00000 0.00002 0.00001 0.00002 1.87912 D64 -1.25141 0.00000 0.00002 0.00001 0.00002 -1.25139 D65 -2.23770 0.00000 0.00002 0.00001 0.00002 -2.23767 D66 0.91498 0.00000 0.00002 0.00001 0.00002 0.91500 D67 -0.15536 0.00000 0.00002 0.00001 0.00002 -0.15533 D68 2.99732 0.00000 0.00002 0.00001 0.00002 2.99734 D69 -0.00737 -0.00000 -0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 -0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 -0.00000 -0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 -0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01976 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 -0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 -0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D89 -2.96786 0.00000 0.00004 -0.00000 0.00004 -2.96782 D90 0.17577 0.00000 0.00004 -0.00000 0.00004 0.17581 D91 0.18828 0.00000 0.00005 -0.00000 0.00004 0.18832 D92 -2.95128 0.00000 0.00005 -0.00000 0.00004 -2.95124 D93 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00001 -0.00000 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 -0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01041 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.018218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627170 2 9 0 -3.562656 -1.018493 1.751310 3 9 0 -6.953595 -0.906293 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139031 1.986198 0.764123 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726640 3.486162 0.631567 9 7 0 8.613795 0.927597 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305175 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888739 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803631 0.467657 17 6 0 -3.417775 -0.208024 -1.772168 18 6 0 2.655988 -0.964108 1.077920 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367965 -2.134246 21 6 0 -3.261183 2.458886 1.325364 22 6 0 2.411947 -1.233511 2.402315 23 6 0 -5.660323 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836324 3.584684 -0.383277 26 6 0 5.139641 -0.644981 1.221759 27 6 0 3.983041 -0.109374 -0.833006 28 6 0 6.342569 -0.258811 0.652480 29 6 0 5.180582 0.277955 -1.414140 30 6 0 6.367994 0.206191 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008817 1.069284 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135171 -1.652074 36 1 0 -1.794024 -2.674809 -1.327215 37 1 0 -0.424424 -3.511163 -0.570250 38 1 0 -0.985533 1.225420 -1.277884 39 1 0 -2.686377 0.083488 -2.517742 40 1 0 -5.988707 -1.269854 0.918426 41 1 0 -5.088747 -0.202508 -3.151994 42 1 0 -3.687308 2.036017 2.224063 43 1 0 3.095248 -1.209150 3.239872 44 1 0 -2.900765 4.328123 -1.165692 45 1 0 5.137255 -1.017299 2.241175 46 1 0 3.057608 -0.056082 -1.396336 47 1 0 7.264182 -0.319520 1.222273 48 1 0 5.204258 0.637680 -2.437857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869768 4.596696 6.344596 2.787308 1.350838 8 N 7.094589 4.644635 5.845490 4.734549 2.188142 9 N 9.345221 12.817354 15.677278 9.421953 11.092553 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997057 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516316 5.730088 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753167 27 C 4.966851 8.027623 10.984760 4.782897 6.664984 28 C 6.077123 9.994900 13.481797 7.370043 8.774398 29 C 6.285555 9.388560 12.192012 5.954222 7.825577 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639031 8.382277 10.049077 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456416 3.125724 5.120324 37 H 3.893452 4.631581 7.088360 3.855030 5.911125 38 H 5.145136 4.566478 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780840 3.093390 5.749188 4.832938 2.128630 43 H 2.449392 6.824944 11.106638 6.073497 6.613415 44 H 7.958240 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009183 46 H 4.893371 7.393362 10.047597 3.846719 5.986948 47 H 6.780742 10.862268 14.484373 8.413384 9.692608 48 H 7.109460 9.856511 12.292797 6.111094 8.123735 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825191 0.000000 10 C 3.191224 2.945104 4.383108 10.308140 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631443 3.311420 4.125869 11.733497 1.531781 14 C 3.005305 5.365020 6.865246 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501121 4.152306 4.297946 12.858979 2.570162 17 C 5.440810 3.592125 4.418184 12.085073 2.544934 18 C 1.375826 5.982597 7.793721 6.859202 4.382409 19 C 6.832236 5.042152 4.744888 14.146692 3.860733 20 C 6.783159 4.579375 4.853455 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360961 3.507294 22 C 2.314959 6.420925 7.943117 7.768012 4.753077 23 C 7.360826 5.196046 4.986842 14.384304 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833106 4.039379 26 C 3.734771 7.909879 9.799266 4.832232 6.781738 27 C 2.828018 6.495863 8.632035 4.832472 5.530522 28 C 4.870193 8.771889 10.743101 3.509821 7.876743 29 C 4.212126 7.516001 9.685872 3.509862 6.824107 30 C 5.063493 8.598346 10.693806 2.592089 7.897769 31 C 6.457886 9.733004 11.845832 1.163537 9.214004 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022867 3.298845 3.917526 11.048544 2.202772 35 H 2.764393 5.292331 7.051430 9.268783 2.819095 36 H 4.039516 5.460201 6.747548 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496014 4.751683 11.357904 2.709196 40 H 7.576658 5.867244 5.274364 15.005370 4.724257 41 H 7.518833 5.168708 5.456827 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973330 3.908268 43 H 3.358842 7.255805 8.682590 7.738164 5.766175 44 H 7.142389 2.102567 2.149676 12.020210 4.873404 45 H 4.093868 8.330781 10.071774 5.636194 7.082072 46 H 2.452313 5.728228 7.917443 5.653417 4.738585 47 H 5.836969 9.733185 11.646043 3.491064 8.862116 48 H 4.845922 7.644712 9.863881 3.491079 7.148796 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135885 26 C 6.153968 6.680274 8.288283 6.583084 4.722117 27 C 5.200666 5.763216 6.971319 5.365774 4.115781 28 C 7.344227 7.807085 9.382640 7.655737 5.970267 29 C 6.562277 7.035375 8.236759 6.632475 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711555 6.238411 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978361 45 H 6.339650 6.867102 8.570008 6.883399 4.849154 46 H 4.546968 5.148495 6.111431 4.615955 3.709012 47 H 8.285558 8.718975 10.374759 8.627712 6.868254 48 H 7.027570 7.463018 8.476434 6.967877 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840397 4.147332 4.709933 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080655 7.279567 5.198218 4.728675 26 C 9.106649 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835530 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369786 8.619519 3.758545 10.646595 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054216 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155995 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348073 4.591103 7.109979 3.980716 5.090013 43 H 7.567351 8.279026 2.219692 8.921957 9.548457 44 H 5.483705 4.605621 7.994937 5.958422 5.139999 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274662 6.488060 2.666037 8.525533 7.850906 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697085 8.688948 4.628185 10.915315 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956481 3.029917 11.059128 1.403617 9.169636 27 C 7.983314 3.768199 9.669929 1.403621 7.768658 28 C 10.003534 4.411548 12.148268 2.425143 10.004865 29 C 9.139187 4.951283 10.892460 2.426007 8.733150 30 C 10.088738 5.212541 12.075890 2.799651 9.809010 31 C 11.324091 6.617391 13.335236 4.228203 10.894883 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132603 35 H 6.304825 4.871555 5.719310 4.864150 6.452135 36 H 5.961842 5.803182 4.322920 6.375286 6.415502 37 H 6.876194 4.697748 5.948899 5.370387 7.496884 38 H 3.671093 5.579702 5.075965 5.536586 3.129198 39 H 4.554381 7.206550 3.375023 7.310000 4.103268 40 H 4.637724 8.530781 2.164090 9.965472 5.932831 41 H 5.519941 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922608 4.803421 8.247887 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778307 8.578911 1.081216 45 H 9.135443 2.738616 11.322612 2.164558 9.573085 46 H 7.325287 4.029016 8.748694 2.148149 7.001421 47 H 10.886389 5.076620 13.148527 3.409852 10.947183 48 H 9.441520 5.892845 11.027412 3.411071 8.806650 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731906 4.911295 6.825842 6.150553 7.008393 34 H 7.024882 6.428262 8.244717 7.741136 8.563301 35 H 6.187818 4.660833 7.125690 5.841470 6.979792 36 H 7.661147 6.340361 8.715525 7.574397 8.680371 37 H 6.510385 5.573774 7.606908 6.818039 7.743765 38 H 6.874908 5.163943 7.722067 6.239970 7.448560 39 H 8.704085 6.881618 9.575456 7.946371 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133077 9.363958 12.047911 10.426413 11.729342 42 H 9.279407 8.531274 10.408388 9.745090 10.622659 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750888 8.196880 10.477831 9.042884 10.156012 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926251 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289575 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662507 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525951 42 H 11.905833 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590773 5.263123 5.934274 44 H 11.147562 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943532 7.047768 6.647660 46 H 4.597639 5.563058 4.413143 5.916024 3.817499 47 H 2.673705 8.957234 7.720734 9.090643 8.141809 48 H 2.673388 8.041607 6.637232 8.267304 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672330 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195804 7.016110 4.496698 5.224840 4.234372 43 H 6.849191 5.674891 6.556677 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970155 6.712357 7.409595 9.223245 11.207162 46 H 5.513695 4.974389 4.243025 5.854093 9.416325 47 H 9.700431 8.515538 8.757592 10.637846 13.290392 48 H 7.821896 7.237604 6.324910 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409185 4.166874 9.274835 0.000000 45 H 11.589706 9.337877 2.281227 10.236701 0.000000 46 H 8.334679 7.935872 4.777594 7.401126 4.298879 47 H 13.105066 11.246656 4.716159 11.429309 2.459446 48 H 10.351901 10.136508 6.332086 8.996064 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699592732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157007262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001281 -0.000001728 -0.000001416 2 9 0.000000850 -0.000001214 0.000001063 3 9 -0.000000678 0.000000882 0.000002688 4 8 -0.000000564 0.000000770 0.000000558 5 7 0.000000218 -0.000000483 0.000002384 6 7 0.000000114 -0.000000183 -0.000001449 7 7 -0.000000127 0.000000218 0.000002672 8 7 0.000000207 -0.000000518 0.000004177 9 7 -0.000000837 0.000001210 -0.000003393 10 6 -0.000000051 0.000000037 0.000000605 11 6 0.000000168 -0.000000243 -0.000000627 12 6 0.000000516 -0.000000745 0.000001204 13 6 -0.000000210 0.000000257 0.000001139 14 6 -0.000000374 0.000000579 -0.000001266 15 6 0.000000443 -0.000000601 -0.000001112 16 6 0.000000237 -0.000000348 0.000001267 17 6 -0.000000794 0.000001115 0.000001529 18 6 0.000000545 -0.000000693 -0.000001861 19 6 0.000000081 -0.000000182 0.000001848 20 6 -0.000000980 0.000001340 0.000002008 21 6 0.000000643 -0.000000970 0.000003181 22 6 0.000001115 -0.000001574 -0.000001844 23 6 -0.000000525 0.000000673 0.000002232 24 6 0.000000296 -0.000000284 -0.000002193 25 6 -0.000000134 0.000000183 0.000003631 26 6 0.000000568 -0.000000753 -0.000002794 27 6 -0.000000391 0.000000560 -0.000001899 28 6 0.000000308 -0.000000361 -0.000003114 29 6 -0.000000627 0.000000968 -0.000002234 30 6 -0.000000313 0.000000499 -0.000002834 31 6 -0.000000562 0.000000922 -0.000003155 32 1 0.000000538 -0.000000737 -0.000000570 33 1 0.000000555 -0.000000808 0.000000883 34 1 0.000000953 -0.000001343 0.000001097 35 1 -0.000000751 0.000001065 -0.000001305 36 1 -0.000000576 0.000000839 -0.000000890 37 1 -0.000000218 0.000000354 -0.000002086 38 1 -0.000000593 0.000000817 0.000001297 39 1 -0.000001179 0.000001616 0.000001342 40 1 0.000000461 -0.000000687 0.000001996 41 1 -0.000001469 0.000002007 0.000002274 42 1 0.000001038 -0.000001504 0.000003059 43 1 0.000001545 -0.000002110 -0.000002227 44 1 -0.000000592 0.000000748 0.000004215 45 1 0.000001070 -0.000001422 -0.000003053 46 1 -0.000000656 0.000000929 -0.000001453 47 1 0.000000593 -0.000000730 -0.000003581 48 1 -0.000001139 0.000001632 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001463 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 0.000000023 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= -1.07D-10 DEPred=-3.02D-11 R= 3.56D+00 Trust test= 3.56D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00228 0.00351 0.00374 0.00650 Eigenvalues --- 0.00695 0.01021 0.01257 0.01471 0.01539 Eigenvalues --- 0.01823 0.01906 0.01929 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02274 0.02446 Eigenvalues --- 0.02483 0.02512 0.02740 0.03075 0.04068 Eigenvalues --- 0.04906 0.05162 0.05434 0.05627 0.05659 Eigenvalues --- 0.05681 0.05947 0.06250 0.06707 0.06912 Eigenvalues --- 0.07880 0.08536 0.08751 0.09203 0.12649 Eigenvalues --- 0.14423 0.14914 0.15671 0.15974 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16070 0.16114 0.16247 0.16362 0.17296 Eigenvalues --- 0.17877 0.20322 0.20850 0.21819 0.22046 Eigenvalues --- 0.22532 0.22774 0.23215 0.23969 0.24228 Eigenvalues --- 0.24583 0.24723 0.24964 0.25004 0.25210 Eigenvalues --- 0.25368 0.25874 0.26041 0.26514 0.27442 Eigenvalues --- 0.28119 0.28733 0.30848 0.32098 0.32298 Eigenvalues --- 0.33088 0.33720 0.34276 0.34452 0.34462 Eigenvalues --- 0.34590 0.34685 0.34902 0.35267 0.35342 Eigenvalues --- 0.35372 0.35408 0.35470 0.35553 0.35593 Eigenvalues --- 0.35696 0.35922 0.35979 0.36197 0.36310 Eigenvalues --- 0.37456 0.41152 0.41802 0.42361 0.42692 Eigenvalues --- 0.43365 0.44669 0.45143 0.45706 0.46109 Eigenvalues --- 0.46563 0.46841 0.47295 0.47472 0.47762 Eigenvalues --- 0.49204 0.49426 0.49788 0.50179 0.52316 Eigenvalues --- 0.53191 0.53872 0.55557 0.56594 0.61353 Eigenvalues --- 0.63188 0.67108 1.26515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.31625188D-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: 0.66363 0.33637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 0.00000 2.69957 A1 1.56207 0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 0.00000 -0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 -0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 0.00000 -0.00000 1.89370 A36 1.98367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.639675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632808 2.627171 2 9 0 -3.562659 -1.018501 1.751306 3 9 0 -6.953591 -0.906297 -1.480990 4 8 0 -0.769909 0.275798 -1.203417 5 7 0 -2.139040 1.986198 0.764133 6 7 0 1.556390 -1.068329 0.257607 7 7 0 -1.855452 2.696741 -0.349181 8 7 0 -3.726655 3.486156 0.631577 9 7 0 8.613802 0.927573 -1.746031 10 6 0 -1.497873 -0.216077 -0.101655 11 6 0 -0.873042 -1.582432 0.305175 12 6 0 -1.382062 0.793755 1.068252 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802261 -2.536147 -0.888742 15 6 0 0.489373 -1.405806 0.914326 16 6 0 -3.934346 -0.803636 0.467653 17 6 0 -3.417772 -0.208018 -1.772168 18 6 0 2.655990 -0.964103 1.077920 19 6 0 -5.274482 -0.974173 0.158681 20 6 0 -4.752314 -0.367960 -2.134250 21 6 0 -3.261196 2.458879 1.325372 22 6 0 2.411947 -1.233501 2.402316 23 6 0 -5.660319 -0.748648 -1.156140 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836335 3.584686 -0.383263 26 6 0 5.139641 -0.644964 1.221763 27 6 0 3.983047 -0.109396 -0.833016 28 6 0 6.342570 -0.258800 0.652482 29 6 0 5.180589 0.277926 -1.414152 30 6 0 6.367999 0.206179 -0.671374 31 6 0 7.605743 0.603596 -1.263668 32 1 0 -1.530979 -2.008816 1.069283 33 1 0 -0.331586 1.063815 1.198878 34 1 0 -1.765732 0.383481 2.000959 35 1 0 -0.133830 -2.135158 -1.652076 36 1 0 -1.794020 -2.674802 -1.327217 37 1 0 -0.424417 -3.511154 -0.570256 38 1 0 -0.985534 1.225430 -1.277874 39 1 0 -2.686374 0.083500 -2.517740 40 1 0 -5.988707 -1.269865 0.918415 41 1 0 -5.088741 -0.202500 -3.151998 42 1 0 -3.687323 2.036004 2.224068 43 1 0 3.095248 -1.209138 3.239873 44 1 0 -2.900777 4.328127 -1.165676 45 1 0 5.137253 -1.017263 2.241186 46 1 0 3.057616 -0.056117 -1.396350 47 1 0 7.264181 -0.319496 1.222280 48 1 0 5.204268 0.637634 -2.437874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545608 4.266737 6.301771 0.000000 5 N 4.998343 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332755 8.687276 3.058257 4.821090 7 N 5.869760 4.596697 6.344596 2.787309 1.350838 8 N 7.094583 4.644634 5.845486 4.734548 2.188142 9 N 9.345222 12.817362 15.677278 9.421957 11.092575 10 C 3.815769 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593733 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110096 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834843 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233272 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255238 9.944618 4.298679 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884021 3.516315 5.730084 4.167388 1.340765 22 C 1.712524 6.013814 10.143985 5.040189 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623864 11.078870 5.079831 6.603950 25 C 7.016558 5.125745 6.190778 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453843 7.753170 27 C 4.966851 8.027632 10.984762 4.782904 6.665010 28 C 6.077123 9.994904 13.481797 7.370042 8.774406 29 C 6.285556 9.388569 12.192013 5.954230 7.825605 30 C 6.759503 10.295008 13.392455 7.158049 8.809022 31 C 8.184048 11.681373 14.639031 8.382281 10.049098 32 H 2.797425 2.360847 6.092960 3.311170 4.052528 33 H 3.241521 3.883432 7.410397 2.565954 2.075255 34 H 3.293383 2.292777 6.379763 3.357273 2.058590 35 H 4.400750 4.958508 6.931704 2.533496 5.181169 36 H 4.822401 3.917744 5.456412 3.125727 5.120323 37 H 3.893458 4.631580 7.088359 3.855031 5.911125 38 H 5.145129 4.566479 6.340601 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780835 3.093388 5.749183 4.832937 2.128630 43 H 2.449392 6.824947 11.106639 6.073492 6.613413 44 H 7.958233 6.126443 6.627513 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959301 8.009176 46 H 4.893372 7.393373 10.047599 3.846732 5.986984 47 H 6.780742 10.862271 14.484373 8.413382 9.692610 48 H 7.109461 9.856522 12.292798 6.111105 8.123771 6 7 8 9 10 6 N 0.000000 7 N 5.117090 0.000000 8 N 6.985252 2.255318 0.000000 9 N 7.602977 10.709175 12.825219 0.000000 10 C 3.191227 2.945105 4.383107 10.308147 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571975 2.419622 3.596779 10.385345 1.549793 13 C 4.631444 3.311420 4.125866 11.733502 1.531781 14 C 3.005302 5.365021 6.865244 10.069486 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501124 4.152307 4.297943 12.858985 2.570162 17 C 5.440810 3.592125 4.418180 12.085075 2.544934 18 C 1.375826 5.982601 7.793727 6.859203 4.382411 19 C 6.832238 5.042152 4.744885 14.146696 3.860733 20 C 6.783159 4.579375 4.853451 13.434365 3.840038 21 C 6.065513 2.199277 1.324123 12.360987 3.507293 22 C 2.314959 6.420922 7.943117 7.768013 4.753075 23 C 7.360827 5.196047 4.986838 14.384305 4.326838 24 C 2.448988 6.709387 8.678414 5.391740 5.484823 25 C 6.430964 1.323532 1.353616 11.833132 4.039378 26 C 3.734772 7.909879 9.799269 4.832232 6.781739 27 C 2.828016 6.495890 8.632064 4.832472 5.530530 28 C 4.870193 8.771894 10.743110 3.509821 7.876744 29 C 4.212125 7.516030 9.685904 3.509862 6.824115 30 C 5.063493 8.598364 10.693829 2.592089 7.897774 31 C 6.457886 9.733025 11.845858 1.163537 9.214010 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999414 2.717555 4.209044 9.418653 2.165580 34 H 4.022875 3.298845 3.917526 11.048561 2.202772 35 H 2.764391 5.292331 7.051428 9.268776 2.819094 36 H 4.039514 5.460202 6.747545 11.021582 2.763157 37 H 3.252130 6.374535 7.830167 10.137759 3.497060 38 H 3.752388 1.945246 4.033686 9.615360 1.929747 39 H 5.199068 3.496014 4.751679 11.357903 2.709197 40 H 7.576660 5.867245 5.274362 15.005375 4.724256 41 H 7.518832 5.168708 5.456821 13.820763 4.711593 42 H 6.403154 3.227062 2.154185 12.973356 3.908266 43 H 3.358842 7.255800 8.682589 7.738166 5.766173 44 H 7.142395 2.102567 2.149676 12.020237 4.873404 45 H 4.093870 8.330772 10.071767 5.636194 7.082070 46 H 2.452310 5.728266 7.917482 5.653417 4.738598 47 H 5.836970 9.733185 11.646046 3.491064 8.862116 48 H 4.845920 7.644751 9.863924 3.491079 7.148807 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404092 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740726 4.792098 2.440266 4.674958 6.151929 21 C 4.803777 2.523864 3.402080 5.991572 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527745 6.982612 5.318034 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153969 6.680276 8.288283 6.583085 4.722117 27 C 5.200665 5.763237 6.971325 5.365762 4.115780 28 C 7.344227 7.807092 9.382641 7.655736 5.970268 29 C 6.562276 7.035396 8.236765 6.632463 5.501297 30 C 7.522330 7.964609 9.362877 7.679860 6.298507 31 C 8.895492 9.287339 10.656650 8.982934 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623911 5.704604 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711552 6.238407 5.568328 43 H 4.949659 5.364124 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798540 7.183225 6.978361 45 H 6.339653 6.867098 8.570007 6.883407 4.849155 46 H 4.546966 5.148523 6.111438 4.615937 3.709011 47 H 8.285559 8.718978 10.374760 8.627714 6.868255 48 H 7.027568 7.463045 8.476441 6.967861 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090429 6.840404 4.147329 4.709929 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880925 7.709734 1.467738 9.232391 9.085561 25 C 4.602939 4.080652 7.279572 5.198217 4.728672 26 C 9.106651 9.076556 2.508199 10.473418 10.449418 27 C 8.053497 7.460822 2.478564 9.350570 8.835531 28 C 10.293007 10.057126 3.777475 11.649528 11.440028 29 C 9.369792 8.619521 3.758545 10.646599 9.979894 30 C 10.414193 9.856198 4.267154 11.731564 11.230806 31 C 11.753783 11.065043 5.695680 13.054219 12.426722 32 H 2.755102 3.857033 4.315346 3.989173 4.830323 33 H 4.123341 4.468693 3.612852 5.446800 5.718615 34 H 2.909151 4.161201 4.713768 4.189098 5.155995 35 H 4.550838 3.809537 4.075211 5.572525 4.968488 36 H 3.362115 2.986567 5.339829 4.148934 3.837229 37 H 4.552748 4.616869 4.323524 5.521843 5.572830 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591099 7.109987 3.980712 5.090008 43 H 7.567353 8.279024 2.219692 8.921959 9.548456 44 H 5.483705 4.605619 7.994941 5.958422 5.139996 45 H 9.245808 9.484216 2.740927 10.618047 10.833724 46 H 7.274670 6.488064 2.666037 8.525539 7.850908 47 H 11.234360 11.094290 4.655296 12.600711 12.476570 48 H 9.697093 8.688951 4.628185 10.915321 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860319 2.536345 9.745383 0.000000 25 C 2.089828 7.649761 5.229723 8.000344 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169637 27 C 7.983341 3.768201 9.669932 1.403621 7.768687 28 C 10.003543 4.411548 12.148268 2.425143 10.004871 29 C 9.139217 4.951284 10.892462 2.426007 8.733182 30 C 10.088759 5.212542 12.075891 2.799651 9.809031 31 C 11.324114 6.617392 13.335237 4.228203 10.894907 32 H 4.797867 4.233764 4.857158 5.688928 5.924618 33 H 3.247278 3.775301 6.101355 4.631399 3.889952 34 H 2.645771 4.497636 5.139727 5.981866 4.132603 35 H 6.304823 4.871556 5.719305 4.864147 6.452134 36 H 5.961839 5.803183 4.322917 6.375284 6.415502 37 H 6.876192 4.697750 5.948897 5.370380 7.496883 38 H 3.671092 5.579697 5.075965 5.536589 3.129198 39 H 4.554378 7.206547 3.375023 7.309999 4.103265 40 H 4.637722 8.530784 2.164090 9.965475 5.932831 41 H 5.519937 9.390085 2.146725 9.746123 5.204037 42 H 1.080769 6.922610 4.803416 8.247900 3.149725 43 H 7.584461 1.081201 9.808004 2.945852 8.443432 44 H 3.135173 8.478638 5.778305 8.578921 1.081216 45 H 9.135438 2.738615 11.322612 2.164559 9.573075 46 H 7.325323 4.029017 8.748697 2.148149 7.001461 47 H 10.886393 5.076619 13.148527 3.409852 10.947183 48 H 9.441559 5.892847 11.027415 3.411071 8.806693 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731909 4.911322 6.825850 6.150579 7.008411 34 H 7.024886 6.428282 8.244724 7.741156 8.563316 35 H 6.187821 4.660821 7.125690 5.841458 6.979787 36 H 7.661149 6.340351 8.715525 7.574387 8.680366 37 H 6.510386 5.573755 7.606905 6.818019 7.743753 38 H 6.874906 5.163958 7.722068 6.239985 7.448568 39 H 8.704083 6.881619 9.575453 7.946372 9.241526 40 H 11.150007 10.190686 12.375515 11.514760 12.545690 41 H 11.133075 9.363957 12.047909 10.426412 11.729340 42 H 9.279413 8.531300 10.408398 9.745119 10.622681 43 H 2.927560 4.311153 4.259440 5.312246 5.292625 44 H 9.750888 8.196908 10.477837 9.042917 10.156033 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323289 3.300969 0.000000 34 H 9.926268 2.578025 1.778472 0.000000 35 H 8.219041 3.061663 4.289578 4.727718 0.000000 36 H 9.955274 2.501188 4.743114 4.520028 1.775663 37 H 9.049611 2.483865 4.905996 4.855765 1.774300 38 H 8.613764 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621278 3.491031 40 H 13.895338 4.521078 6.125989 4.662507 6.452577 41 H 12.859452 5.808585 6.569947 6.159442 5.525946 42 H 11.905857 4.726935 3.641034 2.544233 6.711960 43 H 6.626647 5.172323 4.590770 5.263124 5.934276 44 H 11.147587 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842650 5.943526 7.047765 6.647668 46 H 4.597639 5.563055 4.413180 5.916050 3.817478 47 H 2.673705 8.957235 7.720737 9.090646 8.141813 48 H 2.673388 8.041604 6.637265 8.267329 6.066395 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672331 2.394604 0.000000 40 H 4.961060 6.180683 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195799 7.016108 4.496697 5.224837 4.234368 43 H 6.849192 5.674893 6.556672 8.261246 9.376092 44 H 7.091687 8.242646 3.647940 4.459923 6.724304 45 H 7.970162 6.712367 7.409587 9.223242 11.207164 46 H 5.513680 4.974361 4.243049 5.854096 9.416331 47 H 9.700434 8.515539 8.757589 10.637843 13.290394 48 H 7.821881 7.237578 6.324931 7.910479 11.840014 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409182 4.166874 9.274830 0.000000 45 H 11.589704 9.337873 2.281222 10.236690 0.000000 46 H 8.334679 7.935906 4.777597 7.401166 4.298879 47 H 13.105063 11.246662 4.716158 11.429309 2.459446 48 H 10.351900 10.136544 6.332089 8.996109 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697344742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154759217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001737 -0.000001459 2 9 0.000000843 -0.000001203 0.000001027 3 9 -0.000000667 0.000000884 0.000002700 4 8 -0.000000580 0.000000767 0.000000529 5 7 0.000000362 -0.000000582 0.000002339 6 7 0.000000157 -0.000000149 -0.000001426 7 7 -0.000000181 0.000000205 0.000002653 8 7 0.000000279 -0.000000428 0.000004045 9 7 -0.000000765 0.000001252 -0.000003427 10 6 0.000000008 0.000000012 0.000000629 11 6 0.000000179 -0.000000189 -0.000000585 12 6 0.000000495 -0.000000722 0.000001192 13 6 -0.000000182 0.000000275 0.000001120 14 6 -0.000000366 0.000000549 -0.000001282 15 6 0.000000433 -0.000000635 -0.000001064 16 6 0.000000210 -0.000000381 0.000001393 17 6 -0.000000851 0.000001116 0.000001468 18 6 0.000000495 -0.000000710 -0.000001867 19 6 0.000000094 -0.000000173 0.000001859 20 6 -0.000000995 0.000001329 0.000002031 21 6 0.000000617 -0.000000922 0.000003175 22 6 0.000001159 -0.000001570 -0.000001877 23 6 -0.000000519 0.000000696 0.000002154 24 6 0.000000263 -0.000000291 -0.000002204 25 6 -0.000000248 0.000000188 0.000003751 26 6 0.000000635 -0.000000764 -0.000002801 27 6 -0.000000373 0.000000599 -0.000001946 28 6 0.000000331 -0.000000344 -0.000003208 29 6 -0.000000551 0.000000977 -0.000002158 30 6 -0.000000231 0.000000531 -0.000002871 31 6 -0.000000825 0.000000823 -0.000003028 32 1 0.000000533 -0.000000736 -0.000000579 33 1 0.000000557 -0.000000804 0.000000886 34 1 0.000000941 -0.000001360 0.000001103 35 1 -0.000000745 0.000001069 -0.000001309 36 1 -0.000000586 0.000000840 -0.000000892 37 1 -0.000000220 0.000000356 -0.000002080 38 1 -0.000000592 0.000000820 0.000001308 39 1 -0.000001158 0.000001608 0.000001349 40 1 0.000000454 -0.000000683 0.000002002 41 1 -0.000001464 0.000002000 0.000002284 42 1 0.000001021 -0.000001517 0.000003108 43 1 0.000001553 -0.000002107 -0.000002222 44 1 -0.000000578 0.000000713 0.000004234 45 1 0.000001062 -0.000001451 -0.000003048 46 1 -0.000000655 0.000000946 -0.000001436 47 1 0.000000565 -0.000000751 -0.000003595 48 1 -0.000001157 0.000001653 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001464 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 0.000000023 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= 6.87D-11 DEPred=-6.64D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00261 0.00331 0.00368 0.00640 Eigenvalues --- 0.00695 0.01016 0.01224 0.01473 0.01539 Eigenvalues --- 0.01824 0.01906 0.01926 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02164 0.02171 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02268 0.02274 0.02443 Eigenvalues --- 0.02481 0.02511 0.02739 0.03083 0.04060 Eigenvalues --- 0.04908 0.05135 0.05419 0.05623 0.05658 Eigenvalues --- 0.05681 0.05944 0.06246 0.06701 0.06936 Eigenvalues --- 0.07880 0.08507 0.08750 0.09194 0.12566 Eigenvalues --- 0.13980 0.14879 0.15576 0.15969 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16068 0.16113 0.16217 0.16360 0.17287 Eigenvalues --- 0.17849 0.20338 0.20804 0.21747 0.22019 Eigenvalues --- 0.22501 0.22766 0.23132 0.23951 0.24211 Eigenvalues --- 0.24533 0.24715 0.24955 0.25005 0.25216 Eigenvalues --- 0.25348 0.25847 0.26040 0.26463 0.27416 Eigenvalues --- 0.28141 0.28722 0.30845 0.32078 0.32141 Eigenvalues --- 0.33067 0.33716 0.34266 0.34451 0.34453 Eigenvalues --- 0.34586 0.34678 0.34910 0.35215 0.35340 Eigenvalues --- 0.35368 0.35390 0.35467 0.35553 0.35574 Eigenvalues --- 0.35701 0.35918 0.35972 0.36196 0.36285 Eigenvalues --- 0.37498 0.40908 0.41752 0.42350 0.42590 Eigenvalues --- 0.43364 0.44570 0.45101 0.45654 0.45985 Eigenvalues --- 0.46557 0.46613 0.47190 0.47446 0.47740 Eigenvalues --- 0.48961 0.49322 0.49749 0.50016 0.52307 Eigenvalues --- 0.53095 0.53828 0.55305 0.56536 0.61267 Eigenvalues --- 0.63163 0.66905 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.00036432D-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= 1.38574873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 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1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000035 0.000004 NO Predicted change in Energy=-8.213528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627171 2 9 0 -3.562654 -1.018483 1.751316 3 9 0 -6.953600 -0.906291 -1.480967 4 8 0 -0.769911 0.275774 -1.203432 5 7 0 -2.139022 1.986199 0.764110 6 7 0 1.556385 -1.068334 0.257609 7 7 0 -1.855433 2.696731 -0.349211 8 7 0 -3.726624 3.486169 0.631549 9 7 0 8.613787 0.927623 -1.746011 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305178 12 6 0 -1.382050 0.793754 1.068236 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802270 -2.536166 -0.888732 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417778 -0.208033 -1.772167 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752322 -0.367972 -2.134241 21 6 0 -3.261170 2.458894 1.325350 22 6 0 2.411946 -1.233518 2.402316 23 6 0 -5.660326 -0.748645 -1.156123 24 6 0 3.943135 -0.572107 0.491548 25 6 0 -2.836309 3.584683 -0.383296 26 6 0 5.139643 -0.645012 1.221749 27 6 0 3.983031 -0.109336 -0.832992 28 6 0 6.342569 -0.258836 0.652473 29 6 0 5.180571 0.277999 -1.414123 30 6 0 6.367989 0.206205 -0.671362 31 6 0 7.605730 0.603635 -1.263652 32 1 0 -1.530985 -2.008817 1.069289 33 1 0 -0.331572 1.063809 1.198856 34 1 0 -1.765719 0.383490 2.000947 35 1 0 -0.133835 -2.135186 -1.652068 36 1 0 -1.794029 -2.674820 -1.327207 37 1 0 -0.424431 -3.511173 -0.570239 38 1 0 -0.985529 1.225408 -1.277894 39 1 0 -2.686381 0.083473 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088753 -0.202520 -3.151989 42 1 0 -3.687297 2.036030 2.224052 43 1 0 3.095248 -1.209155 3.239872 44 1 0 -2.900748 4.328119 -1.165715 45 1 0 5.137261 -1.017362 2.241154 46 1 0 3.057595 -0.056021 -1.396313 47 1 0 7.264186 -0.319569 1.222256 48 1 0 5.204243 0.637754 -2.437830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998356 3.468345 6.048721 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821073 7 N 5.869774 4.596698 6.344599 2.787308 1.350838 8 N 7.094596 4.644637 5.845494 4.734548 2.188142 9 N 9.345220 12.817345 15.677277 9.421947 11.092528 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593745 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391095 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983026 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516318 5.730089 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975729 7.623853 11.078868 5.079829 6.603927 25 C 7.016572 5.125747 6.190784 3.986415 2.087559 26 C 4.702747 8.726390 12.394331 6.453850 7.753171 27 C 4.966849 8.027612 10.984758 4.782886 6.664948 28 C 6.077123 9.994897 13.481798 7.370045 8.774396 29 C 6.285554 9.388549 12.192010 5.954212 7.825541 30 C 6.759501 10.294993 13.392454 7.158041 8.808983 31 C 8.184046 11.681357 14.639030 8.382272 10.049054 32 H 2.797423 2.360847 6.092956 3.311170 4.052529 33 H 3.241538 3.883432 7.410398 2.565955 2.075255 34 H 3.293393 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958512 6.931713 2.533495 5.181168 36 H 4.822396 3.917753 5.456419 3.125722 5.120324 37 H 3.893447 4.631583 7.088363 3.855030 5.911126 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044372 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780846 3.093391 5.749187 4.832938 2.128630 43 H 2.449393 6.824941 11.106637 6.073502 6.613416 44 H 7.958247 6.126446 6.627521 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959314 8.009202 46 H 4.893370 7.393348 10.047594 3.846699 5.986895 47 H 6.780743 10.862267 14.484374 8.413389 9.692615 48 H 7.109458 9.856497 12.292794 6.111078 8.123685 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709126 12.825159 0.000000 10 C 3.191220 2.945105 4.383108 10.308133 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571959 2.419622 3.596779 10.385310 1.549793 13 C 4.631441 3.311422 4.125871 11.733493 1.531781 14 C 3.005309 5.365020 6.865247 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529194 16 C 5.501119 4.152308 4.297948 12.858973 2.570162 17 C 5.440810 3.592127 4.418186 12.085072 2.544934 18 C 1.375826 5.982590 7.793713 6.859202 4.382408 19 C 6.832234 5.042155 4.744892 14.146688 3.860733 20 C 6.783159 4.579378 4.853458 13.434365 3.840038 21 C 6.065497 2.199277 1.324123 12.360933 3.507294 22 C 2.314959 6.420926 7.943117 7.768010 4.753078 23 C 7.360826 5.196049 4.986845 14.384302 4.326838 24 C 2.448989 6.709364 8.678388 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833075 4.039379 26 C 3.734769 7.909883 9.799270 4.832232 6.781740 27 C 2.828020 6.495824 8.631995 4.832472 5.530510 28 C 4.870191 8.771887 10.743098 3.509821 7.876742 29 C 4.212129 7.515961 9.685828 3.509862 6.824096 30 C 5.063493 8.598324 10.693781 2.592089 7.897763 31 C 6.457886 9.732978 11.845803 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930004 2.141519 33 H 2.999394 2.717554 4.209044 9.418611 2.165580 34 H 4.022860 3.298845 3.917527 11.048526 2.202772 35 H 2.764396 5.292330 7.051431 9.268793 2.819095 36 H 4.039519 5.460201 6.747550 11.021598 2.763156 37 H 3.252141 6.374535 7.830171 10.137787 3.497060 38 H 3.752379 1.945245 4.033685 9.615336 1.929747 39 H 5.199069 3.496016 4.751683 11.357903 2.709196 40 H 7.576656 5.867247 5.274368 15.005365 4.724257 41 H 7.518833 5.168711 5.456829 13.820767 4.711593 42 H 6.403138 3.227062 2.154185 12.973305 3.908268 43 H 3.358842 7.255806 8.682590 7.738160 5.766176 44 H 7.142380 2.102567 2.149676 12.020176 4.873405 45 H 4.093864 8.330802 10.071796 5.636195 7.082077 46 H 2.452319 5.728168 7.917384 5.653416 4.738567 47 H 5.836967 9.733193 11.646051 3.491063 8.862118 48 H 4.845925 7.644654 9.863820 3.491079 7.148781 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635335 1.395886 3.611308 4.890577 18 C 3.665178 4.404080 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401063 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527725 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135883 26 C 6.153966 6.680276 8.288284 6.583078 4.722115 27 C 5.200669 5.763188 6.971312 5.365791 4.115782 28 C 7.344226 7.807083 9.382640 7.655734 5.970266 29 C 6.562280 7.035347 8.236752 6.632492 5.501299 30 C 7.522331 7.964579 9.362869 7.679873 6.298507 31 C 8.895493 9.287305 10.656642 8.982949 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076977 35 H 2.163971 4.187695 3.522251 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969449 2.862398 3.711555 6.238412 5.568324 43 H 4.949660 5.364126 7.153278 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978360 45 H 6.339646 6.867117 8.570012 6.883384 4.849150 46 H 4.546973 5.148453 6.111419 4.615984 3.709015 47 H 8.285555 8.718980 10.374761 8.627705 6.868253 48 H 7.027574 7.462981 8.476423 6.967902 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439889 4.090433 6.840390 4.147333 4.709934 22 C 6.648541 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080657 7.279560 5.198222 4.728678 26 C 9.106649 9.076560 2.508199 10.473416 10.449420 27 C 8.053483 7.460816 2.478564 9.350559 8.835527 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369778 8.619515 3.758544 10.646589 9.979891 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695679 13.054211 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612837 5.446800 5.718616 34 H 2.909149 4.161200 4.713755 4.189097 5.155994 35 H 4.550844 3.809544 4.075213 5.572533 4.968496 36 H 3.362123 2.986568 5.339831 4.148943 3.837232 37 H 4.552751 4.616870 4.323531 5.521847 5.572832 38 H 3.982395 2.866164 4.858446 5.029615 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591103 7.109972 3.980716 5.090012 43 H 7.567350 8.279027 2.219691 8.921955 9.548457 44 H 5.483709 4.605625 7.994930 5.958427 5.140004 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274651 6.488053 2.666037 8.525525 7.850901 47 H 11.234359 11.094295 4.655296 12.600710 12.476574 48 H 9.697074 8.688942 4.628184 10.915307 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860293 2.536344 9.745381 0.000000 25 C 2.089828 7.649763 5.229729 8.000320 0.000000 26 C 8.956485 3.029918 11.059129 1.403616 9.169640 27 C 7.983277 3.768197 9.669926 1.403621 7.768617 28 C 10.003531 4.411548 12.148268 2.425143 10.004862 29 C 9.139148 4.951280 10.892457 2.426007 8.733106 30 C 10.088715 5.212540 12.075888 2.799650 9.808985 31 C 11.324065 6.617390 13.335234 4.228202 10.894855 32 H 4.797869 4.233764 4.857154 5.688929 5.924620 33 H 3.247277 3.775304 6.101355 4.631374 3.889951 34 H 2.645771 4.497633 5.139726 5.981845 4.132604 35 H 6.304825 4.871554 5.719314 4.864154 6.452135 36 H 5.961844 5.803181 4.322924 6.375290 6.415504 37 H 6.876194 4.697747 5.948900 5.370394 7.496884 38 H 3.671092 5.579704 5.075967 5.536580 3.129197 39 H 4.554381 7.206553 3.375023 7.310001 4.103270 40 H 4.637726 8.530779 2.164090 9.965468 5.932835 41 H 5.519941 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922607 4.803420 8.247875 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443436 44 H 3.135173 8.478642 5.778312 8.578897 1.081216 45 H 9.135464 2.738620 11.322614 2.164558 9.573107 46 H 7.325233 4.029013 8.748689 2.148149 7.001359 47 H 10.886396 5.076621 13.148529 3.409852 10.947191 48 H 9.441467 5.892842 11.027407 3.411071 8.806587 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731909 4.911260 6.825840 6.150519 7.008375 34 H 7.024883 6.428236 8.244714 7.741110 8.563286 35 H 6.187812 4.660853 7.125687 5.841489 6.979800 36 H 7.661142 6.340377 8.715523 7.574413 8.680378 37 H 6.510377 5.573801 7.606905 6.818065 7.743777 38 H 6.874912 5.163920 7.722067 6.239947 7.448549 39 H 8.704088 6.881616 9.575458 7.946368 9.241526 40 H 11.150003 10.190674 12.375510 11.514748 12.545681 41 H 11.133080 9.363958 12.047914 10.426413 11.729343 42 H 9.279410 8.531239 10.408385 9.745054 10.622638 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750892 8.196837 10.477828 9.042837 10.155986 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323249 3.300971 0.000000 34 H 9.926235 2.578027 1.778472 0.000000 35 H 8.219056 3.061663 4.289573 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855765 1.774300 38 H 8.613741 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621277 3.491036 40 H 13.895328 4.521076 6.125988 4.662506 6.452584 41 H 12.859456 5.808581 6.569948 6.159441 5.525954 42 H 11.905809 4.726939 3.641034 2.544234 6.711962 43 H 6.626642 5.172323 4.590774 5.263122 5.934273 44 H 11.147532 6.857714 4.779914 5.184219 7.047457 45 H 4.583082 6.842642 5.943550 7.047781 6.647644 46 H 4.597639 5.563063 4.413091 5.915987 3.817534 47 H 2.673705 8.957231 7.720740 9.090646 8.141801 48 H 2.673387 8.041611 6.637187 8.267270 6.066440 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394607 0.000000 40 H 4.961069 6.180687 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731560 2.501089 4.303193 42 H 6.195806 7.016111 4.496697 5.224839 4.234372 43 H 6.849191 5.674889 6.556680 8.261251 9.376086 44 H 7.091689 8.242647 3.647940 4.459928 6.724310 45 H 7.970141 6.712335 7.409607 9.223250 11.207162 46 H 5.513722 4.974432 4.242986 5.854086 9.416316 47 H 9.700424 8.515527 8.757597 10.637850 13.290391 48 H 7.821919 7.237641 6.324876 7.910471 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432981 7.587229 0.000000 44 H 5.409190 4.166874 9.274835 0.000000 45 H 11.589708 9.337897 2.281236 10.236724 0.000000 46 H 8.334677 7.935823 4.777588 7.401061 4.298879 47 H 13.105069 11.246663 4.716162 11.429318 2.459447 48 H 10.351900 10.136458 6.332079 8.995996 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702629894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160044395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 5.61D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001266 -0.000001736 -0.000001352 2 9 0.000000844 -0.000001211 0.000001047 3 9 -0.000000609 0.000000889 0.000002709 4 8 -0.000000530 0.000000739 0.000000671 5 7 0.000000416 -0.000000567 0.000002335 6 7 0.000000127 -0.000000173 -0.000001400 7 7 -0.000000190 0.000000197 0.000002701 8 7 0.000000249 -0.000000548 0.000004121 9 7 -0.000000819 0.000001229 -0.000003410 10 6 -0.000000029 0.000000087 0.000000503 11 6 0.000000147 -0.000000256 -0.000000628 12 6 0.000000484 -0.000000697 0.000001220 13 6 -0.000000239 0.000000237 0.000001175 14 6 -0.000000384 0.000000560 -0.000001299 15 6 0.000000469 -0.000000599 -0.000001144 16 6 0.000000200 -0.000000356 0.000001262 17 6 -0.000000810 0.000001114 0.000001509 18 6 0.000000501 -0.000000704 -0.000001849 19 6 0.000000211 -0.000000182 0.000001958 20 6 -0.000000939 0.000001355 0.000002006 21 6 0.000000529 -0.000000857 0.000003144 22 6 0.000001160 -0.000001558 -0.000001942 23 6 -0.000000665 0.000000669 0.000002131 24 6 0.000000252 -0.000000300 -0.000002162 25 6 -0.000000197 0.000000236 0.000003697 26 6 0.000000600 -0.000000748 -0.000002766 27 6 -0.000000369 0.000000580 -0.000002019 28 6 0.000000310 -0.000000401 -0.000003018 29 6 -0.000000741 0.000000952 -0.000002240 30 6 -0.000000310 0.000000510 -0.000002856 31 6 -0.000000528 0.000000910 -0.000003143 32 1 0.000000558 -0.000000746 -0.000000592 33 1 0.000000560 -0.000000819 0.000000886 34 1 0.000000952 -0.000001341 0.000001102 35 1 -0.000000739 0.000001068 -0.000001315 36 1 -0.000000571 0.000000847 -0.000000876 37 1 -0.000000223 0.000000365 -0.000002076 38 1 -0.000000625 0.000000811 0.000001279 39 1 -0.000001178 0.000001615 0.000001342 40 1 0.000000432 -0.000000690 0.000001990 41 1 -0.000001478 0.000002006 0.000002267 42 1 0.000001055 -0.000001513 0.000003082 43 1 0.000001529 -0.000002128 -0.000002210 44 1 -0.000000582 0.000000720 0.000004240 45 1 0.000001080 -0.000001401 -0.000003066 46 1 -0.000000632 0.000000923 -0.000001426 47 1 0.000000595 -0.000000727 -0.000003579 48 1 -0.000001137 0.000001639 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 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= 2.27D-12 DEPred=-8.21D-12 R=-2.77D-01 Trust test=-2.77D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00226 0.00351 0.00370 0.00649 Eigenvalues --- 0.00693 0.01022 0.01260 0.01469 0.01539 Eigenvalues --- 0.01823 0.01909 0.01929 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02276 0.02444 Eigenvalues --- 0.02482 0.02511 0.02738 0.03078 0.04066 Eigenvalues --- 0.04905 0.05147 0.05436 0.05628 0.05659 Eigenvalues --- 0.05681 0.05946 0.06248 0.06706 0.06932 Eigenvalues --- 0.07876 0.08532 0.08760 0.09204 0.12621 Eigenvalues --- 0.14373 0.14903 0.15613 0.15973 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16071 0.16117 0.16244 0.16360 0.17287 Eigenvalues --- 0.17873 0.20320 0.20862 0.21763 0.22039 Eigenvalues --- 0.22530 0.22774 0.23190 0.23976 0.24219 Eigenvalues --- 0.24559 0.24723 0.24960 0.25003 0.25214 Eigenvalues --- 0.25365 0.25872 0.26054 0.26493 0.27427 Eigenvalues --- 0.28128 0.28717 0.30848 0.32096 0.32289 Eigenvalues --- 0.33093 0.33730 0.34269 0.34452 0.34463 Eigenvalues --- 0.34590 0.34693 0.34902 0.35259 0.35341 Eigenvalues --- 0.35372 0.35401 0.35469 0.35553 0.35591 Eigenvalues --- 0.35699 0.35925 0.35980 0.36200 0.36323 Eigenvalues --- 0.37535 0.41201 0.41854 0.42352 0.42540 Eigenvalues --- 0.43375 0.44661 0.45143 0.45678 0.46078 Eigenvalues --- 0.46563 0.46788 0.47279 0.47459 0.47785 Eigenvalues --- 0.49174 0.49418 0.49801 0.50119 0.52322 Eigenvalues --- 0.53150 0.53863 0.55503 0.56601 0.61347 Eigenvalues --- 0.63176 0.67071 1.26495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.05903989D-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: 0.39001 0.60999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 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1.98367 0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 0.00000 2.10860 A73 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0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 -0.00000 0.00000 0.00000 0.00000 1.20570 D48 -3.05718 -0.00000 -0.00000 0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 -0.00000 0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 -0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 -0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 -0.00000 0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 -0.00000 0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 -0.00000 0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 -0.00000 0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 -0.00000 0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 -0.00000 0.00000 -0.00000 3.13102 D59 1.03876 0.00000 -0.00000 0.00000 -0.00000 1.03876 D60 -3.12178 -0.00000 -0.00000 0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 -0.00000 0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 -0.00000 0.00000 -0.00000 -1.02942 D63 1.87913 -0.00000 -0.00001 0.00000 -0.00001 1.87912 D64 -1.25138 -0.00000 -0.00001 0.00000 -0.00001 -1.25139 D65 -2.23767 -0.00000 -0.00001 0.00000 -0.00001 -2.23767 D66 0.91501 -0.00000 -0.00001 0.00000 -0.00001 0.91500 D67 -0.15533 -0.00000 -0.00001 0.00000 -0.00001 -0.15534 D68 2.99735 -0.00000 -0.00001 0.00000 -0.00001 2.99734 D69 -0.00737 -0.00000 0.00000 -0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 -0.00000 0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 -0.00000 0.00000 -0.00446 D73 -3.12840 0.00000 -0.00000 0.00000 0.00000 -3.12840 D74 0.01976 -0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 0.00000 -0.00000 0.00000 0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 -0.00000 0.00000 -0.00000 3.13663 D78 -0.00260 -0.00000 -0.00000 0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 0.00000 -0.00000 0.00292 D80 -3.13630 -0.00000 -0.00000 0.00000 -0.00000 -3.13630 D81 0.00083 -0.00000 -0.00000 0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96779 -0.00000 -0.00002 -0.00000 -0.00003 -2.96782 D90 0.17583 -0.00000 -0.00003 -0.00000 -0.00003 0.17581 D91 0.18835 -0.00000 -0.00003 -0.00000 -0.00003 0.18832 D92 -2.95121 -0.00000 -0.00003 -0.00000 -0.00003 -2.95124 D93 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D94 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.324022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627170 2 9 0 -3.562656 -1.018493 1.751310 3 9 0 -6.953595 -0.906293 -1.480980 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139032 1.986198 0.764124 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349194 8 7 0 -3.726641 3.486161 0.631566 9 7 0 8.613795 0.927596 -1.746022 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803631 0.467657 17 6 0 -3.417775 -0.208024 -1.772168 18 6 0 2.655988 -0.964108 1.077920 19 6 0 -5.274483 -0.974167 0.158688 20 6 0 -4.752317 -0.367965 -2.134246 21 6 0 -3.261184 2.458885 1.325364 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748646 -1.156133 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836324 3.584684 -0.383277 26 6 0 5.139641 -0.644982 1.221758 27 6 0 3.983041 -0.109373 -0.833006 28 6 0 6.342569 -0.258813 0.652479 29 6 0 5.180582 0.277955 -1.414140 30 6 0 6.367995 0.206191 -0.671368 31 6 0 7.605737 0.603614 -1.263661 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765726 0.383485 2.000954 35 1 0 -0.133832 -2.135171 -1.652073 36 1 0 -1.794024 -2.674809 -1.327214 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686377 0.083488 -2.517742 40 1 0 -5.988707 -1.269854 0.918425 41 1 0 -5.088746 -0.202508 -3.151994 42 1 0 -3.687310 2.036016 2.224062 43 1 0 3.095248 -1.209148 3.239873 44 1 0 -2.900765 4.328123 -1.165692 45 1 0 5.137256 -1.017301 2.241174 46 1 0 3.057608 -0.056080 -1.396335 47 1 0 7.264182 -0.319522 1.222271 48 1 0 5.204257 0.637682 -2.437856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998349 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869767 4.596697 6.344596 2.787308 1.350838 8 N 7.094589 4.644634 5.845489 4.734548 2.188142 9 N 9.345221 12.817354 15.677277 9.421952 11.092554 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516315 5.730086 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753168 27 C 4.966851 8.027623 10.984760 4.782896 6.664984 28 C 6.077123 9.994900 13.481797 7.370043 8.774399 29 C 6.285555 9.388560 12.192012 5.954222 7.825577 30 C 6.759502 10.295001 13.392455 7.158045 8.809004 31 C 8.184047 11.681365 14.639030 8.382277 10.049078 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533496 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893453 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780840 3.093389 5.749185 4.832937 2.128630 43 H 2.449392 6.824944 11.106638 6.073497 6.613414 44 H 7.958240 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959306 8.009185 46 H 4.893371 7.393362 10.047597 3.846718 5.986948 47 H 6.780742 10.862269 14.484373 8.413384 9.692609 48 H 7.109459 9.856511 12.292797 6.111094 8.123735 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825192 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385329 1.549793 13 C 4.631443 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069493 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592125 4.418183 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042152 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360962 3.507293 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360826 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833107 4.039379 26 C 3.734771 7.909879 9.799267 4.832232 6.781739 27 C 2.828018 6.495862 8.632035 4.832472 5.530521 28 C 4.870192 8.771889 10.743103 3.509821 7.876743 29 C 4.212127 7.516001 9.685872 3.509862 6.824107 30 C 5.063493 8.598346 10.693807 2.592089 7.897769 31 C 6.457886 9.733004 11.845833 1.163537 9.214003 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999405 2.717555 4.209044 9.418634 2.165580 34 H 4.022868 3.298845 3.917526 11.048544 2.202772 35 H 2.764393 5.292331 7.051430 9.268783 2.819095 36 H 4.039516 5.460201 6.747547 11.021588 2.763156 37 H 3.252136 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496015 4.751682 11.357903 2.709196 40 H 7.576658 5.867244 5.274363 15.005370 4.724257 41 H 7.518833 5.168709 5.456825 13.820764 4.711593 42 H 6.403146 3.227062 2.154185 12.973332 3.908267 43 H 3.358843 7.255804 8.682590 7.738164 5.766175 44 H 7.142389 2.102567 2.149676 12.020210 4.873404 45 H 4.093868 8.330782 10.071776 5.636194 7.082072 46 H 2.452313 5.728227 7.917442 5.653417 4.738585 47 H 5.836969 9.733186 11.646045 3.491063 8.862116 48 H 4.845922 7.644711 9.863880 3.491079 7.148796 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527736 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583083 4.722117 27 C 5.200666 5.763216 6.971319 5.365774 4.115781 28 C 7.344227 7.807086 9.382640 7.655736 5.970267 29 C 6.562277 7.035375 8.236759 6.632475 5.501298 30 C 7.522331 7.964595 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982940 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745430 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007018 42 H 4.969448 2.862397 3.711554 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867104 8.570008 6.883399 4.849154 46 H 4.546968 5.148494 6.111430 4.615955 3.709012 47 H 8.285558 8.718977 10.374760 8.627711 6.868254 48 H 7.027570 7.463018 8.476433 6.967878 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840397 4.147330 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602939 4.080654 7.279567 5.198217 4.728674 26 C 9.106650 9.076557 2.508199 10.473417 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369786 8.619518 3.758545 10.646595 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155995 35 H 4.550841 3.809540 4.075211 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591102 7.109980 3.980714 5.090011 43 H 7.567351 8.279026 2.219692 8.921957 9.548457 44 H 5.483705 4.605621 7.994936 5.958422 5.139999 45 H 9.245808 9.484218 2.740926 10.618047 10.833725 46 H 7.274662 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697085 8.688947 4.628184 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000333 0.000000 26 C 8.956483 3.029917 11.059129 1.403617 9.169636 27 C 7.983314 3.768199 9.669929 1.403621 7.768658 28 C 10.003536 4.411548 12.148268 2.425143 10.004865 29 C 9.139187 4.951283 10.892460 2.426007 8.733150 30 C 10.088739 5.212541 12.075890 2.799651 9.809011 31 C 11.324092 6.617391 13.335235 4.228203 10.894884 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932831 41 H 5.519939 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922608 4.803419 8.247888 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778307 8.578910 1.081216 45 H 9.135446 2.738617 11.322613 2.164558 9.573086 46 H 7.325287 4.029016 8.748694 2.148149 7.001420 47 H 10.886391 5.076620 13.148527 3.409852 10.947184 48 H 9.441520 5.892845 11.027412 3.411071 8.806649 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731907 4.911295 6.825843 6.150553 7.008394 34 H 7.024883 6.428262 8.244718 7.741136 8.563302 35 H 6.187817 4.660833 7.125689 5.841471 6.979792 36 H 7.661147 6.340361 8.715524 7.574397 8.680371 37 H 6.510384 5.573774 7.606907 6.818039 7.743764 38 H 6.874908 5.163943 7.722066 6.239969 7.448560 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545686 41 H 11.133077 9.363957 12.047911 10.426413 11.729341 42 H 9.279409 8.531274 10.408390 9.745091 10.622661 43 H 2.927561 4.311151 4.259441 5.312243 5.292623 44 H 9.750888 8.196879 10.477831 9.042884 10.156012 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323270 3.300970 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662507 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525950 42 H 11.905835 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263123 5.934274 44 H 11.147562 6.857713 4.779915 5.184219 7.047457 45 H 4.583081 6.842647 5.943533 7.047770 6.647659 46 H 4.597639 5.563058 4.413143 5.916023 3.817499 47 H 2.673705 8.957234 7.720736 9.090644 8.141809 48 H 2.673388 8.041607 6.637232 8.267304 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224839 4.234370 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970155 6.712356 7.409594 9.223245 11.207163 46 H 5.513696 4.974390 4.243024 5.854092 9.416325 47 H 9.700430 8.515537 8.757591 10.637845 13.290392 48 H 7.821896 7.237604 6.324909 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589705 9.337879 2.281227 10.236702 0.000000 46 H 8.334678 7.935871 4.777594 7.401124 4.298879 47 H 13.105065 11.246659 4.716160 11.429310 2.459446 48 H 10.351900 10.136508 6.332085 8.996063 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699969859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157384339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2225 2154. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001245 -0.000001735 -0.000001423 2 9 0.000000846 -0.000001208 0.000001029 3 9 -0.000000647 0.000000887 0.000002701 4 8 -0.000000564 0.000000773 0.000000570 5 7 0.000000484 -0.000000515 0.000002173 6 7 0.000000168 -0.000000163 -0.000001375 7 7 -0.000000293 0.000000212 0.000002747 8 7 0.000000209 -0.000000355 0.000004005 9 7 -0.000000836 0.000001229 -0.000003391 10 6 0.000000005 0.000000058 0.000000595 11 6 0.000000211 -0.000000229 -0.000000591 12 6 0.000000488 -0.000000713 0.000001211 13 6 -0.000000153 0.000000263 0.000001143 14 6 -0.000000380 0.000000559 -0.000001257 15 6 0.000000398 -0.000000625 -0.000001113 16 6 0.000000209 -0.000000388 0.000001424 17 6 -0.000000872 0.000001120 0.000001415 18 6 0.000000608 -0.000000682 -0.000001830 19 6 0.000000056 -0.000000173 0.000001820 20 6 -0.000001011 0.000001327 0.000002045 21 6 0.000000591 -0.000000978 0.000003238 22 6 0.000001165 -0.000001554 -0.000001986 23 6 -0.000000506 0.000000694 0.000002162 24 6 0.000000201 -0.000000301 -0.000002206 25 6 -0.000000099 0.000000111 0.000003717 26 6 0.000000514 -0.000000774 -0.000002830 27 6 -0.000000391 0.000000558 -0.000001839 28 6 0.000000316 -0.000000426 -0.000002998 29 6 -0.000000798 0.000000981 -0.000002273 30 6 -0.000000363 0.000000480 -0.000002788 31 6 -0.000000389 0.000000963 -0.000003237 32 1 0.000000527 -0.000000736 -0.000000578 33 1 0.000000548 -0.000000815 0.000000882 34 1 0.000000937 -0.000001361 0.000001121 35 1 -0.000000737 0.000001075 -0.000001322 36 1 -0.000000593 0.000000838 -0.000000896 37 1 -0.000000220 0.000000356 -0.000002085 38 1 -0.000000604 0.000000810 0.000001300 39 1 -0.000001162 0.000001612 0.000001346 40 1 0.000000460 -0.000000684 0.000002006 41 1 -0.000001455 0.000002002 0.000002294 42 1 0.000000999 -0.000001540 0.000003152 43 1 0.000001537 -0.000002115 -0.000002220 44 1 -0.000000599 0.000000724 0.000004247 45 1 0.000001086 -0.000001440 -0.000003058 46 1 -0.000000626 0.000000953 -0.000001444 47 1 0.000000614 -0.000000745 -0.000003591 48 1 -0.000001125 0.000001670 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001464 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 0.000000029 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= -2.27D-11 DEPred=-1.32D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00262 0.00326 0.00367 0.00639 Eigenvalues --- 0.00694 0.01017 0.01228 0.01475 0.01539 Eigenvalues --- 0.01823 0.01908 0.01926 0.02048 0.02062 Eigenvalues --- 0.02123 0.02130 0.02163 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02229 Eigenvalues --- 0.02245 0.02256 0.02269 0.02275 0.02444 Eigenvalues --- 0.02481 0.02511 0.02739 0.03088 0.04058 Eigenvalues --- 0.04905 0.05122 0.05419 0.05623 0.05658 Eigenvalues --- 0.05681 0.05948 0.06245 0.06699 0.06945 Eigenvalues --- 0.07877 0.08509 0.08761 0.09197 0.12553 Eigenvalues --- 0.13952 0.14882 0.15567 0.15969 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16062 0.16113 0.16216 0.16362 0.17291 Eigenvalues --- 0.17854 0.20328 0.20835 0.21711 0.22018 Eigenvalues --- 0.22498 0.22767 0.23105 0.23939 0.24212 Eigenvalues --- 0.24518 0.24718 0.24958 0.25006 0.25209 Eigenvalues --- 0.25363 0.25847 0.26035 0.26453 0.27406 Eigenvalues --- 0.28145 0.28720 0.30841 0.32077 0.32153 Eigenvalues --- 0.33090 0.33701 0.34265 0.34448 0.34453 Eigenvalues --- 0.34584 0.34678 0.34910 0.35211 0.35341 Eigenvalues --- 0.35368 0.35394 0.35466 0.35553 0.35571 Eigenvalues --- 0.35696 0.35915 0.35972 0.36188 0.36298 Eigenvalues --- 0.37487 0.41011 0.41815 0.42266 0.42408 Eigenvalues --- 0.43376 0.44598 0.45094 0.45616 0.46011 Eigenvalues --- 0.46558 0.46636 0.47164 0.47445 0.47736 Eigenvalues --- 0.48964 0.49305 0.49740 0.50015 0.52309 Eigenvalues --- 0.53007 0.53825 0.55226 0.56532 0.61257 Eigenvalues --- 0.63150 0.66878 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.62165436D-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= 1.51877392D-03 Skip linear search -- no minimum in search direction. 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 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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=-5.666785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632826 2.627172 2 9 0 -3.562654 -1.018482 1.751317 3 9 0 -6.953599 -0.906294 -1.480967 4 8 0 -0.769911 0.275774 -1.203431 5 7 0 -2.139023 1.986200 0.764109 6 7 0 1.556385 -1.068334 0.257610 7 7 0 -1.855433 2.696731 -0.349213 8 7 0 -3.726627 3.486169 0.631544 9 7 0 8.613788 0.927622 -1.746012 10 6 0 -1.497872 -0.216087 -0.101661 11 6 0 -0.873046 -1.582440 0.305180 12 6 0 -1.382051 0.793756 1.068236 13 6 0 -2.971756 -0.418654 -0.466332 14 6 0 -0.802269 -2.536166 -0.888729 15 6 0 0.489370 -1.405816 0.914330 16 6 0 -3.934345 -0.803628 0.467663 17 6 0 -3.417778 -0.208035 -1.772166 18 6 0 2.655987 -0.964112 1.077922 19 6 0 -5.274484 -0.974161 0.158698 20 6 0 -4.752321 -0.367975 -2.134241 21 6 0 -3.261173 2.458894 1.325347 22 6 0 2.411947 -1.233516 2.402317 23 6 0 -5.660325 -0.748648 -1.156124 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836310 3.584683 -0.383300 26 6 0 5.139645 -0.645023 1.221746 27 6 0 3.983030 -0.109326 -0.832988 28 6 0 6.342571 -0.258847 0.652469 29 6 0 5.180570 0.278009 -1.414120 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605731 0.603635 -1.263652 32 1 0 -1.530985 -2.008816 1.069291 33 1 0 -0.331573 1.063811 1.198857 34 1 0 -1.765720 0.383493 2.000948 35 1 0 -0.133835 -2.135187 -1.652066 36 1 0 -1.794028 -2.674820 -1.327204 37 1 0 -0.424430 -3.511172 -0.570235 38 1 0 -0.985529 1.225408 -1.277894 39 1 0 -2.686381 0.083471 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088752 -0.202523 -3.151990 42 1 0 -3.687300 2.036031 2.224048 43 1 0 3.095249 -1.209153 3.239873 44 1 0 -2.900749 4.328117 -1.165719 45 1 0 5.137264 -1.017382 2.241148 46 1 0 3.057592 -0.056003 -1.396306 47 1 0 7.264190 -0.319589 1.222249 48 1 0 5.204240 0.637772 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998357 3.468345 6.048722 2.944696 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869775 4.596699 6.344600 2.787307 1.350838 8 N 7.094597 4.644637 5.845492 4.734547 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092530 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593746 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638699 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884034 3.516318 5.730088 4.167388 1.340765 22 C 1.712524 6.013809 10.143984 5.040198 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079829 6.603928 25 C 7.016573 5.125747 6.190785 3.986414 2.087559 26 C 4.702747 8.726392 12.394332 6.453851 7.753178 27 C 4.966849 8.027611 10.984757 4.782884 6.664944 28 C 6.077123 9.994899 13.481798 7.370047 8.774402 29 C 6.285553 9.388548 12.192009 5.954210 7.825537 30 C 6.759501 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681358 14.639030 8.382272 10.049056 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241538 3.883431 7.410398 2.565955 2.075255 34 H 3.293395 2.292776 6.379762 3.357273 2.058591 35 H 4.400744 4.958512 6.931712 2.533495 5.181168 36 H 4.822396 3.917752 5.456418 3.125722 5.120324 37 H 3.893446 4.631582 7.088361 3.855030 5.911125 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832824 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780848 3.093390 5.749185 4.832937 2.128631 43 H 2.449393 6.824942 11.106638 6.073501 6.613417 44 H 7.958248 6.126446 6.627522 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959317 8.009213 46 H 4.893369 7.393345 10.047592 3.846694 5.986885 47 H 6.780743 10.862270 14.484375 8.413392 9.692624 48 H 7.109457 9.856495 12.292793 6.111075 8.123677 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709126 12.825161 0.000000 10 C 3.191221 2.945105 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311422 4.125869 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069503 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152309 4.297948 12.858974 2.570162 17 C 5.440809 3.592128 4.418184 12.085072 2.544934 18 C 1.375826 5.982591 7.793715 6.859202 4.382408 19 C 6.832234 5.042156 4.744891 14.146688 3.860733 20 C 6.783158 4.579379 4.853456 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360935 3.507293 22 C 2.314959 6.420927 7.943120 7.768010 4.753078 23 C 7.360825 5.196051 4.986844 14.384302 4.326838 24 C 2.448988 6.709365 8.678390 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833076 4.039379 26 C 3.734768 7.909889 9.799278 4.832232 6.781742 27 C 2.828021 6.495818 8.631989 4.832473 5.530508 28 C 4.870191 8.771892 10.743106 3.509821 7.876744 29 C 4.212129 7.515955 9.685823 3.509862 6.824094 30 C 5.063493 8.598324 10.693783 2.592089 7.897763 31 C 6.457886 9.732979 11.845805 1.163537 9.213997 32 H 3.327940 4.925403 5.933576 10.930005 2.141519 33 H 2.999395 2.717554 4.209044 9.418613 2.165580 34 H 4.022861 3.298845 3.917527 11.048528 2.202772 35 H 2.764396 5.292330 7.051430 9.268793 2.819095 36 H 4.039518 5.460201 6.747548 11.021598 2.763156 37 H 3.252141 6.374535 7.830170 10.137787 3.497060 38 H 3.752380 1.945244 4.033684 9.615336 1.929747 39 H 5.199068 3.496016 4.751682 11.357903 2.709196 40 H 7.576656 5.867248 5.274368 15.005365 4.724257 41 H 7.518833 5.168712 5.456827 13.820766 4.711593 42 H 6.403139 3.227062 2.154185 12.973307 3.908267 43 H 3.358842 7.255807 8.682593 7.738160 5.766177 44 H 7.142380 2.102567 2.149676 12.020177 4.873405 45 H 4.093862 8.330812 10.071810 5.636195 7.082080 46 H 2.452320 5.728156 7.917372 5.653417 4.738564 47 H 5.836967 9.733202 11.646063 3.491064 8.862121 48 H 4.845926 7.644645 9.863810 3.491079 7.148778 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803777 2.523864 3.402082 5.991574 5.401064 22 C 3.912915 4.503779 6.154462 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006487 6.469742 6.135883 26 C 6.153965 6.680282 8.288285 6.583074 4.722114 27 C 5.200669 5.763185 6.971310 5.365794 4.115782 28 C 7.344225 7.807088 9.382641 7.655731 5.970266 29 C 6.562280 7.035345 8.236750 6.632494 5.501300 30 C 7.522331 7.964580 9.362870 7.679873 6.298507 31 C 8.895494 9.287307 10.656642 8.982949 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745431 1.088792 2.861019 4.219345 3.076978 35 H 2.163971 4.187695 3.522250 1.090996 2.739846 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798544 7.183225 6.978359 45 H 6.339644 6.867125 8.570014 6.883378 4.849149 46 H 4.546975 5.148445 6.111416 4.615991 3.709016 47 H 8.285554 8.718987 10.374763 8.627700 6.868252 48 H 7.027575 7.462976 8.476421 6.967907 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090431 6.840392 4.147332 4.709932 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085560 25 C 4.602943 4.080657 7.279562 5.198222 4.728678 26 C 9.106651 9.076560 2.508199 10.473418 10.449421 27 C 8.053482 7.460815 2.478564 9.350558 8.835526 28 C 10.293005 10.057129 3.777475 11.649526 11.440031 29 C 9.369777 8.619514 3.758544 10.646588 9.979890 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612839 5.446800 5.718616 34 H 2.909149 4.161200 4.713757 4.189097 5.155994 35 H 4.550843 3.809543 4.075212 5.572532 4.968495 36 H 3.362122 2.986567 5.339830 4.148941 3.837231 37 H 4.552750 4.616870 4.323530 5.521846 5.572831 38 H 3.982395 2.866164 4.858446 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348071 4.591101 7.109975 3.980714 5.090010 43 H 7.567351 8.279027 2.219691 8.921956 9.548458 44 H 5.483709 4.605624 7.994931 5.958428 5.140004 45 H 9.245812 9.484222 2.740925 10.618049 10.833728 46 H 7.274648 6.488050 2.666037 8.525523 7.850899 47 H 11.234361 11.094296 4.655296 12.600712 12.476575 48 H 9.697072 8.688940 4.628184 10.915306 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860296 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229729 8.000321 0.000000 26 C 8.956493 3.029919 11.059129 1.403616 9.169647 27 C 7.983272 3.768196 9.669925 1.403621 7.768611 28 C 10.003539 4.411548 12.148269 2.425143 10.004869 29 C 9.139144 4.951279 10.892455 2.426007 8.733100 30 C 10.088717 5.212539 12.075888 2.799650 9.808986 31 C 11.324067 6.617389 13.335234 4.228203 10.894856 32 H 4.797869 4.233764 4.857154 5.688929 5.924620 33 H 3.247278 3.775305 6.101355 4.631376 3.889951 34 H 2.645771 4.497635 5.139726 5.981847 4.132604 35 H 6.304824 4.871554 5.719313 4.864154 6.452134 36 H 5.961842 5.803181 4.322922 6.375289 6.415503 37 H 6.876194 4.697746 5.948899 5.370393 7.496884 38 H 3.671091 5.579705 5.075967 5.536580 3.129196 39 H 4.554379 7.206552 3.375023 7.310000 4.103269 40 H 4.637725 8.530780 2.164090 9.965469 5.932836 41 H 5.519940 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922610 4.803418 8.247878 3.149725 43 H 7.584463 1.081201 9.808003 2.945849 8.443437 44 H 3.135173 8.478643 5.778313 8.578897 1.081216 45 H 9.135476 2.738621 11.322615 2.164558 9.573119 46 H 7.325223 4.029011 8.748687 2.148149 7.001346 47 H 10.886407 5.076621 13.148530 3.409852 10.947201 48 H 9.441459 5.892841 11.027406 3.411071 8.806576 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731916 4.911256 6.825845 6.150516 7.008376 34 H 7.024889 6.428234 8.244719 7.741108 8.563288 35 H 6.187808 4.660856 7.125684 5.841492 6.979800 36 H 7.661138 6.340379 8.715520 7.574416 8.680378 37 H 6.510372 5.573805 7.606901 6.818069 7.743777 38 H 6.874915 5.163917 7.722070 6.239944 7.448549 39 H 8.704089 6.881614 9.575459 7.946366 9.241526 40 H 11.150005 10.190673 12.375511 11.514747 12.545681 41 H 11.133080 9.363956 12.047914 10.426412 11.729343 42 H 9.279419 8.531236 10.408393 9.745051 10.622641 43 H 2.927564 4.311144 4.259441 5.312236 5.292619 44 H 9.750899 8.196830 10.477835 9.042831 10.155986 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926237 2.578027 1.778472 0.000000 35 H 8.219056 3.061663 4.289574 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855766 1.774300 38 H 8.613742 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621277 3.491035 40 H 13.895329 4.521076 6.125988 4.662506 6.452583 41 H 12.859455 5.808581 6.569948 6.159441 5.525953 42 H 11.905812 4.726938 3.641035 2.544234 6.711961 43 H 6.626642 5.172323 4.590776 5.263125 5.934272 44 H 11.147532 6.857714 4.779914 5.184219 7.047456 45 H 4.583082 6.842641 5.943561 7.047790 6.647638 46 H 4.597639 5.563064 4.413082 5.915981 3.817542 47 H 2.673705 8.957230 7.720748 9.090653 8.141797 48 H 2.673388 8.041612 6.637181 8.267266 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961068 6.180686 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501089 4.303193 42 H 6.195804 7.016110 4.496696 5.224837 4.234370 43 H 6.849190 5.674889 6.556680 8.261251 9.376087 44 H 7.091688 8.242646 3.647939 4.459927 6.724310 45 H 7.970135 6.712325 7.409612 9.223250 11.207164 46 H 5.513728 4.974442 4.242978 5.854084 9.416314 47 H 9.700420 8.515520 8.757602 10.637850 13.290393 48 H 7.821924 7.237648 6.324871 7.910469 11.839997 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432981 7.587232 0.000000 44 H 5.409190 4.166874 9.274837 0.000000 45 H 11.589708 9.337910 2.281239 10.236735 0.000000 46 H 8.334675 7.935814 4.777586 7.401047 4.298879 47 H 13.105069 11.246674 4.716163 11.429328 2.459447 48 H 10.351898 10.136451 6.332077 8.995984 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702347574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159762011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001276 -0.000001745 -0.000001342 2 9 0.000000834 -0.000001207 0.000001026 3 9 -0.000000663 0.000000883 0.000002693 4 8 -0.000000525 0.000000735 0.000000655 5 7 0.000000268 -0.000000571 0.000002471 6 7 0.000000103 -0.000000162 -0.000001416 7 7 -0.000000080 0.000000167 0.000002624 8 7 0.000000323 -0.000000651 0.000004176 9 7 -0.000000850 0.000001220 -0.000003393 10 6 -0.000000073 0.000000035 0.000000508 11 6 0.000000104 -0.000000209 -0.000000641 12 6 0.000000516 -0.000000735 0.000001204 13 6 -0.000000294 0.000000245 0.000001157 14 6 -0.000000383 0.000000550 -0.000001301 15 6 0.000000542 -0.000000597 -0.000001153 16 6 0.000000242 -0.000000342 0.000001226 17 6 -0.000000753 0.000001108 0.000001587 18 6 0.000000409 -0.000000730 -0.000001883 19 6 0.000000225 -0.000000183 0.000001974 20 6 -0.000000935 0.000001361 0.000001979 21 6 0.000000550 -0.000000821 0.000003105 22 6 0.000001148 -0.000001574 -0.000001870 23 6 -0.000000635 0.000000669 0.000002169 24 6 0.000000299 -0.000000293 -0.000002159 25 6 -0.000000319 0.000000323 0.000003714 26 6 0.000000662 -0.000000741 -0.000002773 27 6 -0.000000355 0.000000604 -0.000002055 28 6 0.000000300 -0.000000367 -0.000003108 29 6 -0.000000626 0.000000952 -0.000002200 30 6 -0.000000321 0.000000505 -0.000002852 31 6 -0.000000606 0.000000888 -0.000003112 32 1 0.000000562 -0.000000742 -0.000000585 33 1 0.000000574 -0.000000804 0.000000891 34 1 0.000000947 -0.000001338 0.000001091 35 1 -0.000000742 0.000001067 -0.000001309 36 1 -0.000000562 0.000000846 -0.000000873 37 1 -0.000000221 0.000000365 -0.000002079 38 1 -0.000000618 0.000000824 0.000001278 39 1 -0.000001185 0.000001613 0.000001342 40 1 0.000000432 -0.000000690 0.000001990 41 1 -0.000001485 0.000002009 0.000002254 42 1 0.000001084 -0.000001483 0.000003025 43 1 0.000001535 -0.000002121 -0.000002203 44 1 -0.000000570 0.000000715 0.000004231 45 1 0.000001073 -0.000001401 -0.000003053 46 1 -0.000000645 0.000000917 -0.000001434 47 1 0.000000581 -0.000000724 -0.000003580 48 1 -0.000001143 0.000001629 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 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= -3.27D-11 DEPred=-5.67D-12 R= 5.78D+00 Trust test= 5.78D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00130 0.00227 0.00349 0.00368 0.00647 Eigenvalues --- 0.00692 0.01022 0.01256 0.01471 0.01539 Eigenvalues --- 0.01823 0.01909 0.01928 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02277 0.02442 Eigenvalues --- 0.02481 0.02511 0.02740 0.03079 0.04066 Eigenvalues --- 0.04905 0.05140 0.05436 0.05628 0.05659 Eigenvalues --- 0.05681 0.05947 0.06245 0.06705 0.06934 Eigenvalues --- 0.07876 0.08533 0.08770 0.09207 0.12599 Eigenvalues --- 0.14346 0.14894 0.15585 0.15974 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16017 Eigenvalues --- 0.16063 0.16115 0.16241 0.16358 0.17285 Eigenvalues --- 0.17880 0.20317 0.20874 0.21739 0.22033 Eigenvalues --- 0.22529 0.22772 0.23185 0.23961 0.24223 Eigenvalues --- 0.24542 0.24723 0.24966 0.25004 0.25210 Eigenvalues --- 0.25373 0.25871 0.26064 0.26514 0.27442 Eigenvalues --- 0.28132 0.28696 0.30848 0.32097 0.32316 Eigenvalues --- 0.33093 0.33729 0.34261 0.34452 0.34462 Eigenvalues --- 0.34586 0.34697 0.34902 0.35261 0.35341 Eigenvalues --- 0.35372 0.35408 0.35470 0.35553 0.35592 Eigenvalues --- 0.35694 0.35922 0.35979 0.36200 0.36330 Eigenvalues --- 0.37487 0.41153 0.41807 0.42348 0.42436 Eigenvalues --- 0.43389 0.44668 0.45173 0.45683 0.46110 Eigenvalues --- 0.46568 0.46790 0.47325 0.47475 0.47769 Eigenvalues --- 0.49197 0.49405 0.49815 0.50114 0.52323 Eigenvalues --- 0.53203 0.53866 0.55534 0.56601 0.61333 Eigenvalues --- 0.63173 0.67024 1.26517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.73427742D-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: 0.32764 0.67236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.288506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632821 2.627171 2 9 0 -3.562656 -1.018490 1.751312 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769910 0.275783 -1.203426 5 7 0 -2.139029 1.986199 0.764119 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855441 2.696735 -0.349200 8 7 0 -3.726638 3.486163 0.631559 9 7 0 8.613793 0.927603 -1.746020 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582437 0.305177 12 6 0 -1.382055 0.793755 1.068243 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888735 15 6 0 0.489371 -1.405813 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974165 0.158691 20 6 0 -4.752318 -0.367968 -2.134245 21 6 0 -3.261181 2.458888 1.325358 22 6 0 2.411947 -1.233511 2.402316 23 6 0 -5.660323 -0.748647 -1.156130 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836320 3.584683 -0.383284 26 6 0 5.139643 -0.644996 1.221754 27 6 0 3.983037 -0.109357 -0.833000 28 6 0 6.342570 -0.258825 0.652476 29 6 0 5.180578 0.277973 -1.414133 30 6 0 6.367993 0.206195 -0.671367 31 6 0 7.605736 0.603620 -1.263659 32 1 0 -1.530982 -2.008816 1.069287 33 1 0 -0.331578 1.063812 1.198865 34 1 0 -1.765725 0.383488 2.000952 35 1 0 -0.133833 -2.135175 -1.652071 36 1 0 -1.794025 -2.674812 -1.327211 37 1 0 -0.424425 -3.511165 -0.570245 38 1 0 -0.985531 1.225417 -1.277886 39 1 0 -2.686378 0.083483 -2.517743 40 1 0 -5.988707 -1.269851 0.918429 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687308 2.036020 2.224057 43 1 0 3.095249 -1.209149 3.239873 44 1 0 -2.900761 4.328121 -1.165701 45 1 0 5.137259 -1.017328 2.241165 46 1 0 3.057603 -0.056055 -1.396326 47 1 0 7.264185 -0.319545 1.222264 48 1 0 5.204252 0.637711 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998352 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058256 4.821080 7 N 5.869769 4.596697 6.344597 2.787308 1.350838 8 N 7.094592 4.644635 5.845489 4.734548 2.188142 9 N 9.345221 12.817352 15.677277 9.421951 11.092547 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593741 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884029 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016567 5.125745 6.190781 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453847 7.753172 27 C 4.966850 8.027620 10.984759 4.782892 6.664972 28 C 6.077123 9.994901 13.481798 7.370044 8.774402 29 C 6.285554 9.388557 12.192011 5.954218 7.825565 30 C 6.759502 10.294999 13.392454 7.158044 8.808999 31 C 8.184047 11.681364 14.639030 8.382276 10.049072 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565955 2.075255 34 H 3.293390 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931709 2.533495 5.181169 36 H 4.822398 3.917750 5.456416 3.125724 5.120323 37 H 3.893451 4.631582 7.088360 3.855030 5.911125 38 H 5.145137 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780843 3.093389 5.749185 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073498 6.613416 44 H 7.958242 6.126444 6.627517 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959309 8.009195 46 H 4.893371 7.393357 10.047595 3.846710 5.986928 47 H 6.780743 10.862270 14.484374 8.413387 9.692616 48 H 7.109459 9.856506 12.292795 6.111088 8.123717 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709146 12.825184 0.000000 10 C 3.191223 2.945104 4.383107 10.308138 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125868 11.733496 1.531781 14 C 3.005306 5.365021 6.865245 10.069496 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297945 12.858978 2.570162 17 C 5.440810 3.592126 4.418183 12.085073 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146691 3.860733 20 C 6.783158 4.579376 4.853454 13.434365 3.840038 21 C 6.065504 2.199277 1.324123 12.360955 3.507293 22 C 2.314959 6.420925 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986841 14.384303 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833098 4.039379 26 C 3.734770 7.909884 9.799272 4.832232 6.781740 27 C 2.828019 6.495849 8.632021 4.832472 5.530517 28 C 4.870192 8.771892 10.743106 3.509821 7.876743 29 C 4.212127 7.515987 9.685857 3.509862 6.824103 30 C 5.063493 8.598340 10.693801 2.592089 7.897767 31 C 6.457886 9.732997 11.845826 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999402 2.717555 4.209044 9.418628 2.165580 34 H 4.022866 3.298845 3.917527 11.048540 2.202772 35 H 2.764394 5.292331 7.051429 9.268786 2.819095 36 H 4.039517 5.460201 6.747547 11.021591 2.763156 37 H 3.252137 6.374535 7.830169 10.137776 3.497060 38 H 3.752383 1.945245 4.033685 9.615346 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274365 15.005369 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973326 3.908267 43 H 3.358842 7.255805 8.682591 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020201 4.873404 45 H 4.093866 8.330793 10.071789 5.636195 7.082075 46 H 2.452316 5.728204 7.917420 5.653417 4.738578 47 H 5.836968 9.733193 11.646053 3.491064 8.862118 48 H 4.845923 7.644690 9.863859 3.491079 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522070 24 C 4.924542 5.527733 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763207 6.971316 5.365780 4.115781 28 C 7.344226 7.807088 9.382640 7.655734 5.970267 29 C 6.562278 7.035366 8.236756 6.632481 5.501299 30 C 7.522331 7.964591 9.362872 7.679868 6.298507 31 C 8.895493 9.287319 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339648 6.867112 8.570010 6.883392 4.849152 46 H 4.546970 5.148479 6.111426 4.615967 3.709013 47 H 8.285557 8.718981 10.374761 8.627707 6.868254 48 H 7.027571 7.463005 8.476430 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840396 4.147331 4.709932 22 C 6.648543 7.243176 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602940 4.080655 7.279566 5.198219 4.728675 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053488 7.460818 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369783 8.619517 3.758545 10.646592 9.979891 30 C 10.414187 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155994 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109979 3.980714 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605622 7.994935 5.958424 5.140000 45 H 9.245809 9.484219 2.740926 10.618048 10.833726 46 H 7.274657 6.488056 2.666037 8.525530 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697081 8.688944 4.628184 10.915312 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229726 8.000330 0.000000 26 C 8.956488 3.029918 11.059129 1.403617 9.169641 27 C 7.983301 3.768198 9.669928 1.403621 7.768643 28 C 10.003538 4.411548 12.148268 2.425143 10.004868 29 C 9.139174 4.951281 10.892458 2.426007 8.733135 30 C 10.088733 5.212540 12.075889 2.799651 9.809004 31 C 11.324085 6.617391 13.335235 4.228203 10.894876 32 H 4.797869 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631385 3.889952 34 H 2.645771 4.497635 5.139727 5.981854 4.132603 35 H 6.304824 4.871554 5.719311 4.864151 6.452135 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697748 5.948899 5.370389 7.496883 38 H 3.671092 5.579702 5.075966 5.536584 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103268 40 H 4.637724 8.530781 2.164090 9.965471 5.932832 41 H 5.519939 9.390087 2.146725 9.746124 5.204040 42 H 1.080769 6.922610 4.803418 8.247886 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778308 8.578907 1.081216 45 H 9.135457 2.738618 11.322613 2.164558 9.573098 46 H 7.325267 4.029014 8.748691 2.148149 7.001397 47 H 10.886398 5.076620 13.148528 3.409852 10.947191 48 H 9.441501 5.892844 11.027410 3.411071 8.806626 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386296 33 H 5.731911 4.911284 6.825845 6.150542 7.008390 34 H 7.024886 6.428254 8.244720 7.741128 8.563299 35 H 6.187814 4.660840 7.125687 5.841477 6.979794 36 H 7.661144 6.340367 8.715523 7.574403 8.680373 37 H 6.510379 5.573784 7.606904 6.818048 7.743768 38 H 6.874911 5.163935 7.722068 6.239961 7.448557 39 H 8.704086 6.881616 9.575456 7.946369 9.241526 40 H 11.150005 10.190679 12.375512 11.514753 12.545684 41 H 11.133078 9.363957 12.047912 10.426412 11.729342 42 H 9.279413 8.531263 10.408393 9.745079 10.622656 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750893 8.196864 10.477834 9.042868 10.156005 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323265 3.300970 0.000000 34 H 9.926248 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501188 4.743113 4.520029 1.775663 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895332 4.521077 6.125988 4.662506 6.452581 41 H 12.859454 5.808582 6.569948 6.159442 5.525951 42 H 11.905829 4.726937 3.641034 2.544233 6.711961 43 H 6.626644 5.172323 4.590774 5.263124 5.934273 44 H 11.147554 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943543 7.047777 6.647652 46 H 4.597639 5.563060 4.413124 5.916010 3.817513 47 H 2.673705 8.957232 7.720741 9.090648 8.141804 48 H 2.673388 8.041608 6.637216 8.267293 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672330 2.394606 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234370 43 H 6.849191 5.674890 6.556678 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970148 6.712345 7.409601 9.223247 11.207164 46 H 5.513706 4.974406 4.243009 5.854089 9.416321 47 H 9.700427 8.515530 8.757596 10.637847 13.290393 48 H 7.821905 7.237618 6.324897 7.910473 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409186 4.166874 9.274835 0.000000 45 H 11.589706 9.337891 2.281231 10.236714 0.000000 46 H 8.334677 7.935853 4.777591 7.401100 4.298879 47 H 13.105067 11.246665 4.716161 11.429318 2.459447 48 H 10.351899 10.136491 6.332083 8.996038 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700416586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157831048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001272 -0.000001733 -0.000001405 2 9 0.000000843 -0.000001207 0.000001033 3 9 -0.000000675 0.000000884 0.000002691 4 8 -0.000000558 0.000000767 0.000000585 5 7 0.000000315 -0.000000519 0.000002347 6 7 0.000000109 -0.000000170 -0.000001427 7 7 -0.000000177 0.000000187 0.000002672 8 7 0.000000257 -0.000000504 0.000004110 9 7 -0.000000785 0.000001242 -0.000003416 10 6 -0.000000043 0.000000035 0.000000576 11 6 0.000000165 -0.000000221 -0.000000615 12 6 0.000000503 -0.000000740 0.000001203 13 6 -0.000000219 0.000000257 0.000001147 14 6 -0.000000379 0.000000565 -0.000001268 15 6 0.000000462 -0.000000610 -0.000001127 16 6 0.000000243 -0.000000359 0.000001313 17 6 -0.000000804 0.000001112 0.000001513 18 6 0.000000513 -0.000000702 -0.000001837 19 6 0.000000104 -0.000000177 0.000001868 20 6 -0.000000977 0.000001341 0.000002008 21 6 0.000000608 -0.000000924 0.000003178 22 6 0.000001138 -0.000001579 -0.000001885 23 6 -0.000000537 0.000000680 0.000002197 24 6 0.000000263 -0.000000292 -0.000002198 25 6 -0.000000186 0.000000214 0.000003692 26 6 0.000000643 -0.000000760 -0.000002799 27 6 -0.000000351 0.000000602 -0.000001962 28 6 0.000000330 -0.000000331 -0.000003245 29 6 -0.000000532 0.000000977 -0.000002156 30 6 -0.000000235 0.000000523 -0.000002860 31 6 -0.000000827 0.000000824 -0.000003026 32 1 0.000000536 -0.000000736 -0.000000576 33 1 0.000000562 -0.000000806 0.000000885 34 1 0.000000946 -0.000001347 0.000001103 35 1 -0.000000743 0.000001069 -0.000001312 36 1 -0.000000579 0.000000840 -0.000000890 37 1 -0.000000218 0.000000356 -0.000002084 38 1 -0.000000602 0.000000815 0.000001293 39 1 -0.000001176 0.000001611 0.000001342 40 1 0.000000453 -0.000000684 0.000001999 41 1 -0.000001468 0.000002004 0.000002276 42 1 0.000001040 -0.000001510 0.000003081 43 1 0.000001543 -0.000002114 -0.000002216 44 1 -0.000000588 0.000000726 0.000004234 45 1 0.000001067 -0.000001445 -0.000003046 46 1 -0.000000661 0.000000945 -0.000001440 47 1 0.000000562 -0.000000753 -0.000003590 48 1 -0.000001158 0.000001648 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000022 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= 6.82D-11 DEPred=-1.29D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00158 0.00261 0.00322 0.00365 0.00640 Eigenvalues --- 0.00695 0.01019 0.01229 0.01476 0.01539 Eigenvalues --- 0.01823 0.01909 0.01926 0.02048 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02276 0.02444 Eigenvalues --- 0.02482 0.02511 0.02740 0.03090 0.04059 Eigenvalues --- 0.04906 0.05125 0.05418 0.05622 0.05659 Eigenvalues --- 0.05681 0.05951 0.06243 0.06700 0.06945 Eigenvalues --- 0.07880 0.08509 0.08771 0.09197 0.12536 Eigenvalues --- 0.13947 0.14861 0.15565 0.15971 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16019 Eigenvalues --- 0.16058 0.16112 0.16212 0.16359 0.17294 Eigenvalues --- 0.17855 0.20328 0.20849 0.21725 0.22011 Eigenvalues --- 0.22498 0.22766 0.23109 0.23930 0.24216 Eigenvalues --- 0.24511 0.24729 0.24956 0.25004 0.25211 Eigenvalues --- 0.25371 0.25847 0.26036 0.26456 0.27412 Eigenvalues --- 0.28139 0.28704 0.30841 0.32092 0.32182 Eigenvalues --- 0.33081 0.33695 0.34255 0.34449 0.34453 Eigenvalues --- 0.34581 0.34680 0.34908 0.35212 0.35339 Eigenvalues --- 0.35368 0.35390 0.35467 0.35553 0.35573 Eigenvalues --- 0.35696 0.35918 0.35973 0.36205 0.36307 Eigenvalues --- 0.37489 0.40867 0.41766 0.42344 0.42497 Eigenvalues --- 0.43390 0.44582 0.45118 0.45651 0.45953 Eigenvalues --- 0.46550 0.46597 0.47160 0.47444 0.47742 Eigenvalues --- 0.48938 0.49339 0.49732 0.49990 0.52314 Eigenvalues --- 0.53097 0.53840 0.55250 0.56531 0.61249 Eigenvalues --- 0.63151 0.66857 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.31657575D-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= 1.57793932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 -0.00000 -1.01161 D11 1.06835 0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D13 1.94724 0.00000 0.00000 -0.00000 -0.00000 1.94724 D14 -2.25598 -0.00000 0.00000 -0.00000 -0.00000 -2.25598 D15 -0.18815 0.00000 0.00000 -0.00000 -0.00000 -0.18815 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 0.00000 0.00000 -2.99386 D19 0.15641 0.00000 0.00000 -0.00000 -0.00000 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12692 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93667 0.00000 0.00000 0.00000 0.00000 -0.93667 D31 1.22115 -0.00000 0.00000 0.00000 0.00000 1.22115 D32 -3.01194 0.00000 0.00000 0.00000 0.00000 -3.01193 D33 -3.00733 0.00000 0.00000 0.00000 0.00000 -3.00733 D34 -0.84951 -0.00000 0.00000 0.00000 0.00000 -0.84951 D35 1.20059 0.00000 0.00000 0.00000 0.00000 1.20059 D36 1.16878 0.00000 0.00000 0.00000 0.00000 1.16878 D37 -2.95658 -0.00000 0.00000 0.00000 0.00000 -2.95658 D38 -0.90648 0.00000 0.00000 0.00000 0.00000 -0.90648 D39 1.23626 0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84485 0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20570 -0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03876 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02942 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87913 0.00000 0.00000 0.00001 0.00001 1.87913 D64 -1.25138 0.00000 0.00000 0.00000 0.00000 -1.25138 D65 -2.23767 0.00000 0.00000 0.00001 0.00001 -2.23767 D66 0.91500 0.00000 0.00000 0.00000 0.00000 0.91501 D67 -0.15533 0.00000 0.00000 0.00001 0.00001 -0.15533 D68 2.99734 0.00000 0.00000 0.00000 0.00000 2.99735 D69 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 0.00000 -0.00000 -0.00000 0.01976 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96781 0.00000 0.00000 0.00002 0.00002 -2.96778 D90 0.17582 0.00000 0.00000 0.00002 0.00002 0.17584 D91 0.18834 0.00000 0.00000 0.00003 0.00003 0.18836 D92 -2.95122 0.00000 0.00000 0.00003 0.00003 -2.95120 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000017 0.000004 NO Predicted change in Energy=-2.760930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632825 2.627173 2 9 0 -3.562654 -1.018481 1.751317 3 9 0 -6.953598 -0.906295 -1.480968 4 8 0 -0.769911 0.275775 -1.203431 5 7 0 -2.139024 1.986200 0.764109 6 7 0 1.556386 -1.068333 0.257610 7 7 0 -1.855435 2.696732 -0.349213 8 7 0 -3.726629 3.486167 0.631545 9 7 0 8.613788 0.927620 -1.746012 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873045 -1.582439 0.305180 12 6 0 -1.382051 0.793757 1.068237 13 6 0 -2.971756 -0.418653 -0.466332 14 6 0 -0.802269 -2.536165 -0.888729 15 6 0 0.489370 -1.405815 0.914330 16 6 0 -3.934345 -0.803627 0.467663 17 6 0 -3.417777 -0.208035 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974161 0.158697 20 6 0 -4.752321 -0.367976 -2.134242 21 6 0 -3.261174 2.458894 1.325348 22 6 0 2.411947 -1.233516 2.402317 23 6 0 -5.660325 -0.748648 -1.156124 24 6 0 3.943136 -0.572106 0.491548 25 6 0 -2.836313 3.584682 -0.383299 26 6 0 5.139645 -0.645024 1.221745 27 6 0 3.983030 -0.109326 -0.832988 28 6 0 6.342572 -0.258849 0.652468 29 6 0 5.180570 0.278009 -1.414120 30 6 0 6.367990 0.206203 -0.671362 31 6 0 7.605731 0.603633 -1.263653 32 1 0 -1.530984 -2.008815 1.069291 33 1 0 -0.331573 1.063812 1.198856 34 1 0 -1.765720 0.383493 2.000948 35 1 0 -0.133834 -2.135186 -1.652066 36 1 0 -1.794028 -2.674819 -1.327204 37 1 0 -0.424430 -3.511172 -0.570235 38 1 0 -0.985530 1.225408 -1.277894 39 1 0 -2.686380 0.083470 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088751 -0.202525 -3.151990 42 1 0 -3.687301 2.036030 2.224049 43 1 0 3.095250 -1.209153 3.239873 44 1 0 -2.900753 4.328117 -1.165719 45 1 0 5.137265 -1.017383 2.241147 46 1 0 3.057592 -0.056001 -1.396306 47 1 0 7.264191 -0.319591 1.222249 48 1 0 5.204240 0.637772 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998358 3.468344 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687274 3.058255 4.821075 7 N 5.869775 4.596697 6.344599 2.787308 1.350838 8 N 7.094597 4.644634 5.845491 4.734547 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092532 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593746 2.916476 6.358519 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952738 4.110101 6.391093 2.829680 4.997056 15 C 1.749178 4.155656 7.834842 2.983026 4.293808 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751132 3.589231 18 C 2.536732 6.255231 9.944616 4.298681 5.638700 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557621 21 C 5.884034 3.516315 5.730087 4.167388 1.340764 22 C 1.712524 6.013810 10.143984 5.040198 5.810476 23 C 7.505983 3.595308 1.342733 4.996782 4.854509 24 C 3.975729 7.623854 11.078868 5.079829 6.603930 25 C 7.016573 5.125745 6.190783 3.986414 2.087559 26 C 4.702747 8.726393 12.394332 6.453852 7.753179 27 C 4.966849 8.027612 10.984757 4.782884 6.664945 28 C 6.077123 9.994900 13.481798 7.370047 8.774404 29 C 6.285553 9.388549 12.192010 5.954210 7.825539 30 C 6.759501 10.294995 13.392454 7.158042 8.808986 31 C 8.184046 11.681358 14.639029 8.382273 10.049058 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241539 3.883431 7.410398 2.565955 2.075255 34 H 3.293394 2.292776 6.379763 3.357273 2.058590 35 H 4.400744 4.958512 6.931712 2.533495 5.181169 36 H 4.822396 3.917753 5.456417 3.125722 5.120324 37 H 3.893446 4.631583 7.088361 3.855030 5.911125 38 H 5.145141 4.566479 6.340603 0.976647 2.465589 39 H 6.426999 4.495223 4.501521 2.331792 3.832825 40 H 6.972942 2.577324 2.611576 5.841840 5.044372 41 H 8.347116 5.199728 2.601012 4.762146 5.369101 42 H 5.780847 3.093388 5.749185 4.832937 2.128630 43 H 2.449393 6.824943 11.106638 6.073502 6.613418 44 H 7.958248 6.126444 6.627519 4.578579 3.128744 45 H 4.435290 8.713698 12.651302 6.959317 8.009215 46 H 4.893369 7.393346 10.047592 3.846694 5.986886 47 H 6.780743 10.862271 14.484375 8.413392 9.692626 48 H 7.109457 9.856496 12.292793 6.111076 8.123679 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709129 12.825165 0.000000 10 C 3.191221 2.945105 4.383107 10.308134 0.000000 11 C 2.483688 4.438989 5.825824 10.025358 1.556551 12 C 3.571961 2.419622 3.596779 10.385313 1.549793 13 C 4.631441 3.311422 4.125868 11.733493 1.531781 14 C 3.005308 5.365020 6.865246 10.069502 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152308 4.297945 12.858974 2.570162 17 C 5.440809 3.592128 4.418184 12.085072 2.544934 18 C 1.375826 5.982593 7.793717 6.859202 4.382408 19 C 6.832234 5.042154 4.744888 14.146688 3.860733 20 C 6.783158 4.579378 4.853456 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360938 3.507293 22 C 2.314959 6.420928 7.943121 7.768010 4.753079 23 C 7.360825 5.196050 4.986842 14.384302 4.326838 24 C 2.448989 6.709368 8.678392 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833080 4.039379 26 C 3.734769 7.909892 9.799281 4.832232 6.781742 27 C 2.828021 6.495820 8.631992 4.832472 5.530509 28 C 4.870191 8.771895 10.743109 3.509820 7.876744 29 C 4.212129 7.515958 9.685826 3.509862 6.824095 30 C 5.063493 8.598327 10.693786 2.592089 7.897763 31 C 6.457886 9.732982 11.845808 1.163537 9.213998 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999396 2.717554 4.209044 9.418614 2.165580 34 H 4.022861 3.298845 3.917527 11.048528 2.202772 35 H 2.764395 5.292331 7.051430 9.268792 2.819095 36 H 4.039518 5.460201 6.747547 11.021597 2.763156 37 H 3.252141 6.374535 7.830169 10.137786 3.497060 38 H 3.752380 1.945245 4.033685 9.615338 1.929747 39 H 5.199068 3.496017 4.751682 11.357903 2.709196 40 H 7.576656 5.867246 5.274364 15.005365 4.724257 41 H 7.518832 5.168712 5.456827 13.820766 4.711593 42 H 6.403139 3.227062 2.154185 12.973309 3.908267 43 H 3.358843 7.255808 8.682594 7.738160 5.766177 44 H 7.142382 2.102567 2.149676 12.020182 4.873404 45 H 4.093862 8.330814 10.071812 5.636195 7.082081 46 H 2.452320 5.728157 7.917373 5.653416 4.738564 47 H 5.836967 9.733205 11.646066 3.491063 8.862121 48 H 4.845926 7.644647 9.863813 3.491079 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370793 2.449858 4.851563 5.829178 20 C 4.740725 4.792098 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153965 6.680283 8.288286 6.583074 4.722114 27 C 5.200670 5.763186 6.971311 5.365794 4.115783 28 C 7.344225 7.807089 9.382641 7.655731 5.970266 29 C 6.562281 7.035346 8.236751 6.632494 5.501300 30 C 7.522331 7.964581 9.362870 7.679872 6.298507 31 C 8.895493 9.287308 10.656642 8.982948 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076978 35 H 2.163972 4.187696 3.522250 1.090996 2.739845 36 H 2.169373 4.235432 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786089 3.728876 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623910 5.704605 3.426535 5.379791 7.007018 42 H 4.969447 2.862398 3.711553 6.238410 5.568324 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339644 6.867126 8.570014 6.883377 4.849149 46 H 4.546975 5.148446 6.111416 4.615991 3.709016 47 H 8.285554 8.718988 10.374764 8.627699 6.868252 48 H 7.027575 7.462977 8.476422 6.967907 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840393 4.147331 4.709933 22 C 6.648542 7.243177 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080657 7.279563 5.198220 4.728677 26 C 9.106651 9.076560 2.508199 10.473418 10.449421 27 C 8.053482 7.460815 2.478564 9.350559 8.835526 28 C 10.293005 10.057130 3.777475 11.649526 11.440031 29 C 9.369777 8.619514 3.758544 10.646588 9.979890 30 C 10.414184 9.856196 4.267153 11.731558 11.230806 31 C 11.753773 11.065041 5.695679 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189097 5.155995 35 H 4.550844 3.809542 4.075212 5.572532 4.968495 36 H 3.362122 2.986566 5.339830 4.148941 3.837230 37 H 4.552750 4.616869 4.323529 5.521846 5.572830 38 H 3.982394 2.866164 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348070 4.591101 7.109975 3.980713 5.090010 43 H 7.567351 8.279028 2.219691 8.921956 9.548458 44 H 5.483707 4.605624 7.994933 5.958425 5.140002 45 H 9.245812 9.484222 2.740925 10.618049 10.833728 46 H 7.274648 6.488050 2.666037 8.525523 7.850899 47 H 11.234362 11.094296 4.655296 12.600713 12.476575 48 H 9.697073 8.688940 4.628184 10.915306 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860297 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229727 8.000323 0.000000 26 C 8.956495 3.029919 11.059130 1.403616 9.169650 27 C 7.983274 3.768196 9.669925 1.403621 7.768613 28 C 10.003541 4.411548 12.148269 2.425143 10.004872 29 C 9.139146 4.951279 10.892456 2.426007 8.733103 30 C 10.088720 5.212539 12.075888 2.799650 9.808990 31 C 11.324069 6.617389 13.335234 4.228202 10.894859 32 H 4.797868 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775306 6.101355 4.631377 3.889951 34 H 2.645771 4.497635 5.139727 5.981847 4.132604 35 H 6.304824 4.871553 5.719313 4.864153 6.452135 36 H 5.961841 5.803181 4.322922 6.375289 6.415502 37 H 6.876193 4.697746 5.948899 5.370393 7.496883 38 H 3.671091 5.579706 5.075966 5.536581 3.129196 39 H 4.554380 7.206552 3.375023 7.310000 4.103269 40 H 4.637723 8.530780 2.164090 9.965469 5.932833 41 H 5.519940 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922610 4.803418 8.247878 3.149725 43 H 7.584464 1.081201 9.808004 2.945849 8.443439 44 H 3.135173 8.478645 5.778310 8.578901 1.081216 45 H 9.135478 2.738621 11.322615 2.164558 9.573122 46 H 7.325224 4.029012 8.748687 2.148149 7.001348 47 H 10.886410 5.076621 13.148530 3.409852 10.947205 48 H 9.441461 5.892841 11.027406 3.411071 8.806579 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731917 4.911257 6.825847 6.150517 7.008377 34 H 7.024889 6.428234 8.244719 7.741109 8.563288 35 H 6.187807 4.660856 7.125683 5.841492 6.979799 36 H 7.661138 6.340379 8.715519 7.574415 8.680377 37 H 6.510371 5.573805 7.606900 6.818069 7.743776 38 H 6.874917 5.163918 7.722072 6.239945 7.448551 39 H 8.704089 6.881614 9.575459 7.946367 9.241526 40 H 11.150005 10.190674 12.375512 11.514748 12.545681 41 H 11.133080 9.363956 12.047914 10.426412 11.729343 42 H 9.279420 8.531237 10.408395 9.745052 10.622642 43 H 2.927564 4.311145 4.259442 5.312237 5.292619 44 H 9.750903 8.196833 10.477839 9.042835 10.155991 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323252 3.300971 0.000000 34 H 9.926237 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289574 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775663 37 H 9.049637 2.483865 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566723 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621278 3.491035 40 H 13.895329 4.521076 6.125989 4.662506 6.452584 41 H 12.859455 5.808581 6.569948 6.159442 5.525952 42 H 11.905813 4.726937 3.641035 2.544233 6.711961 43 H 6.626641 5.172323 4.590777 5.263125 5.934272 44 H 11.147537 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842641 5.943562 7.047790 6.647637 46 H 4.597639 5.563064 4.413082 5.915981 3.817542 47 H 2.673705 8.957230 7.720750 9.090654 8.141796 48 H 2.673387 8.041612 6.637181 8.267266 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133981 4.672329 2.394607 0.000000 40 H 4.961069 6.180686 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731559 2.501089 4.303193 42 H 6.195803 7.016109 4.496696 5.224838 4.234369 43 H 6.849190 5.674888 6.556681 8.261251 9.376087 44 H 7.091687 8.242646 3.647939 4.459927 6.724307 45 H 7.970134 6.712324 7.409614 9.223250 11.207165 46 H 5.513728 4.974442 4.242979 5.854084 9.416314 47 H 9.700419 8.515519 8.757604 10.637850 13.290394 48 H 7.821924 7.237648 6.324872 7.910469 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409189 4.166874 9.274839 0.000000 45 H 11.589708 9.337911 2.281240 10.236739 0.000000 46 H 8.334675 7.935814 4.777586 7.401050 4.298879 47 H 13.105069 11.246676 4.716163 11.429333 2.459447 48 H 10.351899 10.136453 6.332077 8.995988 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702496808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159911195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001253 -0.000001749 -0.000001366 2 9 0.000000837 -0.000001209 0.000001025 3 9 -0.000000667 0.000000885 0.000002690 4 8 -0.000000523 0.000000753 0.000000610 5 7 0.000000370 -0.000000592 0.000002371 6 7 0.000000137 -0.000000165 -0.000001362 7 7 -0.000000151 0.000000200 0.000002655 8 7 0.000000308 -0.000000512 0.000004063 9 7 -0.000000837 0.000001224 -0.000003396 10 6 -0.000000054 0.000000043 0.000000558 11 6 0.000000147 -0.000000207 -0.000000623 12 6 0.000000526 -0.000000745 0.000001202 13 6 -0.000000228 0.000000256 0.000001161 14 6 -0.000000382 0.000000552 -0.000001272 15 6 0.000000495 -0.000000607 -0.000001164 16 6 0.000000239 -0.000000363 0.000001331 17 6 -0.000000808 0.000001117 0.000001497 18 6 0.000000519 -0.000000707 -0.000001865 19 6 0.000000133 -0.000000181 0.000001897 20 6 -0.000000979 0.000001346 0.000002000 21 6 0.000000560 -0.000000851 0.000003133 22 6 0.000001159 -0.000001558 -0.000001953 23 6 -0.000000555 0.000000681 0.000002175 24 6 0.000000226 -0.000000302 -0.000002180 25 6 -0.000000289 0.000000246 0.000003754 26 6 0.000000587 -0.000000756 -0.000002790 27 6 -0.000000386 0.000000576 -0.000001953 28 6 0.000000302 -0.000000398 -0.000003027 29 6 -0.000000740 0.000000953 -0.000002247 30 6 -0.000000320 0.000000498 -0.000002829 31 6 -0.000000476 0.000000933 -0.000003183 32 1 0.000000544 -0.000000736 -0.000000578 33 1 0.000000562 -0.000000809 0.000000886 34 1 0.000000939 -0.000001349 0.000001106 35 1 -0.000000737 0.000001073 -0.000001317 36 1 -0.000000577 0.000000840 -0.000000886 37 1 -0.000000220 0.000000361 -0.000002086 38 1 -0.000000619 0.000000822 0.000001289 39 1 -0.000001176 0.000001617 0.000001339 40 1 0.000000448 -0.000000689 0.000001999 41 1 -0.000001471 0.000002008 0.000002275 42 1 0.000001040 -0.000001520 0.000003097 43 1 0.000001538 -0.000002115 -0.000002210 44 1 -0.000000578 0.000000708 0.000004249 45 1 0.000001076 -0.000001407 -0.000003048 46 1 -0.000000627 0.000000922 -0.000001439 47 1 0.000000596 -0.000000724 -0.000003574 48 1 -0.000001138 0.000001639 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001463 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 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= -3.82D-11 DEPred=-2.76D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00228 0.00341 0.00368 0.00648 Eigenvalues --- 0.00692 0.01019 0.01250 0.01474 0.01539 Eigenvalues --- 0.01824 0.01909 0.01928 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02442 Eigenvalues --- 0.02479 0.02511 0.02741 0.03082 0.04064 Eigenvalues --- 0.04904 0.05131 0.05433 0.05628 0.05659 Eigenvalues --- 0.05681 0.05949 0.06244 0.06704 0.06933 Eigenvalues --- 0.07873 0.08531 0.08777 0.09207 0.12592 Eigenvalues --- 0.14342 0.14875 0.15577 0.15974 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16009 0.16018 Eigenvalues --- 0.16063 0.16116 0.16233 0.16360 0.17287 Eigenvalues --- 0.17878 0.20316 0.20883 0.21712 0.22027 Eigenvalues --- 0.22527 0.22772 0.23186 0.23971 0.24216 Eigenvalues --- 0.24524 0.24726 0.24964 0.25004 0.25204 Eigenvalues --- 0.25383 0.25870 0.26069 0.26508 0.27455 Eigenvalues --- 0.28130 0.28695 0.30848 0.32088 0.32327 Eigenvalues --- 0.33095 0.33719 0.34262 0.34452 0.34463 Eigenvalues --- 0.34586 0.34694 0.34900 0.35259 0.35340 Eigenvalues --- 0.35372 0.35400 0.35468 0.35553 0.35587 Eigenvalues --- 0.35695 0.35926 0.35981 0.36191 0.36332 Eigenvalues --- 0.37530 0.41220 0.41928 0.42333 0.42433 Eigenvalues --- 0.43399 0.44661 0.45132 0.45657 0.46039 Eigenvalues --- 0.46565 0.46749 0.47260 0.47457 0.47786 Eigenvalues --- 0.49176 0.49373 0.49809 0.50062 0.52311 Eigenvalues --- 0.53132 0.53863 0.55470 0.56578 0.61312 Eigenvalues --- 0.63163 0.67022 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.70015417D-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= 1.40907992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.942472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632790 2.627172 2 9 0 -3.562661 -1.018508 1.751301 3 9 0 -6.953585 -0.906301 -1.481005 4 8 0 -0.769907 0.275813 -1.203406 5 7 0 -2.139052 1.986197 0.764149 6 7 0 1.556394 -1.068327 0.257606 7 7 0 -1.855463 2.696748 -0.349161 8 7 0 -3.726679 3.486141 0.631589 9 7 0 8.613812 0.927539 -1.746044 10 6 0 -1.497874 -0.216070 -0.101650 11 6 0 -0.873039 -1.582425 0.305174 12 6 0 -1.382069 0.793757 1.068263 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802257 -2.536135 -0.888748 15 6 0 0.489376 -1.405799 0.914326 16 6 0 -3.934345 -0.803638 0.467648 17 6 0 -3.417768 -0.208008 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974179 0.158671 20 6 0 -4.752307 -0.367954 -2.134255 21 6 0 -3.261216 2.458865 1.325382 22 6 0 2.411948 -1.233484 2.402317 23 6 0 -5.660315 -0.748649 -1.156150 24 6 0 3.943145 -0.572107 0.491542 25 6 0 -2.836353 3.584684 -0.383244 26 6 0 5.139642 -0.644941 1.221769 27 6 0 3.983057 -0.109427 -0.833028 28 6 0 6.342572 -0.258786 0.652485 29 6 0 5.180600 0.277887 -1.414167 30 6 0 6.368007 0.206163 -0.671381 31 6 0 7.605752 0.603570 -1.263679 32 1 0 -1.530975 -2.008814 1.069279 33 1 0 -0.331594 1.063820 1.198891 34 1 0 -1.765738 0.383477 2.000967 35 1 0 -0.133828 -2.135141 -1.652081 36 1 0 -1.794015 -2.674792 -1.327222 37 1 0 -0.424408 -3.511142 -0.570267 38 1 0 -0.985536 1.225445 -1.277860 39 1 0 -2.686368 0.083515 -2.517738 40 1 0 -5.988707 -1.269877 0.918402 41 1 0 -5.088732 -0.202489 -3.152004 42 1 0 -3.687344 2.035981 2.224073 43 1 0 3.095247 -1.209118 3.239875 44 1 0 -2.900797 4.328129 -1.165653 45 1 0 5.137250 -1.017214 2.241202 46 1 0 3.057628 -0.056165 -1.396368 47 1 0 7.264180 -0.319463 1.222289 48 1 0 5.204283 0.637571 -2.437898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545598 4.266736 6.301771 0.000000 5 N 4.998331 3.468340 6.048718 2.944697 0.000000 6 N 2.562171 5.332760 8.687276 3.058259 4.821101 7 N 5.869747 4.596694 6.344595 2.787309 1.350838 8 N 7.094571 4.644623 5.845470 4.734544 2.188142 9 N 9.345223 12.817372 15.677279 9.421964 11.092606 10 C 3.815762 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105375 6.373430 2.395725 3.814251 12 C 3.593721 2.916475 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423565 2.826789 14 C 3.952751 4.110095 6.391085 2.829683 4.997056 15 C 1.749179 4.155662 7.834843 2.983019 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330792 17 C 6.233269 3.618390 3.615853 2.751134 3.589228 18 C 2.536732 6.255243 9.944618 4.298676 5.638717 19 C 6.554760 2.338538 2.347879 4.869180 4.354463 20 C 7.394406 4.115340 2.358427 4.140100 4.557617 21 C 5.884010 3.516305 5.730074 4.167385 1.340765 22 C 1.712524 6.013817 10.143985 5.040181 5.810468 23 C 7.505983 3.595308 1.342733 4.996783 4.854505 24 C 3.975730 7.623870 11.078870 5.079831 6.603965 25 C 7.016545 5.125737 6.190769 3.986413 2.087559 26 C 4.702747 8.726399 12.394331 6.453839 7.753172 27 C 4.966852 8.027643 10.984763 4.782913 6.665045 28 C 6.077124 9.994910 13.481797 7.370040 8.774415 29 C 6.285557 9.388581 12.192014 5.954239 7.825643 30 C 6.759504 10.295017 13.392456 7.158053 8.809047 31 C 8.184049 11.681382 14.639031 8.382287 10.049126 32 H 2.797427 2.360849 6.092962 3.311170 4.052527 33 H 3.241508 3.883432 7.410397 2.565951 2.075255 34 H 3.293372 2.292778 6.379766 3.357272 2.058590 35 H 4.400756 4.958505 6.931696 2.533497 5.181169 36 H 4.822405 3.917740 5.456406 3.125732 5.120322 37 H 3.893469 4.631580 7.088356 3.855031 5.911125 38 H 5.145117 4.566477 6.340601 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331795 3.832823 40 H 6.972947 2.577325 2.611576 5.841840 5.044369 41 H 8.347111 5.199728 2.601012 4.762148 5.369098 42 H 5.780825 3.093374 5.749170 4.832933 2.128630 43 H 2.449391 6.824949 11.106639 6.073483 6.613406 44 H 7.958220 6.126436 6.627504 4.578578 3.128744 45 H 4.435290 8.713694 12.651301 6.959293 8.009166 46 H 4.893373 7.393386 10.047601 3.846749 5.987033 47 H 6.780742 10.862275 14.484372 8.413377 9.692612 48 H 7.109461 9.856535 12.292800 6.111120 8.123820 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709207 12.825261 0.000000 10 C 3.191232 2.945105 4.383102 10.308155 0.000000 11 C 2.483688 4.438990 5.825819 10.025356 1.556551 12 C 3.571986 2.419622 3.596779 10.385368 1.549793 13 C 4.631447 3.311419 4.125856 11.733507 1.531781 14 C 3.005298 5.365022 6.865237 10.069476 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501127 4.152305 4.297931 12.858992 2.570162 17 C 5.440810 3.592124 4.418169 12.085076 2.544934 18 C 1.375826 5.982606 7.793736 6.859203 4.382412 19 C 6.832240 5.042151 4.744871 14.146701 3.860733 20 C 6.783158 4.579374 4.853437 13.434365 3.840038 21 C 6.065525 2.199277 1.324123 12.361024 3.507288 22 C 2.314959 6.420915 7.943115 7.768014 4.753072 23 C 7.360828 5.196046 4.986823 14.384307 4.326838 24 C 2.448988 6.709401 8.678433 5.391740 5.484827 25 C 6.430974 1.323532 1.353617 11.833171 4.039375 26 C 3.734774 7.909880 9.799275 4.832232 6.781739 27 C 2.828014 6.495926 8.632105 4.832473 5.530541 28 C 4.870194 8.771901 10.743125 3.509821 7.876747 29 C 4.212124 7.516070 9.685951 3.509863 6.824127 30 C 5.063493 8.598389 10.693861 2.592089 7.897781 31 C 6.457885 9.733054 11.845896 1.163537 9.214018 32 H 3.327939 4.925402 5.933567 10.930001 2.141519 33 H 2.999428 2.717553 4.209046 9.418679 2.165580 34 H 4.022885 3.298845 3.917526 11.048582 2.202773 35 H 2.764388 5.292332 7.051421 9.268767 2.819094 36 H 4.039511 5.460204 6.747535 11.021573 2.763158 37 H 3.252122 6.374536 7.830161 10.137740 3.497060 38 H 3.752393 1.945248 4.033684 9.615375 1.929747 39 H 5.199068 3.496015 4.751670 11.357904 2.709197 40 H 7.576662 5.867242 5.274347 15.005381 4.724256 41 H 7.518830 5.168707 5.456808 13.820760 4.711592 42 H 6.403164 3.227062 2.154185 12.973393 3.908261 43 H 3.358843 7.255791 8.682585 7.738169 5.766168 44 H 7.142406 2.102567 2.149676 12.020278 4.873401 45 H 4.093873 8.330758 10.071758 5.636193 7.082066 46 H 2.452307 5.728320 7.917536 5.653417 4.738614 47 H 5.836971 9.733184 11.646052 3.491063 8.862116 48 H 4.845918 7.644805 9.863984 3.491080 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827706 4.486806 17 C 3.560901 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404098 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851554 5.829181 20 C 4.740725 4.792098 2.440266 4.674954 6.151927 21 C 4.803773 2.523864 3.402071 5.991566 5.401067 22 C 3.912915 4.503772 6.154459 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527757 6.982614 5.318030 3.578032 25 C 5.570237 3.465702 4.006478 6.469737 6.135885 26 C 6.153971 6.680279 8.288283 6.583088 4.722118 27 C 5.200663 5.763265 6.971332 5.365747 4.115779 28 C 7.344228 7.807099 9.382642 7.655736 5.970269 29 C 6.562274 7.035425 8.236772 6.632447 5.501296 30 C 7.522330 7.964628 9.362881 7.679851 6.298507 31 C 8.895492 9.287360 10.656655 8.982924 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861022 4.219346 3.076985 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786091 3.728872 39 H 3.745978 3.881371 2.131164 3.614699 4.907389 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623910 5.704604 3.426535 5.379786 7.007016 42 H 4.969442 2.862396 3.711542 6.238399 5.568328 43 H 4.949659 5.364118 7.153275 5.830698 3.498204 44 H 6.419485 4.448450 4.798534 7.183221 6.978361 45 H 6.339656 6.867090 8.570005 6.883418 4.849158 46 H 4.546962 5.148562 6.111448 4.615912 3.709008 47 H 8.285560 8.718979 10.374759 8.627718 6.868256 48 H 7.027565 7.463081 8.476451 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439875 4.090421 6.840414 4.147318 4.709920 22 C 6.648545 7.243170 1.373374 8.011390 8.523859 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085559 25 C 4.602931 4.080645 7.279579 5.198208 4.728664 26 C 9.106653 9.076554 2.508199 10.473420 10.449415 27 C 8.053505 7.460825 2.478564 9.350576 8.835531 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369800 8.619524 3.758545 10.646605 9.979894 30 C 10.414199 9.856198 4.267154 11.731569 11.230806 31 C 11.753790 11.065044 5.695680 13.054224 12.426721 32 H 2.755104 3.857035 4.315346 3.989174 4.830325 33 H 4.123340 4.468692 3.612860 5.446800 5.718614 34 H 2.909153 4.161203 4.713775 4.189101 5.155997 35 H 4.550833 3.809531 4.075211 5.572519 4.968481 36 H 3.362110 2.986565 5.339828 4.148928 3.837225 37 H 4.552747 4.616867 4.323521 5.521842 5.572827 38 H 3.982393 2.866162 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348056 4.591090 7.109997 3.980698 5.089997 43 H 7.567353 8.279020 2.219692 8.921959 9.548452 44 H 5.483697 4.605612 7.994947 5.958413 5.139988 45 H 9.245807 9.484213 2.740928 10.618047 10.833721 46 H 7.274680 6.488069 2.666037 8.525546 7.850910 47 H 11.234362 11.094287 4.655296 12.600712 12.476567 48 H 9.697103 8.688956 4.628185 10.915328 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711881 8.835110 0.000000 24 C 7.860337 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229715 8.000360 0.000000 26 C 8.956492 3.029916 11.059128 1.403617 9.169640 27 C 7.983379 3.768202 9.669934 1.403621 7.768727 28 C 10.003557 4.411548 12.148268 2.425144 10.004882 29 C 9.139258 4.951285 10.892465 2.426007 8.733227 30 C 10.088788 5.212543 12.075893 2.799651 9.809061 31 C 11.324149 6.617393 13.335239 4.228204 10.894943 32 H 4.797862 4.233765 4.857159 5.688928 5.924615 33 H 3.247280 3.775297 6.101355 4.631414 3.889952 34 H 2.645771 4.497633 5.139730 5.981877 4.132603 35 H 6.304818 4.871560 5.719298 4.864145 6.452130 36 H 5.961830 5.803185 4.322912 6.375281 6.415497 37 H 6.876187 4.697754 5.948894 5.370372 7.496880 38 H 3.671091 5.579689 5.075965 5.536594 3.129196 39 H 4.554372 7.206542 3.375023 7.309997 4.103260 40 H 4.637711 8.530787 2.164090 9.965479 5.932822 41 H 5.519928 9.390081 2.146725 9.746120 5.204029 42 H 1.080769 6.922611 4.803403 8.247918 3.149725 43 H 7.584458 1.081201 9.808003 2.945853 8.443424 44 H 3.135173 8.478633 5.778296 8.578937 1.081216 45 H 9.135430 2.738614 11.322612 2.164559 9.573063 46 H 7.325373 4.029019 8.748701 2.148149 7.001516 47 H 10.886399 5.076619 13.148526 3.409852 10.947186 48 H 9.441613 5.892848 11.027419 3.411071 8.806753 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731912 4.911356 6.825858 6.150614 7.008434 34 H 7.024889 6.428306 8.244731 7.741182 8.563334 35 H 6.187826 4.660805 7.125692 5.841442 6.979779 36 H 7.661152 6.340338 8.715525 7.574373 8.680359 37 H 6.510388 5.573729 7.606903 6.817993 7.743738 38 H 6.874903 5.163978 7.722068 6.240006 7.448580 39 H 8.704079 6.881621 9.575450 7.946373 9.241525 40 H 11.150010 10.190693 12.375518 11.514767 12.545695 41 H 11.133072 9.363956 12.047905 10.426410 11.729337 42 H 9.279420 8.531336 10.408413 9.745159 10.622710 43 H 2.927559 4.311157 4.259441 5.312249 5.292627 44 H 9.750890 8.196950 10.477847 9.042964 10.156064 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323314 3.300969 0.000000 34 H 9.926287 2.578025 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727719 0.000000 36 H 9.955266 2.501187 4.743116 4.520028 1.775663 37 H 9.049594 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566721 3.473950 3.486974 39 H 10.381275 4.310391 4.507692 4.621280 3.491026 40 H 13.895344 4.521080 6.125989 4.662509 6.452571 41 H 12.859449 5.808586 6.569946 6.159445 5.525938 42 H 11.905891 4.726928 3.641037 2.544232 6.711952 43 H 6.626650 5.172324 4.590763 5.263119 5.934280 44 H 11.147624 6.857710 4.779915 5.184219 7.047453 45 H 4.583081 6.842653 5.943516 7.047758 6.647681 46 H 4.597639 5.563052 4.413227 5.916083 3.817449 47 H 2.673705 8.957236 7.720739 9.090648 8.141818 48 H 2.673388 8.041601 6.637308 8.267362 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133988 4.672330 2.394605 0.000000 40 H 4.961053 6.180681 6.006823 4.954207 0.000000 41 H 4.505249 6.274430 4.731557 2.501088 4.303193 42 H 6.195787 7.016100 4.496695 5.224830 4.234353 43 H 6.849195 5.674898 6.556662 8.261240 9.376094 44 H 7.091684 8.242643 3.647940 4.459917 6.724296 45 H 7.970173 6.712382 7.409576 9.223238 11.207165 46 H 5.513659 4.974323 4.243082 5.854099 9.416339 47 H 9.700438 8.515543 8.757585 10.637839 13.290397 48 H 7.821862 7.237543 6.324961 7.910482 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432973 7.587230 0.000000 44 H 5.409173 4.166875 9.274822 0.000000 45 H 11.589700 9.337867 2.281218 10.236677 0.000000 46 H 8.334678 7.935951 4.777601 7.401223 4.298879 47 H 13.105059 11.246669 4.716158 11.429311 2.459445 48 H 10.351898 10.136595 6.332093 8.996174 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698392562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155806576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2610 2172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1610 756. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001146 -0.000001723 -0.000001711 2 9 0.000000776 -0.000001215 0.000000959 3 9 -0.000000684 0.000000869 0.000002718 4 8 -0.000000611 0.000000758 0.000000323 5 7 0.000000629 -0.000000532 0.000001903 6 7 0.000000239 -0.000000095 -0.000001414 7 7 -0.000000479 0.000000151 0.000002944 8 7 0.000000126 0.000000035 0.000003796 9 7 -0.000000791 0.000001265 -0.000003428 10 6 0.000000183 -0.000000059 0.000000846 11 6 0.000000263 -0.000000100 -0.000000539 12 6 0.000000506 -0.000000486 0.000001253 13 6 -0.000000061 0.000000304 0.000000863 14 6 -0.000000373 0.000000425 -0.000001280 15 6 0.000000252 -0.000000709 -0.000000780 16 6 0.000000106 -0.000000489 0.000001779 17 6 -0.000000979 0.000001117 0.000001316 18 6 0.000000511 -0.000000720 -0.000001805 19 6 0.000000034 -0.000000166 0.000001804 20 6 -0.000001119 0.000001275 0.000002148 21 6 0.000000891 -0.000001317 0.000003355 22 6 0.000001239 -0.000001579 -0.000001882 23 6 -0.000000314 0.000000796 0.000001987 24 6 0.000000270 -0.000000284 -0.000002239 25 6 -0.000000108 0.000000025 0.000003791 26 6 0.000000695 -0.000000760 -0.000002840 27 6 -0.000000398 0.000000638 -0.000001994 28 6 0.000000271 -0.000000451 -0.000003035 29 6 -0.000000663 0.000000978 -0.000002116 30 6 -0.000000304 0.000000531 -0.000002894 31 6 -0.000000677 0.000000861 -0.000003085 32 1 0.000000532 -0.000000724 -0.000000589 33 1 0.000000483 -0.000000812 0.000000909 34 1 0.000000899 -0.000001427 0.000001081 35 1 -0.000000714 0.000001111 -0.000001336 36 1 -0.000000607 0.000000846 -0.000000901 37 1 -0.000000235 0.000000383 -0.000002081 38 1 -0.000000591 0.000000819 0.000001333 39 1 -0.000001104 0.000001600 0.000001400 40 1 0.000000466 -0.000000686 0.000002028 41 1 -0.000001454 0.000001995 0.000002312 42 1 0.000000881 -0.000001498 0.000003227 43 1 0.000001597 -0.000002098 -0.000002260 44 1 -0.000000602 0.000000737 0.000004227 45 1 0.000001049 -0.000001488 -0.000003044 46 1 -0.000000620 0.000000971 -0.000001433 47 1 0.000000596 -0.000000761 -0.000003604 48 1 -0.000001153 0.000001686 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000081 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 DE= 5.50D-11 DEPred=-1.94D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00158 0.00284 0.00322 0.00387 0.00643 Eigenvalues --- 0.00694 0.01016 0.01219 0.01482 0.01539 Eigenvalues --- 0.01825 0.01910 0.01926 0.02049 0.02063 Eigenvalues --- 0.02123 0.02131 0.02164 0.02171 0.02177 Eigenvalues --- 0.02183 0.02197 0.02206 0.02222 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02279 0.02439 Eigenvalues --- 0.02481 0.02511 0.02743 0.03100 0.04053 Eigenvalues --- 0.04901 0.05097 0.05421 0.05625 0.05659 Eigenvalues --- 0.05681 0.05952 0.06242 0.06698 0.06951 Eigenvalues --- 0.07886 0.08499 0.08782 0.09197 0.12548 Eigenvalues --- 0.14061 0.14833 0.15492 0.15973 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16018 Eigenvalues --- 0.16055 0.16112 0.16212 0.16358 0.17282 Eigenvalues --- 0.17865 0.20327 0.20903 0.21660 0.21999 Eigenvalues --- 0.22497 0.22760 0.23125 0.23934 0.24204 Eigenvalues --- 0.24493 0.24730 0.24964 0.25007 0.25200 Eigenvalues --- 0.25378 0.25846 0.26051 0.26471 0.27442 Eigenvalues --- 0.28140 0.28707 0.30841 0.32052 0.32186 Eigenvalues --- 0.33070 0.33690 0.34263 0.34448 0.34453 Eigenvalues --- 0.34581 0.34678 0.34908 0.35208 0.35339 Eigenvalues --- 0.35368 0.35387 0.35465 0.35552 0.35565 Eigenvalues --- 0.35689 0.35914 0.35974 0.36180 0.36306 Eigenvalues --- 0.37469 0.41094 0.41853 0.42308 0.42433 Eigenvalues --- 0.43395 0.44582 0.45105 0.45544 0.45918 Eigenvalues --- 0.46556 0.46578 0.47168 0.47446 0.47738 Eigenvalues --- 0.48887 0.49285 0.49739 0.50007 0.52376 Eigenvalues --- 0.53008 0.53822 0.55267 0.56518 0.61214 Eigenvalues --- 0.63148 0.66911 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.14653690D-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: 0.33356 0.66644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.664974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632824 2.627171 2 9 0 -3.562656 -1.018489 1.751312 3 9 0 -6.953596 -0.906293 -1.480975 4 8 0 -0.769910 0.275782 -1.203426 5 7 0 -2.139028 1.986199 0.764118 6 7 0 1.556387 -1.068332 0.257609 7 7 0 -1.855440 2.696734 -0.349202 8 7 0 -3.726634 3.486165 0.631558 9 7 0 8.613791 0.927608 -1.746018 10 6 0 -1.497872 -0.216084 -0.101660 11 6 0 -0.873045 -1.582438 0.305177 12 6 0 -1.382054 0.793755 1.068242 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802267 -2.536159 -0.888735 15 6 0 0.489371 -1.405814 0.914328 16 6 0 -3.934345 -0.803630 0.467659 17 6 0 -3.417776 -0.208028 -1.772167 18 6 0 2.655988 -0.964110 1.077921 19 6 0 -5.274483 -0.974165 0.158692 20 6 0 -4.752319 -0.367968 -2.134244 21 6 0 -3.261178 2.458890 1.325358 22 6 0 2.411947 -1.233514 2.402316 23 6 0 -5.660323 -0.748646 -1.156129 24 6 0 3.943137 -0.572107 0.491547 25 6 0 -2.836318 3.584684 -0.383285 26 6 0 5.139642 -0.644995 1.221754 27 6 0 3.983037 -0.109357 -0.833000 28 6 0 6.342569 -0.258823 0.652476 29 6 0 5.180577 0.277974 -1.414133 30 6 0 6.367992 0.206197 -0.671366 31 6 0 7.605734 0.603623 -1.263658 32 1 0 -1.530983 -2.008817 1.069287 33 1 0 -0.331577 1.063811 1.198864 34 1 0 -1.765724 0.383488 2.000951 35 1 0 -0.133833 -2.135177 -1.652071 36 1 0 -1.794026 -2.674813 -1.327211 37 1 0 -0.424427 -3.511167 -0.570244 38 1 0 -0.985531 1.225415 -1.277887 39 1 0 -2.686378 0.083482 -2.517743 40 1 0 -5.988707 -1.269849 0.918430 41 1 0 -5.088748 -0.202513 -3.151993 42 1 0 -3.687304 2.036023 2.224058 43 1 0 3.095249 -1.209153 3.239872 44 1 0 -2.900758 4.328121 -1.165702 45 1 0 5.137258 -1.017327 2.241166 46 1 0 3.057602 -0.056055 -1.396326 47 1 0 7.264184 -0.319543 1.222264 48 1 0 5.204251 0.637713 -2.437845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545616 4.266737 6.301771 0.000000 5 N 4.998354 3.468345 6.048721 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058255 4.821079 7 N 5.869771 4.596698 6.344597 2.787308 1.350838 8 N 7.094593 4.644637 5.845492 4.734548 2.188142 9 N 9.345221 12.817350 15.677277 9.421950 11.092543 10 C 3.815775 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593742 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110100 6.391093 2.829680 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638702 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557620 21 C 5.884030 3.516318 5.730088 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040195 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623857 11.078868 5.079829 6.603934 25 C 7.016569 5.125746 6.190782 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453847 7.753170 27 C 4.966850 8.027619 10.984759 4.782891 6.664969 28 C 6.077123 9.994899 13.481797 7.370043 8.774399 29 C 6.285554 9.388556 12.192011 5.954217 7.825562 30 C 6.759502 10.294998 13.392454 7.158043 8.808995 31 C 8.184047 11.681362 14.639029 8.382274 10.049068 32 H 2.797424 2.360847 6.092957 3.311170 4.052529 33 H 3.241533 3.883432 7.410397 2.565955 2.075255 34 H 3.293392 2.292776 6.379762 3.357273 2.058590 35 H 4.400745 4.958511 6.931710 2.533495 5.181169 36 H 4.822397 3.917750 5.456416 3.125723 5.120324 37 H 3.893450 4.631581 7.088361 3.855030 5.911125 38 H 5.145138 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369100 42 H 5.780844 3.093392 5.749188 4.832938 2.128631 43 H 2.449393 6.824943 11.106638 6.073499 6.613416 44 H 7.958244 6.126445 6.627517 4.578579 3.128744 45 H 4.435290 8.713694 12.651301 6.959309 8.009193 46 H 4.893371 7.393356 10.047595 3.846709 5.986925 47 H 6.780743 10.862269 14.484373 8.413386 9.692612 48 H 7.109459 9.856505 12.292795 6.111087 8.123713 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709141 12.825178 0.000000 10 C 3.191222 2.945104 4.383108 10.308137 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571965 2.419622 3.596779 10.385322 1.549793 13 C 4.631442 3.311421 4.125870 11.733495 1.531781 14 C 3.005307 5.365020 6.865246 10.069497 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501120 4.152307 4.297947 12.858977 2.570162 17 C 5.440810 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832235 5.042153 4.744890 14.146690 3.860733 20 C 6.783158 4.579376 4.853456 13.434364 3.840038 21 C 6.065502 2.199277 1.324123 12.360950 3.507294 22 C 2.314959 6.420926 7.943119 7.768011 4.753077 23 C 7.360826 5.196048 4.986843 14.384302 4.326838 24 C 2.448988 6.709372 8.678397 5.391739 5.484818 25 C 6.430953 1.323532 1.353616 11.833093 4.039379 26 C 3.734770 7.909882 9.799269 4.832232 6.781739 27 C 2.828019 6.495846 8.632018 4.832472 5.530516 28 C 4.870192 8.771889 10.743102 3.509821 7.876742 29 C 4.212127 7.515984 9.685853 3.509862 6.824102 30 C 5.063493 8.598337 10.693796 2.592089 7.897766 31 C 6.457886 9.732993 11.845820 1.163537 9.214001 32 H 3.327940 4.925402 5.933575 10.930004 2.141519 33 H 2.999400 2.717555 4.209044 9.418625 2.165580 34 H 4.022865 3.298845 3.917526 11.048538 2.202772 35 H 2.764394 5.292330 7.051430 9.268787 2.819095 36 H 4.039517 5.460201 6.747548 11.021592 2.763156 37 H 3.252138 6.374534 7.830170 10.137778 3.497060 38 H 3.752382 1.945245 4.033686 9.615343 1.929747 39 H 5.199068 3.496014 4.751682 11.357902 2.709196 40 H 7.576657 5.867246 5.274367 15.005368 4.724257 41 H 7.518833 5.168709 5.456827 13.820764 4.711593 42 H 6.403143 3.227062 2.154185 12.973321 3.908268 43 H 3.358842 7.255806 8.682592 7.738163 5.766176 44 H 7.142385 2.102567 2.149676 12.020195 4.873404 45 H 4.093866 8.330791 10.071786 5.636195 7.082075 46 H 2.452315 5.728202 7.917417 5.653417 4.738577 47 H 5.836968 9.733189 11.646048 3.491064 8.862117 48 H 4.845923 7.644686 9.863854 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404085 5.861206 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183379 6.522070 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153967 6.680276 8.288284 6.583081 4.722116 27 C 5.200667 5.763205 6.971316 5.365781 4.115781 28 C 7.344226 7.807086 9.382640 7.655735 5.970267 29 C 6.562278 7.035364 8.236755 6.632481 5.501299 30 C 7.522331 7.964589 9.362871 7.679868 6.298507 31 C 8.895493 9.287316 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711555 6.238411 5.568326 43 H 4.949660 5.364127 7.153279 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339648 6.867110 8.570010 6.883392 4.849152 46 H 4.546970 5.148477 6.111425 4.615967 3.709013 47 H 8.285557 8.718979 10.374760 8.627708 6.868254 48 H 7.027571 7.463002 8.476429 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090432 6.840395 4.147333 4.709933 22 C 6.648543 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085560 25 C 4.602941 4.080655 7.279565 5.198220 4.728676 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053488 7.460817 2.478564 9.350563 8.835528 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369782 8.619516 3.758545 10.646592 9.979891 30 C 10.414186 9.856196 4.267153 11.731559 11.230805 31 C 11.753776 11.065041 5.695680 13.054214 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612842 5.446800 5.718615 34 H 2.909149 4.161200 4.713761 4.189097 5.155994 35 H 4.550842 3.809542 4.075212 5.572530 4.968494 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521846 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348074 4.591103 7.109978 3.980717 5.090012 43 H 7.567351 8.279027 2.219691 8.921957 9.548457 44 H 5.483707 4.605622 7.994934 5.958425 5.140000 45 H 9.245809 9.484219 2.740926 10.618047 10.833726 46 H 7.274657 6.488056 2.666037 8.525529 7.850903 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697080 8.688944 4.628184 10.915311 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860302 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229727 8.000328 0.000000 26 C 8.956485 3.029918 11.059129 1.403617 9.169638 27 C 7.983298 3.768198 9.669927 1.403621 7.768640 28 C 10.003534 4.411548 12.148268 2.425143 10.004864 29 C 9.139170 4.951282 10.892458 2.426007 8.733131 30 C 10.088729 5.212540 12.075889 2.799650 9.809000 31 C 11.324081 6.617391 13.335234 4.228203 10.894871 32 H 4.797869 4.233764 4.857155 5.688929 5.924619 33 H 3.247277 3.775304 6.101355 4.631383 3.889952 34 H 2.645771 4.497635 5.139726 5.981853 4.132603 35 H 6.304825 4.871554 5.719311 4.864151 6.452135 36 H 5.961842 5.803182 4.322921 6.375287 6.415502 37 H 6.876194 4.697747 5.948899 5.370390 7.496884 38 H 3.671092 5.579703 5.075966 5.536583 3.129197 39 H 4.554381 7.206551 3.375023 7.310000 4.103268 40 H 4.637726 8.530781 2.164090 9.965471 5.932833 41 H 5.519941 9.390087 2.146725 9.746124 5.204041 42 H 1.080769 6.922609 4.803421 8.247883 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778309 8.578905 1.081216 45 H 9.135454 2.738618 11.322613 2.164558 9.573096 46 H 7.325264 4.029014 8.748691 2.148149 7.001394 47 H 10.886394 5.076620 13.148528 3.409852 10.947187 48 H 9.441497 5.892844 11.027409 3.411071 8.806622 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731909 4.911281 6.825843 6.150539 7.008387 34 H 7.024885 6.428252 8.244718 7.741126 8.563297 35 H 6.187815 4.660841 7.125688 5.841478 6.979795 36 H 7.661144 6.340367 8.715523 7.574404 8.680373 37 H 6.510381 5.573785 7.606906 6.818050 7.743769 38 H 6.874910 5.163933 7.722067 6.239959 7.448555 39 H 8.704086 6.881616 9.575456 7.946368 9.241525 40 H 11.150005 10.190678 12.375511 11.514752 12.545683 41 H 11.133078 9.363957 12.047912 10.426412 11.729341 42 H 9.279410 8.531260 10.408389 9.745075 10.622652 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750890 8.196861 10.477830 9.042863 10.156001 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323262 3.300970 0.000000 34 H 9.926246 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501188 4.743113 4.520030 1.775663 37 H 9.049630 2.483865 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621277 3.491035 40 H 13.895331 4.521077 6.125988 4.662506 6.452582 41 H 12.859454 5.808582 6.569948 6.159441 5.525952 42 H 11.905824 4.726939 3.641034 2.544233 6.711963 43 H 6.626644 5.172323 4.590774 5.263125 5.934273 44 H 11.147549 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842645 5.943541 7.047776 6.647652 46 H 4.597639 5.563060 4.413122 5.916009 3.817513 47 H 2.673705 8.957233 7.720738 9.090646 8.141805 48 H 2.673388 8.041608 6.637213 8.267290 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195805 7.016111 4.496697 5.224839 4.234373 43 H 6.849191 5.674890 6.556679 8.261250 9.376088 44 H 7.091687 8.242646 3.647939 4.459925 6.724307 45 H 7.970148 6.712347 7.409600 9.223247 11.207163 46 H 5.513707 4.974407 4.243008 5.854089 9.416321 47 H 9.700427 8.515532 8.757594 10.637847 13.290392 48 H 7.821905 7.237620 6.324895 7.910473 11.840003 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409186 4.166874 9.274836 0.000000 45 H 11.589706 9.337888 2.281231 10.236712 0.000000 46 H 8.334677 7.935851 4.777592 7.401097 4.298879 47 H 13.105066 11.246661 4.716161 11.429314 2.459447 48 H 10.351899 10.136487 6.332083 8.996034 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700568670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157983197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3251 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1479 402. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001290 -0.000001727 -0.000001377 2 9 0.000000842 -0.000001211 0.000001048 3 9 -0.000000710 0.000000879 0.000002677 4 8 -0.000000564 0.000000774 0.000000599 5 7 0.000000151 -0.000000438 0.000002422 6 7 0.000000069 -0.000000188 -0.000001459 7 7 -0.000000118 0.000000163 0.000002698 8 7 0.000000195 -0.000000586 0.000004238 9 7 -0.000000875 0.000001200 -0.000003374 10 6 -0.000000109 0.000000030 0.000000573 11 6 0.000000142 -0.000000245 -0.000000637 12 6 0.000000513 -0.000000742 0.000001203 13 6 -0.000000279 0.000000241 0.000001137 14 6 -0.000000384 0.000000579 -0.000001269 15 6 0.000000517 -0.000000590 -0.000001143 16 6 0.000000293 -0.000000320 0.000001176 17 6 -0.000000722 0.000001106 0.000001632 18 6 0.000000496 -0.000000695 -0.000001875 19 6 0.000000130 -0.000000186 0.000001902 20 6 -0.000000950 0.000001355 0.000001973 21 6 0.000000686 -0.000000993 0.000003171 22 6 0.000001102 -0.000001588 -0.000001817 23 6 -0.000000554 0.000000662 0.000002254 24 6 0.000000322 -0.000000282 -0.000002185 25 6 -0.000000122 0.000000252 0.000003580 26 6 0.000000594 -0.000000750 -0.000002786 27 6 -0.000000390 0.000000570 -0.000001938 28 6 0.000000294 -0.000000368 -0.000003102 29 6 -0.000000635 0.000000968 -0.000002238 30 6 -0.000000342 0.000000487 -0.000002819 31 6 -0.000000493 0.000000941 -0.000003185 32 1 0.000000552 -0.000000737 -0.000000577 33 1 0.000000562 -0.000000805 0.000000887 34 1 0.000000962 -0.000001331 0.000001085 35 1 -0.000000752 0.000001062 -0.000001302 36 1 -0.000000564 0.000000840 -0.000000884 37 1 -0.000000217 0.000000354 -0.000002087 38 1 -0.000000591 0.000000809 0.000001286 39 1 -0.000001194 0.000001614 0.000001340 40 1 0.000000450 -0.000000689 0.000001993 41 1 -0.000001481 0.000002009 0.000002258 42 1 0.000001061 -0.000001478 0.000003013 43 1 0.000001546 -0.000002114 -0.000002219 44 1 -0.000000596 0.000000754 0.000004214 45 1 0.000001068 -0.000001413 -0.000003055 46 1 -0.000000657 0.000000923 -0.000001449 47 1 0.000000595 -0.000000724 -0.000003581 48 1 -0.000001136 0.000001628 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001463 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 0.000000035 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= -6.78D-11 DEPred=-4.66D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00114 0.00225 0.00351 0.00372 0.00650 Eigenvalues --- 0.00692 0.01020 0.01262 0.01475 0.01540 Eigenvalues --- 0.01823 0.01911 0.01928 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02171 0.02179 Eigenvalues --- 0.02185 0.02197 0.02206 0.02222 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02282 0.02445 Eigenvalues --- 0.02484 0.02511 0.02741 0.03086 0.04072 Eigenvalues --- 0.04906 0.05161 0.05445 0.05628 0.05661 Eigenvalues --- 0.05681 0.05955 0.06250 0.06707 0.06926 Eigenvalues --- 0.07880 0.08544 0.08791 0.09211 0.12633 Eigenvalues --- 0.14469 0.14875 0.15657 0.15977 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16011 0.16020 Eigenvalues --- 0.16055 0.16114 0.16241 0.16360 0.17298 Eigenvalues --- 0.17896 0.20345 0.20938 0.21832 0.22047 Eigenvalues --- 0.22545 0.22776 0.23235 0.23956 0.24241 Eigenvalues --- 0.24569 0.24741 0.24972 0.25004 0.25223 Eigenvalues --- 0.25405 0.25873 0.26089 0.26544 0.27473 Eigenvalues --- 0.28126 0.28729 0.30872 0.32106 0.32371 Eigenvalues --- 0.33098 0.33730 0.34267 0.34452 0.34463 Eigenvalues --- 0.34580 0.34699 0.34902 0.35278 0.35341 Eigenvalues --- 0.35374 0.35407 0.35467 0.35553 0.35603 Eigenvalues --- 0.35679 0.35922 0.35987 0.36193 0.36354 Eigenvalues --- 0.37489 0.41237 0.41894 0.42363 0.42609 Eigenvalues --- 0.43408 0.44671 0.45229 0.45775 0.46103 Eigenvalues --- 0.46569 0.46786 0.47296 0.47463 0.47783 Eigenvalues --- 0.49164 0.49403 0.49864 0.50148 0.52336 Eigenvalues --- 0.53272 0.53859 0.55740 0.56626 0.61279 Eigenvalues --- 0.63170 0.67192 1.26561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.27458967D-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: 0.69097 0.30903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 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-0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.550741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632813 2.627172 2 9 0 -3.562658 -1.018498 1.751308 3 9 0 -6.953592 -0.906297 -1.480986 4 8 0 -0.769909 0.275792 -1.203419 5 7 0 -2.139036 1.986198 0.764128 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855448 2.696739 -0.349188 8 7 0 -3.726648 3.486160 0.631569 9 7 0 8.613798 0.927584 -1.746028 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582433 0.305177 12 6 0 -1.382060 0.793756 1.068249 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888738 15 6 0 0.489372 -1.405808 0.914328 16 6 0 -3.934346 -0.803634 0.467655 17 6 0 -3.417773 -0.208022 -1.772168 18 6 0 2.655990 -0.964105 1.077921 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752315 -0.367964 -2.134248 21 6 0 -3.261191 2.458883 1.325366 22 6 0 2.411948 -1.233505 2.402316 23 6 0 -5.660320 -0.748648 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836328 3.584685 -0.383272 26 6 0 5.139642 -0.644978 1.221758 27 6 0 3.983043 -0.109379 -0.833009 28 6 0 6.342570 -0.258812 0.652478 29 6 0 5.180584 0.277946 -1.414144 30 6 0 6.367997 0.206185 -0.671372 31 6 0 7.605740 0.603605 -1.263665 32 1 0 -1.530980 -2.008816 1.069285 33 1 0 -0.331584 1.063814 1.198875 34 1 0 -1.765731 0.383484 2.000956 35 1 0 -0.133831 -2.135165 -1.652073 36 1 0 -1.794022 -2.674807 -1.327213 37 1 0 -0.424420 -3.511158 -0.570250 38 1 0 -0.985533 1.225425 -1.277878 39 1 0 -2.686375 0.083493 -2.517741 40 1 0 -5.988707 -1.269861 0.918419 41 1 0 -5.088742 -0.202505 -3.151997 42 1 0 -3.687318 2.036012 2.224063 43 1 0 3.095249 -1.209142 3.239873 44 1 0 -2.900769 4.328125 -1.165686 45 1 0 5.137256 -1.017292 2.241177 46 1 0 3.057610 -0.056090 -1.396339 47 1 0 7.264183 -0.319518 1.222271 48 1 0 5.204260 0.637667 -2.437862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998347 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869764 4.596698 6.344597 2.787308 1.350838 8 N 7.094587 4.644636 5.845489 4.734548 2.188142 9 N 9.345221 12.817358 15.677277 9.421954 11.092565 10 C 3.815771 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593737 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391090 2.829681 4.997056 15 C 1.749178 4.155659 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298679 5.638708 19 C 6.554761 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884025 3.516317 5.730086 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040191 5.810474 23 C 7.505984 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016562 5.125746 6.190780 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453844 7.753172 27 C 4.966851 8.027627 10.984760 4.782898 6.664994 28 C 6.077123 9.994904 13.481797 7.370042 8.774405 29 C 6.285555 9.388564 12.192011 5.954224 7.825589 30 C 6.759502 10.295005 13.392454 7.158046 8.809013 31 C 8.184047 11.681370 14.639030 8.382278 10.049088 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241525 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292777 6.379762 3.357273 2.058590 35 H 4.400748 4.958508 6.931705 2.533496 5.181169 36 H 4.822399 3.917745 5.456413 3.125726 5.120323 37 H 3.893455 4.631580 7.088359 3.855031 5.911126 38 H 5.145131 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044373 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093390 5.749184 4.832937 2.128631 43 H 2.449392 6.824947 11.106640 6.073494 6.613415 44 H 7.958237 6.126445 6.627516 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959304 8.009186 46 H 4.893371 7.393366 10.047596 3.846722 5.986960 47 H 6.780743 10.862272 14.484373 8.413383 9.692614 48 H 7.109460 9.856515 12.292795 6.111097 8.123748 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709163 12.825205 0.000000 10 C 3.191225 2.945104 4.383107 10.308143 0.000000 11 C 2.483687 4.438989 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125868 11.733499 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982598 7.793725 6.859202 4.382410 19 C 6.832237 5.042154 4.744888 14.146693 3.860733 20 C 6.783158 4.579375 4.853453 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360974 3.507293 22 C 2.314959 6.420923 7.943119 7.768012 4.753076 23 C 7.360826 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484821 25 C 6.430960 1.323532 1.353616 11.833118 4.039378 26 C 3.734771 7.909882 9.799272 4.832232 6.781740 27 C 2.828017 6.495872 8.632046 4.832472 5.530525 28 C 4.870193 8.771893 10.743110 3.509821 7.876744 29 C 4.212126 7.516012 9.685884 3.509862 6.824110 30 C 5.063493 8.598354 10.693817 2.592089 7.897771 31 C 6.457886 9.733013 11.845845 1.163537 9.214007 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999410 2.717555 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917526 11.048554 2.202772 35 H 2.764392 5.292331 7.051428 9.268779 2.819094 36 H 4.039515 5.460202 6.747546 11.021585 2.763157 37 H 3.252132 6.374535 7.830168 10.137765 3.497060 38 H 3.752385 1.945246 4.033686 9.615353 1.929747 39 H 5.199067 3.496014 4.751679 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005372 4.724257 41 H 7.518832 5.168708 5.456823 13.820762 4.711593 42 H 6.403151 3.227062 2.154185 12.973345 3.908267 43 H 3.358842 7.255802 8.682591 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020221 4.873404 45 H 4.093868 8.330782 10.071778 5.636194 7.082072 46 H 2.452313 5.728239 7.917455 5.653417 4.738589 47 H 5.836969 9.733189 11.646050 3.491064 8.862117 48 H 4.845922 7.644725 9.863896 3.491079 7.148800 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404091 5.861208 4.277685 2.217227 19 C 4.445685 4.370793 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153968 6.680279 8.288284 6.583082 4.722117 27 C 5.200666 5.763225 6.971321 5.365770 4.115780 28 C 7.344227 7.807092 9.382641 7.655735 5.970267 29 C 6.562277 7.035385 8.236761 6.632470 5.501298 30 C 7.522331 7.964603 9.362875 7.679862 6.298507 31 C 8.895492 9.287332 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711553 6.238409 5.568328 43 H 4.949659 5.364126 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339651 6.867106 8.570009 6.883400 4.849154 46 H 4.546968 5.148505 6.111432 4.615949 3.709012 47 H 8.285558 8.718981 10.374760 8.627710 6.868254 48 H 7.027569 7.463029 8.476435 6.967872 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090430 6.840402 4.147331 4.709931 22 C 6.648544 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602941 4.080654 7.279570 5.198219 4.728674 26 C 9.106651 9.076557 2.508199 10.473419 10.449418 27 C 8.053493 7.460819 2.478564 9.350567 8.835528 28 C 10.293007 10.057126 3.777475 11.649528 11.440028 29 C 9.369788 8.619518 3.758545 10.646596 9.979891 30 C 10.414191 9.856196 4.267154 11.731562 11.230805 31 C 11.753781 11.065042 5.695680 13.054217 12.426720 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550838 3.809538 4.075211 5.572526 4.968489 36 H 3.362116 2.986567 5.339829 4.148935 3.837229 37 H 4.552748 4.616869 4.323525 5.521844 5.572830 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591100 7.109985 3.980714 5.090009 43 H 7.567353 8.279025 2.219692 8.921959 9.548457 44 H 5.483707 4.605620 7.994938 5.958424 5.139999 45 H 9.245809 9.484217 2.740926 10.618048 10.833724 46 H 7.274664 6.488059 2.666037 8.525534 7.850904 47 H 11.234361 11.094291 4.655296 12.600712 12.476570 48 H 9.697087 8.688947 4.628185 10.915316 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860314 2.536345 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000338 0.000000 26 C 8.956488 3.029917 11.059129 1.403617 9.169639 27 C 7.983325 3.768200 9.669929 1.403621 7.768668 28 C 10.003543 4.411548 12.148268 2.425143 10.004870 29 C 9.139199 4.951283 10.892459 2.426007 8.733161 30 C 10.088749 5.212541 12.075890 2.799651 9.809019 31 C 11.324103 6.617392 13.335235 4.228203 10.894894 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631395 3.889952 34 H 2.645771 4.497637 5.139727 5.981863 4.132603 35 H 6.304823 4.871555 5.719306 4.864149 6.452134 36 H 5.961840 5.803182 4.322918 6.375285 6.415502 37 H 6.876193 4.697748 5.948897 5.370383 7.496883 38 H 3.671092 5.579699 5.075966 5.536587 3.129197 39 H 4.554378 7.206548 3.375023 7.309998 4.103266 40 H 4.637724 8.530784 2.164090 9.965474 5.932833 41 H 5.519938 9.390086 2.146725 9.746122 5.204039 42 H 1.080769 6.922612 4.803418 8.247896 3.149725 43 H 7.584463 1.081201 9.808005 2.945851 8.443434 44 H 3.135173 8.478640 5.778308 8.578915 1.081216 45 H 9.135448 2.738616 11.322613 2.164559 9.573086 46 H 7.325299 4.029016 8.748694 2.148149 7.001432 47 H 10.886397 5.076620 13.148528 3.409852 10.947187 48 H 9.441535 5.892845 11.027411 3.411071 8.806664 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731912 4.911307 6.825850 6.150565 7.008404 34 H 7.024889 6.428271 8.244725 7.741146 8.563311 35 H 6.187817 4.660829 7.125688 5.841466 6.979789 36 H 7.661146 6.340358 8.715523 7.574393 8.680368 37 H 6.510382 5.573767 7.606904 6.818031 7.743758 38 H 6.874908 5.163947 7.722067 6.239974 7.448563 39 H 8.704083 6.881617 9.575454 7.946369 9.241524 40 H 11.150007 10.190683 12.375514 11.514757 12.545688 41 H 11.133076 9.363956 12.047909 10.426410 11.729339 42 H 9.279415 8.531285 10.408398 9.745103 10.622672 43 H 2.927561 4.311151 4.259441 5.312244 5.292624 44 H 9.750890 8.196889 10.477835 9.042895 10.156020 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926262 2.578026 1.778471 0.000000 35 H 8.219044 3.061663 4.289577 4.727718 0.000000 36 H 9.955277 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855766 1.774300 38 H 8.613758 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310389 4.507693 4.621277 3.491032 40 H 13.895336 4.521078 6.125989 4.662506 6.452577 41 H 12.859451 5.808584 6.569947 6.159441 5.525947 42 H 11.905847 4.726937 3.641034 2.544233 6.711960 43 H 6.626646 5.172323 4.590772 5.263126 5.934275 44 H 11.147572 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842648 5.943535 7.047773 6.647661 46 H 4.597639 5.563057 4.413157 5.916034 3.817493 47 H 2.673705 8.957234 7.720741 9.090650 8.141808 48 H 2.673388 8.041606 6.637246 8.267315 6.066406 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672331 2.394605 0.000000 40 H 4.961060 6.180683 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224837 4.234370 43 H 6.849192 5.674891 6.556674 8.261247 9.376092 44 H 7.091688 8.242646 3.647940 4.459923 6.724307 45 H 7.970156 6.712357 7.409593 9.223244 11.207165 46 H 5.513691 4.974380 4.243031 5.854091 9.416326 47 H 9.700430 8.515534 8.757592 10.637844 13.290395 48 H 7.821891 7.237594 6.324916 7.910475 11.840009 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587233 0.000000 44 H 5.409184 4.166875 9.274832 0.000000 45 H 11.589704 9.337883 2.281227 10.236701 0.000000 46 H 8.334676 7.935884 4.777595 7.401136 4.298879 47 H 13.105064 11.246666 4.716160 11.429313 2.459446 48 H 10.351898 10.136522 6.332086 8.996078 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698162540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155577049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001243 -0.000001749 -0.000001379 2 9 0.000000849 -0.000001210 0.000001051 3 9 -0.000000646 0.000000888 0.000002702 4 8 -0.000000543 0.000000736 0.000000542 5 7 0.000000317 -0.000000683 0.000002525 6 7 0.000000230 -0.000000139 -0.000001407 7 7 -0.000000047 0.000000262 0.000002473 8 7 0.000000447 -0.000000600 0.000004063 9 7 -0.000000794 0.000001242 -0.000003413 10 6 0.000000002 0.000000008 0.000000578 11 6 0.000000137 -0.000000202 -0.000000627 12 6 0.000000532 -0.000000806 0.000001171 13 6 -0.000000178 0.000000288 0.000001170 14 6 -0.000000370 0.000000553 -0.000001284 15 6 0.000000494 -0.000000613 -0.000001095 16 6 0.000000166 -0.000000376 0.000001367 17 6 -0.000000854 0.000001118 0.000001440 18 6 0.000000436 -0.000000712 -0.000001909 19 6 0.000000112 -0.000000169 0.000001855 20 6 -0.000000999 0.000001330 0.000002026 21 6 0.000000444 -0.000000710 0.000003099 22 6 0.000001167 -0.000001559 -0.000001910 23 6 -0.000000540 0.000000685 0.000002180 24 6 0.000000270 -0.000000297 -0.000002186 25 6 -0.000000452 0.000000286 0.000003839 26 6 0.000000586 -0.000000766 -0.000002810 27 6 -0.000000390 0.000000584 -0.000001915 28 6 0.000000323 -0.000000368 -0.000003141 29 6 -0.000000615 0.000000978 -0.000002194 30 6 -0.000000269 0.000000518 -0.000002855 31 6 -0.000000692 0.000000866 -0.000003090 32 1 0.000000522 -0.000000739 -0.000000564 33 1 0.000000595 -0.000000791 0.000000884 34 1 0.000000929 -0.000001359 0.000001117 35 1 -0.000000744 0.000001073 -0.000001304 36 1 -0.000000587 0.000000841 -0.000000889 37 1 -0.000000220 0.000000359 -0.000002076 38 1 -0.000000616 0.000000840 0.000001319 39 1 -0.000001153 0.000001614 0.000001341 40 1 0.000000459 -0.000000682 0.000001996 41 1 -0.000001464 0.000002002 0.000002280 42 1 0.000001062 -0.000001519 0.000003069 43 1 0.000001542 -0.000002110 -0.000002223 44 1 -0.000000554 0.000000679 0.000004249 45 1 0.000001068 -0.000001442 -0.000003053 46 1 -0.000000644 0.000000943 -0.000001433 47 1 0.000000583 -0.000000746 -0.000003592 48 1 -0.000001146 0.000001655 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000028 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= 5.23D-11 DEPred=-8.55D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00261 0.00330 0.00363 0.00639 Eigenvalues --- 0.00692 0.01015 0.01220 0.01476 0.01539 Eigenvalues --- 0.01823 0.01911 0.01925 0.02048 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02171 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02279 0.02443 Eigenvalues --- 0.02484 0.02511 0.02739 0.03093 0.04064 Eigenvalues --- 0.04909 0.05138 0.05422 0.05622 0.05661 Eigenvalues --- 0.05681 0.05951 0.06248 0.06700 0.06935 Eigenvalues --- 0.07881 0.08508 0.08788 0.09199 0.12529 Eigenvalues --- 0.13908 0.14821 0.15583 0.15971 0.15999 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16020 Eigenvalues --- 0.16053 0.16113 0.16205 0.16363 0.17286 Eigenvalues --- 0.17865 0.20366 0.20861 0.21766 0.22014 Eigenvalues --- 0.22496 0.22768 0.23122 0.23937 0.24225 Eigenvalues --- 0.24519 0.24734 0.24955 0.25004 0.25235 Eigenvalues --- 0.25378 0.25845 0.26082 0.26459 0.27438 Eigenvalues --- 0.28153 0.28704 0.30864 0.32122 0.32180 Eigenvalues --- 0.33094 0.33719 0.34261 0.34449 0.34453 Eigenvalues --- 0.34578 0.34693 0.34913 0.35220 0.35340 Eigenvalues --- 0.35368 0.35392 0.35468 0.35553 0.35579 Eigenvalues --- 0.35697 0.35916 0.35969 0.36214 0.36319 Eigenvalues --- 0.37574 0.40933 0.41808 0.42340 0.42440 Eigenvalues --- 0.43407 0.44577 0.45139 0.45702 0.46007 Eigenvalues --- 0.46549 0.46597 0.47146 0.47441 0.47759 Eigenvalues --- 0.48924 0.49388 0.49762 0.50038 0.52356 Eigenvalues --- 0.53237 0.53865 0.55330 0.56543 0.61269 Eigenvalues --- 0.63148 0.66916 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.57148698D-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= 1.44168641D-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 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 0.00000 0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 -0.00000 -1.01161 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D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.062313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632829 2.627170 2 9 0 -3.562653 -1.018483 1.751316 3 9 0 -6.953599 -0.906290 -1.480967 4 8 0 -0.769911 0.275775 -1.203432 5 7 0 -2.139022 1.986199 0.764111 6 7 0 1.556386 -1.068334 0.257609 7 7 0 -1.855435 2.696731 -0.349210 8 7 0 -3.726626 3.486167 0.631550 9 7 0 8.613788 0.927621 -1.746011 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305178 12 6 0 -1.382050 0.793755 1.068237 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536165 -0.888733 15 6 0 0.489370 -1.405817 0.914328 16 6 0 -3.934345 -0.803627 0.467662 17 6 0 -3.417778 -0.208033 -1.772167 18 6 0 2.655986 -0.964112 1.077921 19 6 0 -5.274484 -0.974160 0.158697 20 6 0 -4.752322 -0.367972 -2.134241 21 6 0 -3.261171 2.458893 1.325352 22 6 0 2.411946 -1.233518 2.402316 23 6 0 -5.660325 -0.748645 -1.156123 24 6 0 3.943136 -0.572107 0.491548 25 6 0 -2.836311 3.584682 -0.383295 26 6 0 5.139642 -0.645009 1.221750 27 6 0 3.983032 -0.109339 -0.832993 28 6 0 6.342569 -0.258834 0.652474 29 6 0 5.180572 0.277995 -1.414124 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605731 0.603634 -1.263652 32 1 0 -1.530985 -2.008817 1.069288 33 1 0 -0.331572 1.063809 1.198856 34 1 0 -1.765719 0.383490 2.000948 35 1 0 -0.133835 -2.135185 -1.652069 36 1 0 -1.794028 -2.674818 -1.327208 37 1 0 -0.424430 -3.511172 -0.570240 38 1 0 -0.985530 1.225409 -1.277894 39 1 0 -2.686381 0.083473 -2.517744 40 1 0 -5.988707 -1.269841 0.918438 41 1 0 -5.088753 -0.202519 -3.151989 42 1 0 -3.687297 2.036029 2.224053 43 1 0 3.095248 -1.209156 3.239872 44 1 0 -2.900751 4.328118 -1.165713 45 1 0 5.137260 -1.017357 2.241156 46 1 0 3.057596 -0.056026 -1.396315 47 1 0 7.264186 -0.319565 1.222258 48 1 0 5.204244 0.637748 -2.437832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998356 3.468344 6.048721 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821074 7 N 5.869775 4.596697 6.344598 2.787308 1.350838 8 N 7.094595 4.644635 5.845491 4.734548 2.188142 9 N 9.345220 12.817345 15.677277 9.421948 11.092530 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593745 2.916476 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110102 6.391095 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983026 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298682 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884032 3.516316 5.730088 4.167388 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623853 11.078868 5.079829 6.603928 25 C 7.016572 5.125745 6.190782 3.986415 2.087559 26 C 4.702747 8.726390 12.394331 6.453849 7.753170 27 C 4.966849 8.027613 10.984758 4.782887 6.664951 28 C 6.077123 9.994897 13.481798 7.370045 8.774396 29 C 6.285554 9.388550 12.192011 5.954213 7.825543 30 C 6.759501 10.294993 13.392454 7.158041 8.808984 31 C 8.184046 11.681357 14.639030 8.382273 10.049056 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241538 3.883431 7.410398 2.565955 2.075255 34 H 3.293393 2.292776 6.379762 3.357273 2.058590 35 H 4.400744 4.958513 6.931714 2.533495 5.181169 36 H 4.822396 3.917753 5.456419 3.125722 5.120324 37 H 3.893447 4.631583 7.088362 3.855030 5.911125 38 H 5.145141 4.566479 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832824 40 H 6.972941 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369101 42 H 5.780845 3.093389 5.749186 4.832937 2.128630 43 H 2.449393 6.824940 11.106637 6.073502 6.613416 44 H 7.958247 6.126444 6.627518 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959314 8.009200 46 H 4.893370 7.393349 10.047594 3.846700 5.986899 47 H 6.780742 10.862267 14.484374 8.413389 9.692614 48 H 7.109458 9.856498 12.292795 6.111080 8.123688 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709128 12.825162 0.000000 10 C 3.191221 2.945104 4.383108 10.308133 0.000000 11 C 2.483688 4.438989 5.825825 10.025358 1.556551 12 C 3.571959 2.419622 3.596779 10.385311 1.549793 13 C 4.631441 3.311421 4.125869 11.733493 1.531781 14 C 3.005308 5.365020 6.865247 10.069502 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501119 4.152307 4.297946 12.858974 2.570162 17 C 5.440810 3.592127 4.418185 12.085072 2.544934 18 C 1.375826 5.982591 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744889 14.146688 3.860733 20 C 6.783159 4.579377 4.853457 13.434365 3.840038 21 C 6.065497 2.199277 1.324123 12.360935 3.507294 22 C 2.314959 6.420926 7.943118 7.768010 4.753078 23 C 7.360826 5.196048 4.986843 14.384302 4.326838 24 C 2.448989 6.709366 8.678389 5.391739 5.484816 25 C 6.430949 1.323532 1.353616 11.833078 4.039379 26 C 3.734769 7.909883 9.799269 4.832232 6.781739 27 C 2.828020 6.495827 8.631998 4.832472 5.530511 28 C 4.870191 8.771887 10.743099 3.509821 7.876742 29 C 4.212128 7.515964 9.685832 3.509862 6.824096 30 C 5.063493 8.598326 10.693784 2.592089 7.897763 31 C 6.457886 9.732981 11.845806 1.163537 9.213997 32 H 3.327940 4.925403 5.933575 10.930004 2.141519 33 H 2.999394 2.717555 4.209044 9.418612 2.165580 34 H 4.022860 3.298845 3.917527 11.048526 2.202772 35 H 2.764396 5.292331 7.051431 9.268792 2.819095 36 H 4.039518 5.460201 6.747549 11.021597 2.763156 37 H 3.252141 6.374535 7.830170 10.137787 3.497060 38 H 3.752380 1.945245 4.033686 9.615337 1.929747 39 H 5.199069 3.496016 4.751683 11.357904 2.709196 40 H 7.576656 5.867245 5.274365 15.005365 4.724257 41 H 7.518834 5.168710 5.456828 13.820767 4.711593 42 H 6.403138 3.227062 2.154185 12.973306 3.908268 43 H 3.358842 7.255807 8.682590 7.738161 5.766176 44 H 7.142381 2.102567 2.149676 12.020180 4.873405 45 H 4.093864 8.330800 10.071795 5.636195 7.082077 46 H 2.452318 5.728174 7.917389 5.653417 4.738569 47 H 5.836967 9.733192 11.646050 3.491063 8.862118 48 H 4.845925 7.644659 9.863825 3.491079 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486802 17 C 3.560902 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803777 2.523864 3.402082 5.991575 5.401063 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527725 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153966 6.680275 8.288284 6.583079 4.722115 27 C 5.200669 5.763190 6.971312 5.365790 4.115782 28 C 7.344226 7.807083 9.382640 7.655735 5.970266 29 C 6.562280 7.035349 8.236752 6.632490 5.501299 30 C 7.522331 7.964579 9.362870 7.679873 6.298507 31 C 8.895493 9.287306 10.656642 8.982949 7.708702 32 H 1.094781 2.806526 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076977 35 H 2.163971 4.187695 3.522251 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703084 3.786089 3.728876 39 H 3.745977 3.881371 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969448 2.862398 3.711554 6.238411 5.568324 43 H 4.949660 5.364126 7.153278 5.830692 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339646 6.867115 8.570011 6.883386 4.849150 46 H 4.546973 5.148456 6.111420 4.615982 3.709015 47 H 8.285556 8.718979 10.374761 8.627705 6.868253 48 H 7.027573 7.462983 8.476424 6.967900 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090432 6.840390 4.147332 4.709933 22 C 6.648541 7.243177 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602941 4.080656 7.279562 5.198219 4.728677 26 C 9.106649 9.076560 2.508199 10.473416 10.449420 27 C 8.053484 7.460816 2.478564 9.350560 8.835528 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369778 8.619515 3.758544 10.646589 9.979891 30 C 10.414184 9.856196 4.267153 11.731557 11.230807 31 C 11.753773 11.065041 5.695679 13.054212 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612837 5.446800 5.718616 34 H 2.909149 4.161201 4.713755 4.189097 5.155994 35 H 4.550845 3.809544 4.075213 5.572534 4.968497 36 H 3.362123 2.986567 5.339831 4.148943 3.837231 37 H 4.552751 4.616870 4.323531 5.521847 5.572832 38 H 3.982394 2.866163 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591103 7.109972 3.980715 5.090012 43 H 7.567349 8.279027 2.219691 8.921955 9.548457 44 H 5.483707 4.605623 7.994931 5.958424 5.140002 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274651 6.488054 2.666037 8.525526 7.850902 47 H 11.234359 11.094295 4.655296 12.600710 12.476574 48 H 9.697075 8.688942 4.628184 10.915308 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860294 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229727 8.000321 0.000000 26 C 8.956484 3.029918 11.059129 1.403616 9.169640 27 C 7.983280 3.768197 9.669926 1.403621 7.768621 28 C 10.003531 4.411548 12.148268 2.425143 10.004863 29 C 9.139151 4.951280 10.892457 2.426007 8.733110 30 C 10.088717 5.212540 12.075889 2.799650 9.808988 31 C 11.324067 6.617390 13.335234 4.228203 10.894858 32 H 4.797869 4.233764 4.857154 5.688929 5.924619 33 H 3.247278 3.775304 6.101355 4.631374 3.889952 34 H 2.645771 4.497632 5.139727 5.981845 4.132604 35 H 6.304825 4.871554 5.719314 4.864154 6.452135 36 H 5.961843 5.803181 4.322924 6.375290 6.415503 37 H 6.876194 4.697747 5.948900 5.370394 7.496884 38 H 3.671092 5.579705 5.075966 5.536581 3.129197 39 H 4.554381 7.206553 3.375023 7.310001 4.103269 40 H 4.637724 8.530779 2.164090 9.965468 5.932833 41 H 5.519941 9.390088 2.146725 9.746126 5.204042 42 H 1.080769 6.922607 4.803419 8.247875 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443436 44 H 3.135173 8.478643 5.778309 8.578899 1.081216 45 H 9.135462 2.738619 11.322613 2.164558 9.573105 46 H 7.325238 4.029013 8.748689 2.148149 7.001365 47 H 10.886395 5.076621 13.148529 3.409852 10.947191 48 H 9.441471 5.892842 11.027408 3.411071 8.806593 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731908 4.911262 6.825839 6.150521 7.008375 34 H 7.024882 6.428237 8.244713 7.741111 8.563286 35 H 6.187812 4.660851 7.125687 5.841488 6.979800 36 H 7.661142 6.340375 8.715523 7.574412 8.680377 37 H 6.510378 5.573799 7.606906 6.818063 7.743777 38 H 6.874912 5.163923 7.722067 6.239949 7.448550 39 H 8.704088 6.881616 9.575458 7.946368 9.241527 40 H 11.150003 10.190675 12.375510 11.514749 12.545681 41 H 11.133080 9.363958 12.047914 10.426414 11.729344 42 H 9.279409 8.531242 10.408385 9.745056 10.622639 43 H 2.927563 4.311146 4.259441 5.312238 5.292620 44 H 9.750893 8.196841 10.477829 9.042842 10.155989 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323250 3.300971 0.000000 34 H 9.926235 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775663 37 H 9.049638 2.483865 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566723 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621278 3.491036 40 H 13.895329 4.521076 6.125988 4.662506 6.452585 41 H 12.859456 5.808581 6.569948 6.159442 5.525955 42 H 11.905810 4.726938 3.641034 2.544233 6.711962 43 H 6.626642 5.172323 4.590775 5.263122 5.934273 44 H 11.147535 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842643 5.943548 7.047779 6.647645 46 H 4.597639 5.563062 4.413094 5.915989 3.817531 47 H 2.673705 8.957232 7.720739 9.090644 8.141802 48 H 2.673388 8.041610 6.637189 8.267272 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505252 6.274434 4.731559 2.501089 4.303193 42 H 6.195805 7.016110 4.496697 5.224839 4.234370 43 H 6.849191 5.674889 6.556681 8.261251 9.376085 44 H 7.091688 8.242647 3.647940 4.459927 6.724307 45 H 7.970142 6.712337 7.409606 9.223249 11.207162 46 H 5.513719 4.974429 4.242990 5.854087 9.416317 47 H 9.700425 8.515529 8.757597 10.637850 13.290391 48 H 7.821917 7.237639 6.324879 7.910472 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587228 0.000000 44 H 5.409188 4.166874 9.274837 0.000000 45 H 11.589708 9.337894 2.281235 10.236723 0.000000 46 H 8.334678 7.935826 4.777589 7.401068 4.298879 47 H 13.105069 11.246661 4.716162 11.429318 2.459447 48 H 10.351901 10.136462 6.332080 8.996003 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702888041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160302492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2324 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001262 -0.000001732 -0.000001385 2 9 0.000000827 -0.000001205 0.000001003 3 9 -0.000000683 0.000000879 0.000002684 4 8 -0.000000547 0.000000784 0.000000647 5 7 0.000000407 -0.000000491 0.000002235 6 7 0.000000085 -0.000000191 -0.000001362 7 7 -0.000000264 0.000000123 0.000002849 8 7 0.000000146 -0.000000412 0.000004076 9 7 -0.000000855 0.000001217 -0.000003388 10 6 -0.000000079 0.000000082 0.000000553 11 6 0.000000165 -0.000000266 -0.000000583 12 6 0.000000484 -0.000000644 0.000001222 13 6 -0.000000272 0.000000216 0.000001146 14 6 -0.000000390 0.000000561 -0.000001265 15 6 0.000000438 -0.000000597 -0.000001188 16 6 0.000000301 -0.000000349 0.000001270 17 6 -0.000000765 0.000001112 0.000001574 18 6 0.000000569 -0.000000689 -0.000001841 19 6 0.000000170 -0.000000190 0.000001949 20 6 -0.000000944 0.000001360 0.000001981 21 6 0.000000705 -0.000001025 0.000003171 22 6 0.000001155 -0.000001559 -0.000001950 23 6 -0.000000590 0.000000675 0.000002159 24 6 0.000000225 -0.000000295 -0.000002183 25 6 -0.000000100 0.000000203 0.000003645 26 6 0.000000577 -0.000000748 -0.000002789 27 6 -0.000000377 0.000000563 -0.000001946 28 6 0.000000313 -0.000000410 -0.000002983 29 6 -0.000000789 0.000000954 -0.000002278 30 6 -0.000000382 0.000000471 -0.000002797 31 6 -0.000000374 0.000000964 -0.000003229 32 1 0.000000565 -0.000000735 -0.000000600 33 1 0.000000526 -0.000000826 0.000000886 34 1 0.000000959 -0.000001340 0.000001101 35 1 -0.000000733 0.000001070 -0.000001330 36 1 -0.000000568 0.000000844 -0.000000882 37 1 -0.000000221 0.000000362 -0.000002089 38 1 -0.000000601 0.000000797 0.000001258 39 1 -0.000001195 0.000001617 0.000001345 40 1 0.000000434 -0.000000695 0.000001999 41 1 -0.000001479 0.000002008 0.000002272 42 1 0.000001016 -0.000001524 0.000003114 43 1 0.000001538 -0.000002122 -0.000002207 44 1 -0.000000598 0.000000747 0.000004232 45 1 0.000001084 -0.000001393 -0.000003053 46 1 -0.000000623 0.000000916 -0.000001443 47 1 0.000000603 -0.000000712 -0.000003579 48 1 -0.000001123 0.000001628 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001463 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 0.000000042 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= -1.50D-11 DEPred=-4.06D-12 R= 3.69D+00 Trust test= 3.69D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00225 0.00357 0.00395 0.00652 Eigenvalues --- 0.00689 0.01022 0.01259 0.01470 0.01540 Eigenvalues --- 0.01823 0.01913 0.01928 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02171 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02234 Eigenvalues --- 0.02245 0.02257 0.02270 0.02284 0.02446 Eigenvalues --- 0.02484 0.02511 0.02738 0.03087 0.04071 Eigenvalues --- 0.04906 0.05148 0.05451 0.05630 0.05661 Eigenvalues --- 0.05681 0.05953 0.06257 0.06707 0.06933 Eigenvalues --- 0.07872 0.08537 0.08797 0.09210 0.12638 Eigenvalues --- 0.14420 0.14864 0.15630 0.15976 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16019 Eigenvalues --- 0.16062 0.16118 0.16230 0.16358 0.17296 Eigenvalues --- 0.17886 0.20349 0.20929 0.21798 0.22052 Eigenvalues --- 0.22528 0.22775 0.23212 0.24000 0.24237 Eigenvalues --- 0.24594 0.24739 0.24964 0.25003 0.25238 Eigenvalues --- 0.25407 0.25877 0.26113 0.26524 0.27478 Eigenvalues --- 0.28137 0.28726 0.30876 0.32122 0.32355 Eigenvalues --- 0.33136 0.33739 0.34276 0.34452 0.34466 Eigenvalues --- 0.34587 0.34712 0.34908 0.35268 0.35341 Eigenvalues --- 0.35373 0.35412 0.35471 0.35552 0.35614 Eigenvalues --- 0.35694 0.35923 0.35983 0.36196 0.36363 Eigenvalues --- 0.37667 0.41296 0.41923 0.42360 0.42569 Eigenvalues --- 0.43426 0.44668 0.45201 0.45735 0.46178 Eigenvalues --- 0.46569 0.46861 0.47296 0.47468 0.47797 Eigenvalues --- 0.49214 0.49461 0.49863 0.50188 0.52348 Eigenvalues --- 0.53199 0.53874 0.55643 0.56698 0.61431 Eigenvalues --- 0.63196 0.67300 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.47859957D-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: 0.23671 0.76329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.740214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627170 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953595 -0.906293 -1.480978 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139031 1.986198 0.764123 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726640 3.486162 0.631565 9 7 0 8.613795 0.927598 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536156 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208025 -1.772168 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974166 0.158689 20 6 0 -4.752318 -0.367965 -2.134245 21 6 0 -3.261183 2.458886 1.325363 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660323 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383278 26 6 0 5.139641 -0.644984 1.221757 27 6 0 3.983040 -0.109370 -0.833005 28 6 0 6.342569 -0.258815 0.652479 29 6 0 5.180581 0.277958 -1.414139 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331579 1.063812 1.198867 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135172 -1.652073 36 1 0 -1.794024 -2.674810 -1.327214 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277884 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202509 -3.151994 42 1 0 -3.687309 2.036017 2.224061 43 1 0 3.095248 -1.209148 3.239873 44 1 0 -2.900764 4.328122 -1.165694 45 1 0 5.137256 -1.017305 2.241173 46 1 0 3.057607 -0.056076 -1.396334 47 1 0 7.264183 -0.319526 1.222270 48 1 0 5.204256 0.637687 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998350 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869768 4.596697 6.344596 2.787308 1.350838 8 N 7.094589 4.644634 5.845488 4.734548 2.188142 9 N 9.345221 12.817353 15.677278 9.421952 11.092552 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516316 5.730086 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623858 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453846 7.753168 27 C 4.966851 8.027622 10.984760 4.782896 6.664981 28 C 6.077123 9.994900 13.481797 7.370043 8.774399 29 C 6.285555 9.388559 12.192012 5.954221 7.825575 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382277 10.049076 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958511 6.931709 2.533496 5.181169 36 H 4.822398 3.917749 5.456416 3.125724 5.120323 37 H 3.893452 4.631581 7.088361 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577325 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093389 5.749185 4.832937 2.128630 43 H 2.449392 6.824944 11.106638 6.073497 6.613414 44 H 7.958240 6.126443 6.627515 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959307 8.009186 46 H 4.893371 7.393361 10.047597 3.846717 5.986944 47 H 6.780742 10.862268 14.484373 8.413385 9.692610 48 H 7.109459 9.856510 12.292797 6.111093 8.123731 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985244 2.255318 0.000000 9 N 7.602977 10.709151 12.825190 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631442 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592125 4.418183 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042152 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360960 3.507293 22 C 2.314959 6.420924 7.943117 7.768012 4.753076 23 C 7.360826 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833105 4.039379 26 C 3.734771 7.909880 9.799268 4.832232 6.781739 27 C 2.828018 6.495860 8.632033 4.832472 5.530521 28 C 4.870192 8.771889 10.743103 3.509821 7.876743 29 C 4.212127 7.515998 9.685869 3.509862 6.824106 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733002 11.845831 1.163537 9.214003 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418632 2.165580 34 H 4.022867 3.298845 3.917526 11.048543 2.202772 35 H 2.764393 5.292331 7.051430 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945246 4.033686 9.615348 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867244 5.274363 15.005370 4.724257 41 H 7.518833 5.168709 5.456825 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973330 3.908267 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020209 4.873404 45 H 4.093868 8.330784 10.071778 5.636194 7.082072 46 H 2.452314 5.728223 7.917438 5.653417 4.738584 47 H 5.836969 9.733187 11.646046 3.491064 8.862116 48 H 4.845922 7.644707 9.863877 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583083 4.722116 27 C 5.200666 5.763214 6.971319 5.365775 4.115781 28 C 7.344227 7.807086 9.382640 7.655736 5.970267 29 C 6.562277 7.035373 8.236758 6.632476 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287322 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745430 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867105 8.570009 6.883398 4.849153 46 H 4.546969 5.148491 6.111429 4.615957 3.709012 47 H 8.285557 8.718977 10.374760 8.627711 6.868254 48 H 7.027570 7.463015 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840397 4.147330 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602939 4.080654 7.279567 5.198217 4.728674 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155995 35 H 4.550842 3.809541 4.075212 5.572530 4.968493 36 H 3.362120 2.986567 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323528 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591102 7.109979 3.980714 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483705 4.605621 7.994936 5.958422 5.139998 45 H 9.245808 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094292 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000333 0.000000 26 C 8.956483 3.029917 11.059129 1.403617 9.169637 27 C 7.983311 3.768199 9.669929 1.403621 7.768655 28 C 10.003536 4.411548 12.148268 2.425143 10.004866 29 C 9.139184 4.951282 10.892460 2.426007 8.733147 30 C 10.088737 5.212541 12.075890 2.799651 9.809009 31 C 11.324090 6.617391 13.335235 4.228203 10.894882 32 H 4.797868 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530781 2.164090 9.965472 5.932831 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922608 4.803418 8.247887 3.149725 43 H 7.584460 1.081201 9.808003 2.945851 8.443434 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573088 46 H 7.325283 4.029015 8.748694 2.148149 7.001416 47 H 10.886392 5.076620 13.148528 3.409852 10.947185 48 H 9.441517 5.892845 11.027412 3.411071 8.806645 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731907 4.911293 6.825843 6.150551 7.008393 34 H 7.024883 6.428260 8.244718 7.741134 8.563301 35 H 6.187817 4.660834 7.125689 5.841472 6.979793 36 H 7.661146 6.340362 8.715524 7.574398 8.680371 37 H 6.510384 5.573776 7.606907 6.818041 7.743765 38 H 6.874908 5.163941 7.722067 6.239968 7.448559 39 H 8.704085 6.881618 9.575456 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133077 9.363958 12.047911 10.426413 11.729342 42 H 9.279409 8.531272 10.408390 9.745088 10.622659 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750889 8.196877 10.477832 9.042881 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926251 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525951 42 H 11.905833 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263123 5.934274 44 H 11.147561 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943535 7.047770 6.647658 46 H 4.597639 5.563058 4.413139 5.916021 3.817502 47 H 2.673705 8.957233 7.720736 9.090644 8.141808 48 H 2.673388 8.041607 6.637229 8.267302 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970153 6.712355 7.409596 9.223246 11.207162 46 H 5.513698 4.974393 4.243021 5.854092 9.416324 47 H 9.700430 8.515536 8.757592 10.637846 13.290392 48 H 7.821898 7.237607 6.324906 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589706 9.337881 2.281228 10.236704 0.000000 46 H 8.334678 7.935868 4.777594 7.401120 4.298879 47 H 13.105066 11.246659 4.716160 11.429311 2.459446 48 H 10.351900 10.136504 6.332085 8.996059 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700211613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157626082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1940. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1940. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001250 -0.000001736 -0.000001392 2 9 0.000000837 -0.000001205 0.000001016 3 9 -0.000000674 0.000000883 0.000002691 4 8 -0.000000546 0.000000759 0.000000560 5 7 0.000000390 -0.000000587 0.000002373 6 7 0.000000173 -0.000000167 -0.000001372 7 7 -0.000000178 0.000000221 0.000002626 8 7 0.000000329 -0.000000468 0.000004005 9 7 -0.000000817 0.000001233 -0.000003401 10 6 -0.000000024 0.000000041 0.000000588 11 6 0.000000175 -0.000000244 -0.000000598 12 6 0.000000517 -0.000000741 0.000001192 13 6 -0.000000185 0.000000258 0.000001158 14 6 -0.000000383 0.000000562 -0.000001253 15 6 0.000000439 -0.000000604 -0.000001147 16 6 0.000000226 -0.000000380 0.000001390 17 6 -0.000000840 0.000001118 0.000001453 18 6 0.000000527 -0.000000691 -0.000001857 19 6 0.000000085 -0.000000174 0.000001843 20 6 -0.000001002 0.000001335 0.000002022 21 6 0.000000547 -0.000000870 0.000003160 22 6 0.000001165 -0.000001562 -0.000001952 23 6 -0.000000502 0.000000689 0.000002186 24 6 0.000000220 -0.000000297 -0.000002197 25 6 -0.000000280 0.000000215 0.000003785 26 6 0.000000579 -0.000000763 -0.000002817 27 6 -0.000000379 0.000000572 -0.000001888 28 6 0.000000321 -0.000000385 -0.000003092 29 6 -0.000000694 0.000000975 -0.000002230 30 6 -0.000000321 0.000000489 -0.000002807 31 6 -0.000000551 0.000000913 -0.000003160 32 1 0.000000532 -0.000000734 -0.000000575 33 1 0.000000560 -0.000000805 0.000000883 34 1 0.000000935 -0.000001355 0.000001120 35 1 -0.000000735 0.000001077 -0.000001323 36 1 -0.000000588 0.000000840 -0.000000894 37 1 -0.000000219 0.000000357 -0.000002086 38 1 -0.000000611 0.000000826 0.000001295 39 1 -0.000001165 0.000001615 0.000001343 40 1 0.000000458 -0.000000685 0.000002003 41 1 -0.000001461 0.000002004 0.000002287 42 1 0.000001027 -0.000001539 0.000003120 43 1 0.000001539 -0.000002114 -0.000002219 44 1 -0.000000575 0.000000709 0.000004243 45 1 0.000001077 -0.000001433 -0.000003050 46 1 -0.000000635 0.000000940 -0.000001445 47 1 0.000000590 -0.000000738 -0.000003589 48 1 -0.000001136 0.000001650 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001463 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 0.000000010 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= -4.41D-11 DEPred=-1.74D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00243 0.00341 0.00355 0.00632 Eigenvalues --- 0.00691 0.01016 0.01219 0.01474 0.01540 Eigenvalues --- 0.01822 0.01915 0.01924 0.02049 0.02063 Eigenvalues --- 0.02123 0.02130 0.02162 0.02171 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02444 Eigenvalues --- 0.02485 0.02511 0.02738 0.03098 0.04061 Eigenvalues --- 0.04909 0.05136 0.05425 0.05619 0.05661 Eigenvalues --- 0.05681 0.05952 0.06254 0.06700 0.06949 Eigenvalues --- 0.07870 0.08502 0.08796 0.09197 0.12500 Eigenvalues --- 0.13732 0.14827 0.15584 0.15969 0.15998 Eigenvalues --- 0.16000 0.16005 0.16005 0.16011 0.16019 Eigenvalues --- 0.16048 0.16110 0.16199 0.16361 0.17293 Eigenvalues --- 0.17869 0.20383 0.20869 0.21773 0.22020 Eigenvalues --- 0.22478 0.22768 0.23091 0.23926 0.24229 Eigenvalues --- 0.24539 0.24742 0.24961 0.25005 0.25240 Eigenvalues --- 0.25391 0.25838 0.26111 0.26439 0.27419 Eigenvalues --- 0.28168 0.28728 0.30873 0.32112 0.32147 Eigenvalues --- 0.33144 0.33706 0.34269 0.34439 0.34453 Eigenvalues --- 0.34573 0.34700 0.34925 0.35199 0.35341 Eigenvalues --- 0.35369 0.35398 0.35467 0.35552 0.35578 Eigenvalues --- 0.35685 0.35907 0.35973 0.36203 0.36328 Eigenvalues --- 0.37533 0.40780 0.41773 0.42310 0.42400 Eigenvalues --- 0.43428 0.44583 0.45131 0.45692 0.46046 Eigenvalues --- 0.46560 0.46629 0.47109 0.47441 0.47734 Eigenvalues --- 0.48944 0.49360 0.49714 0.50064 0.52353 Eigenvalues --- 0.53194 0.53877 0.55317 0.56582 0.61368 Eigenvalues --- 0.63147 0.66993 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.44701033D-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= 1.34650465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 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0.00000 0.00000 0.00000 3.13573 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00000 0.00000 -2.96781 D90 0.17581 0.00000 0.00000 0.00000 0.00000 0.17581 D91 0.18833 0.00000 0.00000 0.00000 0.00000 0.18833 D92 -2.95123 0.00000 0.00000 0.00000 0.00000 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.094592D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627171 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139031 1.986198 0.764122 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855443 2.696736 -0.349196 8 7 0 -3.726641 3.486162 0.631563 9 7 0 8.613795 0.927598 -1.746021 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305177 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971756 -0.418650 -0.466333 14 6 0 -0.802265 -2.536156 -0.888737 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158689 20 6 0 -4.752318 -0.367966 -2.134245 21 6 0 -3.261184 2.458886 1.325361 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383279 26 6 0 5.139642 -0.644988 1.221756 27 6 0 3.983040 -0.109367 -0.833004 28 6 0 6.342570 -0.258818 0.652478 29 6 0 5.180581 0.277962 -1.414138 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605737 0.603615 -1.263660 32 1 0 -1.530982 -2.008816 1.069286 33 1 0 -0.331579 1.063812 1.198868 34 1 0 -1.765726 0.383486 2.000953 35 1 0 -0.133832 -2.135172 -1.652072 36 1 0 -1.794024 -2.674810 -1.327213 37 1 0 -0.424424 -3.511163 -0.570248 38 1 0 -0.985532 1.225419 -1.277884 39 1 0 -2.686377 0.083486 -2.517742 40 1 0 -5.988707 -1.269853 0.918426 41 1 0 -5.088747 -0.202510 -3.151994 42 1 0 -3.687310 2.036017 2.224060 43 1 0 3.095249 -1.209147 3.239873 44 1 0 -2.900763 4.328122 -1.165695 45 1 0 5.137257 -1.017312 2.241171 46 1 0 3.057606 -0.056070 -1.396332 47 1 0 7.264184 -0.319532 1.222268 48 1 0 5.204256 0.637693 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301771 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869768 4.596697 6.344597 2.787308 1.350838 8 N 7.094590 4.644635 5.845489 4.734548 2.188142 9 N 9.345221 12.817354 15.677278 9.421952 11.092552 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125746 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753170 27 C 4.966850 8.027622 10.984760 4.782895 6.664980 28 C 6.077123 9.994901 13.481797 7.370044 8.774401 29 C 6.285555 9.388559 12.192012 5.954221 7.825574 30 C 6.759502 10.295001 13.392455 7.158045 8.809003 31 C 8.184047 11.681365 14.639030 8.382277 10.049077 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893453 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093389 5.749184 4.832937 2.128631 43 H 2.449393 6.824944 11.106638 6.073497 6.613415 44 H 7.958240 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713694 12.651301 6.959307 8.009189 46 H 4.893371 7.393361 10.047596 3.846715 5.986941 47 H 6.780742 10.862269 14.484373 8.413385 9.692613 48 H 7.109459 9.856510 12.292796 6.111092 8.123729 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709151 12.825190 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631442 3.311421 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501121 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592126 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783159 4.579376 4.853454 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360961 3.507293 22 C 2.314959 6.420924 7.943118 7.768011 4.753077 23 C 7.360826 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833105 4.039379 26 C 3.734771 7.909882 9.799270 4.832232 6.781739 27 C 2.828018 6.495858 8.632031 4.832472 5.530520 28 C 4.870192 8.771891 10.743105 3.509821 7.876743 29 C 4.212127 7.515996 9.685867 3.509862 6.824106 30 C 5.063493 8.598345 10.693806 2.592089 7.897768 31 C 6.457886 9.733002 11.845832 1.163537 9.214003 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022868 3.298845 3.917527 11.048544 2.202772 35 H 2.764393 5.292331 7.051429 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945245 4.033686 9.615348 1.929747 39 H 5.199068 3.496015 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456824 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255804 8.682590 7.738163 5.766175 44 H 7.142388 2.102567 2.149676 12.020208 4.873404 45 H 4.093867 8.330787 10.071782 5.636195 7.082073 46 H 2.452314 5.728219 7.917434 5.653417 4.738583 47 H 5.836969 9.733189 11.646049 3.491064 8.862117 48 H 4.845923 7.644704 9.863873 3.491079 7.148794 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680277 8.288284 6.583082 4.722116 27 C 5.200667 5.763213 6.971318 5.365776 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562278 7.035372 8.236758 6.632477 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568326 43 H 4.949659 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339649 6.867107 8.570009 6.883396 4.849153 46 H 4.546969 5.148489 6.111429 4.615960 3.709013 47 H 8.285557 8.718979 10.374760 8.627709 6.868254 48 H 7.027570 7.463014 8.476432 6.967881 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053490 7.460819 2.478564 9.350565 8.835529 28 C 10.293006 10.057128 3.777475 11.649527 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155994 35 H 4.550841 3.809541 4.075212 5.572529 4.968492 36 H 3.362119 2.986567 5.339830 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109980 3.980713 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245809 9.484219 2.740926 10.618047 10.833725 46 H 7.274660 6.488058 2.666037 8.525532 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476572 48 H 9.697084 8.688946 4.628184 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169639 27 C 7.983310 3.768199 9.669929 1.403621 7.768653 28 C 10.003538 4.411548 12.148268 2.425143 10.004867 29 C 9.139183 4.951282 10.892459 2.426007 8.733145 30 C 10.088738 5.212541 12.075890 2.799651 9.809009 31 C 11.324091 6.617391 13.335235 4.228203 10.894882 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631387 3.889952 34 H 2.645771 4.497635 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922609 4.803418 8.247888 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778308 8.578910 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573091 46 H 7.325280 4.029015 8.748693 2.148149 7.001411 47 H 10.886395 5.076620 13.148528 3.409852 10.947188 48 H 9.441514 5.892844 11.027411 3.411071 8.806641 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731909 4.911292 6.825845 6.150550 7.008394 34 H 7.024885 6.428260 8.244720 7.741134 8.563302 35 H 6.187816 4.660836 7.125688 5.841473 6.979793 36 H 7.661145 6.340363 8.715524 7.574399 8.680371 37 H 6.510382 5.573777 7.606905 6.818042 7.743765 38 H 6.874909 5.163940 7.722068 6.239967 7.448559 39 H 8.704085 6.881617 9.575456 7.946370 9.241526 40 H 11.150005 10.190680 12.375512 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426413 11.729342 42 H 9.279412 8.531271 10.408392 9.745087 10.622660 43 H 2.927561 4.311150 4.259441 5.312242 5.292622 44 H 9.750891 8.196874 10.477833 9.042878 10.156010 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323270 3.300970 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501188 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521077 6.125988 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525950 42 H 11.905834 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590773 5.263124 5.934274 44 H 11.147560 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842646 5.943538 7.047774 6.647656 46 H 4.597639 5.563059 4.413136 5.916019 3.817505 47 H 2.673705 8.957233 7.720739 9.090647 8.141807 48 H 2.673388 8.041607 6.637227 8.267301 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261249 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724306 45 H 7.970152 6.712351 7.409597 9.223246 11.207163 46 H 5.513700 4.974396 4.243019 5.854091 9.416324 47 H 9.700429 8.515534 8.757594 10.637846 13.290393 48 H 7.821900 7.237609 6.324905 7.910475 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589706 9.337885 2.281229 10.236707 0.000000 46 H 8.334678 7.935865 4.777593 7.401115 4.298879 47 H 13.105066 11.246663 4.716160 11.429314 2.459446 48 H 10.351900 10.136502 6.332084 8.996054 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699872113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157286588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2569 213. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001280 -0.000001741 -0.000001439 2 9 0.000000833 -0.000001200 0.000000996 3 9 -0.000000735 0.000000880 0.000002679 4 8 -0.000000580 0.000000805 0.000000598 5 7 0.000000239 -0.000000434 0.000002295 6 7 0.000000038 -0.000000175 -0.000001439 7 7 -0.000000229 0.000000091 0.000002813 8 7 0.000000131 -0.000000431 0.000004187 9 7 -0.000000818 0.000001218 -0.000003402 10 6 -0.000000110 0.000000029 0.000000600 11 6 0.000000161 -0.000000211 -0.000000590 12 6 0.000000475 -0.000000666 0.000001208 13 6 -0.000000304 0.000000231 0.000001103 14 6 -0.000000377 0.000000566 -0.000001276 15 6 0.000000474 -0.000000620 -0.000001136 16 6 0.000000344 -0.000000329 0.000001234 17 6 -0.000000719 0.000001097 0.000001656 18 6 0.000000516 -0.000000698 -0.000001846 19 6 0.000000143 -0.000000187 0.000001939 20 6 -0.000000938 0.000001359 0.000001965 21 6 0.000000822 -0.000001097 0.000003196 22 6 0.000001128 -0.000001586 -0.000001824 23 6 -0.000000552 0.000000676 0.000002201 24 6 0.000000284 -0.000000285 -0.000002196 25 6 -0.000000085 0.000000206 0.000003569 26 6 0.000000654 -0.000000693 -0.000002754 27 6 -0.000000355 0.000000540 -0.000002011 28 6 0.000000310 -0.000000277 -0.000003178 29 6 -0.000000544 0.000000909 -0.000002201 30 6 -0.000000279 0.000000510 -0.000002848 31 6 -0.000000711 0.000000871 -0.000003080 32 1 0.000000557 -0.000000734 -0.000000593 33 1 0.000000536 -0.000000816 0.000000885 34 1 0.000000972 -0.000001336 0.000001077 35 1 -0.000000748 0.000001060 -0.000001308 36 1 -0.000000564 0.000000841 -0.000000887 37 1 -0.000000219 0.000000353 -0.000002087 38 1 -0.000000577 0.000000789 0.000001278 39 1 -0.000001199 0.000001606 0.000001342 40 1 0.000000437 -0.000000688 0.000001998 41 1 -0.000001484 0.000002006 0.000002262 42 1 0.000001035 -0.000001483 0.000003064 43 1 0.000001552 -0.000002113 -0.000002212 44 1 -0.000000606 0.000000759 0.000004211 45 1 0.000001056 -0.000001393 -0.000003032 46 1 -0.000000658 0.000000895 -0.000001455 47 1 0.000000561 -0.000000702 -0.000003573 48 1 -0.000001147 0.000001599 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004211 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000076 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 Trust test= 0.00D+00 RLast= 6.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00039 0.00255 0.00355 0.00533 0.00651 Eigenvalues --- 0.00688 0.01032 0.01262 0.01465 0.01546 Eigenvalues --- 0.01827 0.01918 0.01931 0.02051 0.02064 Eigenvalues --- 0.02123 0.02130 0.02164 0.02176 0.02178 Eigenvalues --- 0.02189 0.02197 0.02205 0.02222 0.02239 Eigenvalues --- 0.02245 0.02257 0.02270 0.02288 0.02426 Eigenvalues --- 0.02503 0.02517 0.02742 0.03088 0.04088 Eigenvalues --- 0.04919 0.05159 0.05497 0.05631 0.05665 Eigenvalues --- 0.05680 0.05947 0.06279 0.06716 0.06947 Eigenvalues --- 0.07876 0.08544 0.08811 0.09217 0.12604 Eigenvalues --- 0.14435 0.14863 0.15668 0.15977 0.16000 Eigenvalues --- 0.16000 0.16005 0.16007 0.16010 0.16023 Eigenvalues --- 0.16065 0.16126 0.16223 0.16357 0.17263 Eigenvalues --- 0.17923 0.20365 0.20935 0.21865 0.22132 Eigenvalues --- 0.22529 0.22787 0.23236 0.23997 0.24262 Eigenvalues --- 0.24593 0.24775 0.24973 0.25007 0.25270 Eigenvalues --- 0.25393 0.25886 0.26196 0.26653 0.27547 Eigenvalues --- 0.28157 0.28753 0.30928 0.32179 0.32379 Eigenvalues --- 0.33206 0.33783 0.34292 0.34452 0.34469 Eigenvalues --- 0.34585 0.34736 0.34912 0.35271 0.35342 Eigenvalues --- 0.35374 0.35421 0.35472 0.35553 0.35651 Eigenvalues --- 0.35695 0.35921 0.35992 0.36213 0.36418 Eigenvalues --- 0.37790 0.41144 0.41829 0.42361 0.42922 Eigenvalues --- 0.43448 0.44692 0.45237 0.45895 0.46222 Eigenvalues --- 0.46578 0.46990 0.47342 0.47502 0.47817 Eigenvalues --- 0.49306 0.49594 0.49911 0.50627 0.52362 Eigenvalues --- 0.53398 0.53941 0.55806 0.57013 0.61723 Eigenvalues --- 0.63208 0.67811 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.48706066D-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: 0.01029 0.98971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94145 0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 -0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 -0.00000 0.00000 -0.00000 1.90682 A20 1.88357 0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 -0.00000 0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 -0.00000 0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 0.00000 2.12225 A53 2.09466 0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 0.00000 2.12452 A64 2.08287 0.00000 -0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 -0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 -0.00000 0.00000 0.00000 2.10860 A73 2.07376 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D115 3.13886 0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.728200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627171 2 9 0 -3.562656 -1.018493 1.751310 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139032 1.986198 0.764123 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726641 3.486162 0.631564 9 7 0 8.613795 0.927596 -1.746022 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582436 0.305176 12 6 0 -1.382056 0.793755 1.068245 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803632 0.467657 17 6 0 -3.417775 -0.208025 -1.772168 18 6 0 2.655988 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158689 20 6 0 -4.752318 -0.367966 -2.134246 21 6 0 -3.261184 2.458886 1.325362 22 6 0 2.411947 -1.233510 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836324 3.584684 -0.383278 26 6 0 5.139642 -0.644985 1.221757 27 6 0 3.983040 -0.109370 -0.833005 28 6 0 6.342570 -0.258815 0.652478 29 6 0 5.180581 0.277958 -1.414139 30 6 0 6.367995 0.206191 -0.671368 31 6 0 7.605737 0.603614 -1.263661 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331580 1.063812 1.198868 34 1 0 -1.765726 0.383485 2.000953 35 1 0 -0.133832 -2.135171 -1.652073 36 1 0 -1.794024 -2.674810 -1.327213 37 1 0 -0.424424 -3.511163 -0.570249 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988707 -1.269854 0.918426 41 1 0 -5.088746 -0.202509 -3.151994 42 1 0 -3.687310 2.036016 2.224061 43 1 0 3.095248 -1.209147 3.239873 44 1 0 -2.900764 4.328123 -1.165694 45 1 0 5.137256 -1.017306 2.241173 46 1 0 3.057607 -0.056076 -1.396334 47 1 0 7.264183 -0.319527 1.222270 48 1 0 5.204257 0.637687 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869767 4.596697 6.344597 2.787308 1.350838 8 N 7.094589 4.644635 5.845488 4.734548 2.188142 9 N 9.345221 12.817354 15.677278 9.421953 11.092554 10 C 3.815773 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110099 6.391092 2.829681 4.997056 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516316 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016565 5.125745 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753169 27 C 4.966850 8.027623 10.984760 4.782896 6.664982 28 C 6.077123 9.994901 13.481797 7.370043 8.774401 29 C 6.285555 9.388560 12.192012 5.954221 7.825576 30 C 6.759502 10.295001 13.392455 7.158045 8.809004 31 C 8.184047 11.681365 14.639030 8.382277 10.049078 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533495 5.181169 36 H 4.822398 3.917749 5.456415 3.125724 5.120323 37 H 3.893453 4.631581 7.088360 3.855030 5.911125 38 H 5.145135 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780840 3.093389 5.749185 4.832937 2.128631 43 H 2.449392 6.824944 11.106638 6.073497 6.613415 44 H 7.958240 6.126444 6.627515 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959307 8.009187 46 H 4.893371 7.393362 10.047597 3.846717 5.986945 47 H 6.780742 10.862269 14.484373 8.413385 9.692611 48 H 7.109459 9.856510 12.292796 6.111093 8.123732 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709152 12.825191 0.000000 10 C 3.191224 2.945104 4.383107 10.308140 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385329 1.549793 13 C 4.631443 3.311420 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783159 4.579375 4.853454 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360962 3.507293 22 C 2.314959 6.420924 7.943118 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833106 4.039379 26 C 3.734771 7.909881 9.799269 4.832232 6.781739 27 C 2.828018 6.495861 8.632033 4.832472 5.530521 28 C 4.870192 8.771890 10.743104 3.509821 7.876743 29 C 4.212127 7.515999 9.685870 3.509862 6.824106 30 C 5.063493 8.598346 10.693807 2.592089 7.897769 31 C 6.457886 9.733004 11.845833 1.163537 9.214004 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999405 2.717555 4.209044 9.418634 2.165580 34 H 4.022868 3.298845 3.917526 11.048545 2.202772 35 H 2.764393 5.292331 7.051429 9.268783 2.819095 36 H 4.039516 5.460201 6.747547 11.021589 2.763156 37 H 3.252136 6.374535 7.830169 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496014 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274364 15.005370 4.724257 41 H 7.518833 5.168709 5.456824 13.820765 4.711593 42 H 6.403146 3.227062 2.154185 12.973332 3.908267 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142388 2.102567 2.149676 12.020210 4.873404 45 H 4.093867 8.330785 10.071779 5.636194 7.082073 46 H 2.452314 5.728223 7.917439 5.653417 4.738584 47 H 5.836969 9.733188 11.646047 3.491064 8.862117 48 H 4.845922 7.644708 9.863877 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527736 6.982610 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680276 8.288283 6.583082 4.722116 27 C 5.200666 5.763215 6.971319 5.365775 4.115781 28 C 7.344227 7.807087 9.382640 7.655736 5.970267 29 C 6.562277 7.035374 8.236759 6.632476 5.501298 30 C 7.522331 7.964595 9.362873 7.679866 6.298507 31 C 8.895493 9.287323 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339650 6.867106 8.570009 6.883397 4.849153 46 H 4.546969 5.148492 6.111429 4.615957 3.709012 47 H 8.285557 8.718978 10.374760 8.627710 6.868254 48 H 7.027570 7.463016 8.476433 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090431 6.840398 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279567 5.198218 4.728674 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155994 35 H 4.550841 3.809541 4.075212 5.572529 4.968492 36 H 3.362119 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616869 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591101 7.109980 3.980714 5.090010 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483706 4.605621 7.994936 5.958423 5.139999 45 H 9.245808 9.484218 2.740926 10.618047 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476571 48 H 9.697084 8.688947 4.628184 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000333 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169638 27 C 7.983312 3.768199 9.669929 1.403621 7.768656 28 C 10.003537 4.411548 12.148268 2.425143 10.004867 29 C 9.139186 4.951282 10.892460 2.426007 8.733148 30 C 10.088739 5.212541 12.075890 2.799651 9.809010 31 C 11.324092 6.617391 13.335236 4.228203 10.894883 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775303 6.101355 4.631388 3.889952 34 H 2.645771 4.497635 5.139727 5.981856 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697748 5.948899 5.370387 7.496883 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637723 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922609 4.803418 8.247889 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478641 5.778307 8.578910 1.081216 45 H 9.135449 2.738617 11.322613 2.164558 9.573089 46 H 7.325284 4.029015 8.748694 2.148149 7.001416 47 H 10.886393 5.076620 13.148528 3.409852 10.947186 48 H 9.441518 5.892845 11.027412 3.411071 8.806646 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512776 8.386296 33 H 5.731908 4.911294 6.825844 6.150552 7.008394 34 H 7.024885 6.428261 8.244719 7.741135 8.563302 35 H 6.187817 4.660834 7.125689 5.841472 6.979792 36 H 7.661146 6.340362 8.715524 7.574398 8.680371 37 H 6.510383 5.573775 7.606906 6.818040 7.743764 38 H 6.874909 5.163942 7.722067 6.239968 7.448560 39 H 8.704085 6.881618 9.575455 7.946370 9.241526 40 H 11.150005 10.190681 12.375512 11.514755 12.545686 41 H 11.133077 9.363958 12.047911 10.426413 11.729342 42 H 9.279411 8.531273 10.408392 9.745089 10.622661 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750890 8.196877 10.477832 9.042881 10.156012 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323270 3.300970 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895334 4.521077 6.125989 4.662506 6.452581 41 H 12.859454 5.808583 6.569947 6.159442 5.525950 42 H 11.905835 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590773 5.263124 5.934274 44 H 11.147562 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943536 7.047772 6.647657 46 H 4.597639 5.563058 4.413140 5.916022 3.817502 47 H 2.673705 8.957233 7.720737 9.090646 8.141808 48 H 2.673388 8.041607 6.637230 8.267303 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961065 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195802 7.016109 4.496697 5.224838 4.234370 43 H 6.849191 5.674891 6.556676 8.261248 9.376089 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970153 6.712354 7.409596 9.223245 11.207163 46 H 5.513698 4.974392 4.243022 5.854091 9.416324 47 H 9.700430 8.515535 8.757593 10.637846 13.290393 48 H 7.821898 7.237606 6.324907 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589706 9.337882 2.281228 10.236705 0.000000 46 H 8.334678 7.935869 4.777594 7.401120 4.298879 47 H 13.105066 11.246661 4.716160 11.429312 2.459446 48 H 10.351900 10.136506 6.332085 8.996059 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699753101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157167582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001250 -0.000001747 -0.000001350 2 9 0.000000864 -0.000001207 0.000001061 3 9 -0.000000598 0.000000893 0.000002717 4 8 -0.000000538 0.000000716 0.000000555 5 7 0.000000454 -0.000000682 0.000002420 6 7 0.000000257 -0.000000145 -0.000001379 7 7 -0.000000108 0.000000310 0.000002467 8 7 0.000000455 -0.000000540 0.000003966 9 7 -0.000000825 0.000001240 -0.000003393 10 6 0.000000054 0.000000051 0.000000554 11 6 0.000000170 -0.000000243 -0.000000614 12 6 0.000000527 -0.000000811 0.000001183 13 6 -0.000000101 0.000000291 0.000001206 14 6 -0.000000373 0.000000559 -0.000001264 15 6 0.000000435 -0.000000603 -0.000001137 16 6 0.000000112 -0.000000405 0.000001447 17 6 -0.000000934 0.000001125 0.000001314 18 6 0.000000518 -0.000000697 -0.000001874 19 6 0.000000057 -0.000000158 0.000001780 20 6 -0.000001028 0.000001314 0.000002073 21 6 0.000000336 -0.000000683 0.000003165 22 6 0.000001176 -0.000001548 -0.000001996 23 6 -0.000000522 0.000000689 0.000002171 24 6 0.000000217 -0.000000305 -0.000002190 25 6 -0.000000398 0.000000198 0.000003897 26 6 0.000000501 -0.000000815 -0.000002856 27 6 -0.000000399 0.000000588 -0.000001803 28 6 0.000000329 -0.000000458 -0.000003004 29 6 -0.000000797 0.000001026 -0.000002271 30 6 -0.000000355 0.000000483 -0.000002792 31 6 -0.000000424 0.000000948 -0.000003223 32 1 0.000000508 -0.000000736 -0.000000561 33 1 0.000000587 -0.000000796 0.000000879 34 1 0.000000920 -0.000001364 0.000001142 35 1 -0.000000737 0.000001078 -0.000001318 36 1 -0.000000601 0.000000841 -0.000000896 37 1 -0.000000221 0.000000361 -0.000002077 38 1 -0.000000630 0.000000853 0.000001319 39 1 -0.000001142 0.000001616 0.000001344 40 1 0.000000471 -0.000000680 0.000002001 41 1 -0.000001447 0.000002001 0.000002297 42 1 0.000001047 -0.000001558 0.000003123 43 1 0.000001524 -0.000002115 -0.000002224 44 1 -0.000000553 0.000000678 0.000004252 45 1 0.000001091 -0.000001453 -0.000003069 46 1 -0.000000625 0.000000966 -0.000001438 47 1 0.000000615 -0.000000757 -0.000003602 48 1 -0.000001122 0.000001682 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000057 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= 2.50D-11 DEPred=-3.73D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 5.54D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00284 0.00306 0.00340 0.00625 Eigenvalues --- 0.00695 0.01012 0.01192 0.01490 0.01542 Eigenvalues --- 0.01819 0.01920 0.01926 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02155 0.02172 0.02175 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02234 Eigenvalues --- 0.02245 0.02257 0.02268 0.02292 0.02433 Eigenvalues --- 0.02491 0.02510 0.02738 0.03137 0.04050 Eigenvalues --- 0.04898 0.05102 0.05435 0.05602 0.05662 Eigenvalues --- 0.05682 0.05946 0.06254 0.06691 0.06951 Eigenvalues --- 0.07855 0.08382 0.08800 0.09169 0.12238 Eigenvalues --- 0.13092 0.14747 0.15399 0.15952 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16022 Eigenvalues --- 0.16046 0.16110 0.16191 0.16367 0.17272 Eigenvalues --- 0.17853 0.20335 0.20851 0.21537 0.21964 Eigenvalues --- 0.22410 0.22755 0.22947 0.23853 0.24201 Eigenvalues --- 0.24464 0.24778 0.24950 0.25006 0.25264 Eigenvalues --- 0.25337 0.25775 0.26148 0.26333 0.27380 Eigenvalues --- 0.28097 0.28694 0.30779 0.31616 0.32132 Eigenvalues --- 0.33131 0.33564 0.34251 0.34368 0.34453 Eigenvalues --- 0.34553 0.34654 0.34912 0.35064 0.35340 Eigenvalues --- 0.35361 0.35383 0.35459 0.35538 0.35553 Eigenvalues --- 0.35677 0.35897 0.35956 0.36192 0.36311 Eigenvalues --- 0.37319 0.40411 0.41733 0.42161 0.42376 Eigenvalues --- 0.43423 0.44466 0.45047 0.45155 0.45704 Eigenvalues --- 0.46359 0.46574 0.47019 0.47439 0.47718 Eigenvalues --- 0.48548 0.49313 0.49674 0.50060 0.52352 Eigenvalues --- 0.53145 0.53889 0.55150 0.56510 0.61072 Eigenvalues --- 0.63163 0.66907 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.63833243D-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: 0.62187 0.37813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 0.00000 2.50111 R13 2.50223 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2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 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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 0.000009 0.000004 NO Predicted change in Energy=-4.442996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632832 2.627167 2 9 0 -3.562653 -1.018485 1.751314 3 9 0 -6.953600 -0.906286 -1.480966 4 8 0 -0.769911 0.275778 -1.203431 5 7 0 -2.139022 1.986197 0.764116 6 7 0 1.556386 -1.068335 0.257607 7 7 0 -1.855437 2.696732 -0.349205 8 7 0 -3.726628 3.486165 0.631560 9 7 0 8.613790 0.927619 -1.746011 10 6 0 -1.497872 -0.216086 -0.101663 11 6 0 -0.873045 -1.582441 0.305173 12 6 0 -1.382049 0.793753 1.068238 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802269 -2.536162 -0.888740 15 6 0 0.489370 -1.405819 0.914325 16 6 0 -3.934345 -0.803627 0.467662 17 6 0 -3.417779 -0.208029 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974159 0.158697 20 6 0 -4.752323 -0.367967 -2.134241 21 6 0 -3.261171 2.458890 1.325359 22 6 0 2.411945 -1.233521 2.402314 23 6 0 -5.660326 -0.748641 -1.156124 24 6 0 3.943136 -0.572108 0.491547 25 6 0 -2.836314 3.584682 -0.383286 26 6 0 5.139639 -0.644987 1.221758 27 6 0 3.983037 -0.109363 -0.833001 28 6 0 6.342566 -0.258812 0.652482 29 6 0 5.180577 0.277971 -1.414133 30 6 0 6.367990 0.206202 -0.671362 31 6 0 7.605732 0.603631 -1.263652 32 1 0 -1.530985 -2.008820 1.069282 33 1 0 -0.331571 1.063807 1.198857 34 1 0 -1.765717 0.383486 2.000949 35 1 0 -0.133833 -2.135181 -1.652074 36 1 0 -1.794027 -2.674814 -1.327216 37 1 0 -0.424431 -3.511170 -0.570249 38 1 0 -0.985531 1.225412 -1.277892 39 1 0 -2.686382 0.083478 -2.517744 40 1 0 -5.988707 -1.269841 0.918437 41 1 0 -5.088754 -0.202512 -3.151989 42 1 0 -3.687295 2.036024 2.224060 43 1 0 3.095246 -1.209161 3.239871 44 1 0 -2.900755 4.328119 -1.165704 45 1 0 5.137254 -1.017314 2.241172 46 1 0 3.057603 -0.056068 -1.396330 47 1 0 7.264180 -0.319525 1.222273 48 1 0 5.204252 0.637705 -2.437847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771157 4.686016 0.000000 4 O 4.545619 4.266737 6.301770 0.000000 5 N 4.998354 3.468343 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821075 7 N 5.869773 4.596695 6.344595 2.787308 1.350838 8 N 7.094592 4.644632 5.845489 4.734549 2.188142 9 N 9.345221 12.817346 15.677279 9.421949 11.092533 10 C 3.815775 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373431 2.395726 3.814250 12 C 3.593743 2.916476 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110103 6.391096 2.829679 4.997056 15 C 1.749178 4.155655 7.834842 2.983027 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255229 9.944616 4.298682 5.638697 19 C 6.554756 2.338538 2.347879 4.869180 4.354464 20 C 7.394408 4.115340 2.358427 4.140098 4.557620 21 C 5.884029 3.516314 5.730087 4.167389 1.340765 22 C 1.712524 6.013806 10.143983 5.040197 5.810471 23 C 7.505981 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623853 11.078869 5.079830 6.603928 25 C 7.016570 5.125743 6.190778 3.986415 2.087559 26 C 4.702747 8.726386 12.394330 6.453846 7.753159 27 C 4.966850 8.027616 10.984761 4.782893 6.664965 28 C 6.077123 9.994893 13.481797 7.370043 8.774387 29 C 6.285555 9.388553 12.192013 5.954218 7.825557 30 C 6.759502 10.294994 13.392455 7.158043 8.808986 31 C 8.184047 11.681357 14.639031 8.382274 10.049058 32 H 2.797423 2.360848 6.092956 3.311170 4.052529 33 H 3.241536 3.883431 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379763 3.357273 2.058590 35 H 4.400745 4.958514 6.931715 2.533495 5.181169 36 H 4.822397 3.917756 5.456420 3.125721 5.120324 37 H 3.893449 4.631584 7.088363 3.855030 5.911125 38 H 5.145141 4.566478 6.340601 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331793 3.832825 40 H 6.972939 2.577325 2.611575 5.841840 5.044370 41 H 8.347114 5.199729 2.601012 4.762146 5.369101 42 H 5.780840 3.093388 5.749187 4.832938 2.128631 43 H 2.449392 6.824938 11.106635 6.073501 6.613413 44 H 7.958246 6.126441 6.627513 4.578579 3.128744 45 H 4.435289 8.713687 12.651300 6.959309 8.009180 46 H 4.893371 7.393355 10.047598 3.846712 5.986926 47 H 6.780742 10.862262 14.484373 8.413385 9.692599 48 H 7.109459 9.856503 12.292798 6.111088 8.123710 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709133 12.825167 0.000000 10 C 3.191221 2.945104 4.383108 10.308134 0.000000 11 C 2.483688 4.438989 5.825824 10.025358 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311420 4.125868 11.733494 1.531781 14 C 3.005308 5.365020 6.865246 10.069501 2.546783 15 C 1.297573 4.891375 6.464217 8.861631 2.529194 16 C 5.501120 4.152305 4.297944 12.858975 2.570162 17 C 5.440811 3.592126 4.418185 12.085074 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382407 19 C 6.832235 5.042151 4.744886 14.146689 3.860733 20 C 6.783160 4.579375 4.853456 13.434367 3.840038 21 C 6.065498 2.199277 1.324123 12.360938 3.507294 22 C 2.314959 6.420926 7.943115 7.768011 4.753077 23 C 7.360827 5.196046 4.986841 14.384303 4.326838 24 C 2.448988 6.709368 8.678390 5.391739 5.484816 25 C 6.430951 1.323532 1.353616 11.833084 4.039379 26 C 3.734771 7.909873 9.799257 4.832232 6.781736 27 C 2.828018 6.495845 8.632015 4.832472 5.530515 28 C 4.870192 8.771879 10.743089 3.509821 7.876739 29 C 4.212127 7.515981 9.685849 3.509862 6.824100 30 C 5.063493 8.598330 10.693787 2.592089 7.897763 31 C 6.457886 9.732985 11.845810 1.163537 9.213998 32 H 3.327940 4.925402 5.933574 10.930004 2.141519 33 H 2.999394 2.717555 4.209044 9.418613 2.165580 34 H 4.022859 3.298845 3.917527 11.048527 2.202772 35 H 2.764395 5.292331 7.051431 9.268790 2.819095 36 H 4.039518 5.460199 6.747548 11.021595 2.763156 37 H 3.252141 6.374534 7.830169 10.137785 3.497060 38 H 3.752382 1.945245 4.033686 9.615340 1.929747 39 H 5.199070 3.496016 4.751684 11.357905 2.709196 40 H 7.576657 5.867242 5.274362 15.005366 4.724257 41 H 7.518834 5.168709 5.456828 13.820769 4.711593 42 H 6.403138 3.227062 2.154185 12.973307 3.908268 43 H 3.358842 7.255806 8.682588 7.738163 5.766175 44 H 7.142383 2.102566 2.149676 12.020187 4.873404 45 H 4.093867 8.330781 10.071771 5.636195 7.082071 46 H 2.452314 5.728205 7.917420 5.653417 4.738578 47 H 5.836969 9.733178 11.646032 3.491064 8.862113 48 H 4.845923 7.644686 9.863853 3.491079 7.148788 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560901 3.635335 1.395886 3.611307 4.890577 18 C 3.665178 4.404079 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740726 4.792098 2.440267 4.674962 6.151929 21 C 4.803777 2.523864 3.402082 5.991575 5.401063 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183382 6.522070 24 C 4.924542 5.527725 6.982608 5.318041 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680266 8.288281 6.583085 4.722116 27 C 5.200667 5.763200 6.971316 5.365781 4.115781 28 C 7.344227 7.807075 9.382638 7.655740 5.970267 29 C 6.562278 7.035358 8.236755 6.632482 5.501298 30 C 7.522331 7.964580 9.362870 7.679872 6.298507 31 C 8.895493 9.287307 10.656643 8.982947 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076976 35 H 2.163972 4.187695 3.522252 1.090996 2.739846 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881371 2.131164 3.614700 4.907393 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623911 5.704605 3.426535 5.379793 7.007019 42 H 4.969448 2.862398 3.711555 6.238412 5.568323 43 H 4.949659 5.364124 7.153277 5.830693 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339650 6.867099 8.570007 6.883398 4.849153 46 H 4.546969 5.148476 6.111427 4.615964 3.709013 47 H 8.285558 8.718967 10.374758 8.627714 6.868254 48 H 7.027571 7.462998 8.476430 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439887 4.090433 6.840389 4.147330 4.709934 22 C 6.648540 7.243176 1.373374 8.011384 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232386 9.085562 25 C 4.602938 4.080655 7.279562 5.198216 4.728675 26 C 9.106646 9.076558 2.508199 10.473414 10.449420 27 C 8.053487 7.460820 2.478564 9.350563 8.835531 28 C 10.293001 10.057128 3.777475 11.649523 11.440030 29 C 9.369781 8.619519 3.758545 10.646592 9.979894 30 C 10.414184 9.856198 4.267154 11.731558 11.230808 31 C 11.753774 11.065043 5.695680 13.054213 12.426723 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909150 4.161202 4.713752 4.189097 5.155995 35 H 4.550846 3.809545 4.075213 5.572535 4.968498 36 H 3.362125 2.986566 5.339831 4.148945 3.837231 37 H 4.552752 4.616869 4.323532 5.521848 5.572831 38 H 3.982393 2.866163 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348072 4.591104 7.109970 3.980715 5.090014 43 H 7.567348 8.279026 2.219691 8.921953 9.548456 44 H 5.483703 4.605621 7.994932 5.958420 5.139999 45 H 9.245805 9.484219 2.740926 10.618043 10.833726 46 H 7.274658 6.488059 2.666037 8.525531 7.850907 47 H 11.234355 11.094293 4.655296 12.600707 12.476572 48 H 9.697080 8.688947 4.628185 10.915312 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711895 8.835109 0.000000 24 C 7.860294 2.536344 9.745381 0.000000 25 C 2.089828 7.649763 5.229724 8.000323 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169629 27 C 7.983294 3.768199 9.669929 1.403621 7.768640 28 C 10.003521 4.411547 12.148267 2.425143 10.004854 29 C 9.139165 4.951282 10.892460 2.426007 8.733128 30 C 10.088719 5.212541 12.075890 2.799651 9.808993 31 C 11.324069 6.617391 13.335235 4.228203 10.894863 32 H 4.797869 4.233764 4.857154 5.688929 5.924618 33 H 3.247278 3.775302 6.101355 4.631374 3.889952 34 H 2.645771 4.497629 5.139727 5.981843 4.132603 35 H 6.304826 4.871554 5.719316 4.864153 6.452136 36 H 5.961843 5.803182 4.322925 6.375289 6.415501 37 H 6.876194 4.697749 5.948900 5.370394 7.496883 38 H 3.671093 5.579705 5.075965 5.536582 3.129197 39 H 4.554383 7.206552 3.375023 7.310002 4.103269 40 H 4.637722 8.530777 2.164090 9.965468 5.932829 41 H 5.519942 9.390087 2.146725 9.746126 5.204041 42 H 1.080769 6.922602 4.803421 8.247874 3.149725 43 H 7.584457 1.081201 9.808001 2.945851 8.443435 44 H 3.135173 8.478642 5.778305 8.578901 1.081216 45 H 9.135439 2.738617 11.322611 2.164558 9.573084 46 H 7.325265 4.029015 8.748694 2.148149 7.001398 47 H 10.886378 5.076620 13.148527 3.409852 10.947174 48 H 9.441494 5.892844 11.027412 3.411071 8.806622 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134415 8.076450 7.512777 8.386297 33 H 5.731897 4.911275 6.825830 6.150531 7.008376 34 H 7.024872 6.428245 8.244705 7.741118 8.563286 35 H 6.187819 4.660841 7.125692 5.841479 6.979798 36 H 7.661148 6.340367 8.715527 7.574404 8.680376 37 H 6.510389 5.573787 7.606914 6.818052 7.743776 38 H 6.874907 5.163934 7.722064 6.239959 7.448553 39 H 8.704087 6.881620 9.575458 7.946372 9.241528 40 H 11.150001 10.190678 12.375508 11.514751 12.545681 41 H 11.133080 9.363961 12.047914 10.426416 11.729345 42 H 9.279396 8.531254 10.408374 9.745068 10.622640 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750882 8.196861 10.477821 9.042862 10.155994 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323251 3.300972 0.000000 34 H 9.926235 2.578028 1.778472 0.000000 35 H 8.219053 3.061663 4.289573 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520031 1.775664 37 H 9.049636 2.483864 4.905994 4.855765 1.774300 38 H 8.613746 4.033237 2.566723 3.473950 3.486973 39 H 10.381277 4.310384 4.507694 4.621278 3.491036 40 H 13.895329 4.521076 6.125988 4.662506 6.452587 41 H 12.859458 5.808580 6.569948 6.159443 5.525956 42 H 11.905812 4.726938 3.641034 2.544233 6.711963 43 H 6.626644 5.172323 4.590773 5.263118 5.934273 44 H 11.147542 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943529 7.047762 6.647657 46 H 4.597639 5.563059 4.413119 5.916006 3.817510 47 H 2.673705 8.957234 7.720725 9.090632 8.141810 48 H 2.673388 8.041608 6.637207 8.267284 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821908 0.000000 39 H 3.133980 4.672329 2.394606 0.000000 40 H 4.961072 6.180689 6.006822 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195806 7.016110 4.496698 5.224841 4.234370 43 H 6.849191 5.674891 6.556681 8.261251 9.376083 44 H 7.091685 8.242646 3.647940 4.459926 6.724302 45 H 7.970154 6.712357 7.409596 9.223248 11.207158 46 H 5.513704 4.974405 4.243012 5.854093 9.416322 47 H 9.700433 8.515543 8.757590 10.637848 13.290388 48 H 7.821905 7.237621 6.324895 7.910477 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587223 0.000000 44 H 5.409185 4.166874 9.274836 0.000000 45 H 11.589707 9.337871 2.281228 10.236701 0.000000 46 H 8.334681 7.935850 4.777593 7.401103 4.298879 47 H 13.105069 11.246643 4.716159 11.429302 2.459447 48 H 10.351904 10.136482 6.332084 8.996035 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703213265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160627716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 0.000000 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2807 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 970. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001724 -0.000001395 2 9 0.000000819 -0.000001210 0.000001007 3 9 -0.000000737 0.000000874 0.000002666 4 8 -0.000000530 0.000000789 0.000000594 5 7 0.000000279 -0.000000458 0.000002316 6 7 0.000000041 -0.000000195 -0.000001390 7 7 -0.000000232 0.000000134 0.000002809 8 7 0.000000164 -0.000000444 0.000004114 9 7 -0.000000851 0.000001212 -0.000003391 10 6 -0.000000125 0.000000058 0.000000607 11 6 0.000000192 -0.000000277 -0.000000624 12 6 0.000000516 -0.000000689 0.000001215 13 6 -0.000000274 0.000000228 0.000001108 14 6 -0.000000396 0.000000574 -0.000001243 15 6 0.000000479 -0.000000584 -0.000001173 16 6 0.000000331 -0.000000336 0.000001276 17 6 -0.000000740 0.000001113 0.000001598 18 6 0.000000545 -0.000000694 -0.000001842 19 6 0.000000103 -0.000000193 0.000001899 20 6 -0.000000963 0.000001355 0.000001975 21 6 0.000000749 -0.000001064 0.000003162 22 6 0.000001123 -0.000001578 -0.000001879 23 6 -0.000000503 0.000000676 0.000002225 24 6 0.000000251 -0.000000286 -0.000002201 25 6 -0.000000099 0.000000232 0.000003614 26 6 0.000000645 -0.000000743 -0.000002787 27 6 -0.000000365 0.000000585 -0.000001965 28 6 0.000000307 -0.000000359 -0.000003159 29 6 -0.000000617 0.000000965 -0.000002197 30 6 -0.000000312 0.000000492 -0.000002825 31 6 -0.000000594 0.000000903 -0.000003129 32 1 0.000000558 -0.000000732 -0.000000579 33 1 0.000000540 -0.000000818 0.000000888 34 1 0.000000955 -0.000001338 0.000001085 35 1 -0.000000740 0.000001071 -0.000001319 36 1 -0.000000567 0.000000838 -0.000000887 37 1 -0.000000218 0.000000354 -0.000002094 38 1 -0.000000602 0.000000800 0.000001274 39 1 -0.000001196 0.000001613 0.000001346 40 1 0.000000449 -0.000000692 0.000002007 41 1 -0.000001477 0.000002007 0.000002267 42 1 0.000001023 -0.000001499 0.000003078 43 1 0.000001553 -0.000002117 -0.000002213 44 1 -0.000000607 0.000000754 0.000004229 45 1 0.000001075 -0.000001433 -0.000003047 46 1 -0.000000649 0.000000937 -0.000001449 47 1 0.000000580 -0.000000742 -0.000003580 48 1 -0.000001149 0.000001640 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001463 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 0.000000025 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= -1.59D-11 DEPred=-4.44D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00226 0.00335 0.00366 0.00649 Eigenvalues --- 0.00685 0.00995 0.01190 0.01491 0.01544 Eigenvalues --- 0.01821 0.01916 0.01928 0.02050 0.02064 Eigenvalues --- 0.02123 0.02130 0.02159 0.02170 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02233 Eigenvalues --- 0.02245 0.02257 0.02270 0.02293 0.02453 Eigenvalues --- 0.02462 0.02511 0.02742 0.03114 0.04022 Eigenvalues --- 0.04891 0.05047 0.05449 0.05622 0.05661 Eigenvalues --- 0.05679 0.05963 0.06257 0.06698 0.06865 Eigenvalues --- 0.07779 0.08526 0.08800 0.09213 0.12556 Eigenvalues --- 0.13995 0.14838 0.15541 0.15983 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16020 Eigenvalues --- 0.16048 0.16103 0.16215 0.16364 0.17288 Eigenvalues --- 0.17912 0.20295 0.21034 0.21392 0.22020 Eigenvalues --- 0.22512 0.22765 0.22918 0.23766 0.24199 Eigenvalues --- 0.24524 0.24738 0.24974 0.25004 0.25223 Eigenvalues --- 0.25398 0.25881 0.26177 0.26351 0.27427 Eigenvalues --- 0.28072 0.28619 0.30832 0.32059 0.32422 Eigenvalues --- 0.33151 0.33659 0.34253 0.34440 0.34453 Eigenvalues --- 0.34554 0.34635 0.34899 0.35077 0.35341 Eigenvalues --- 0.35374 0.35402 0.35467 0.35551 0.35577 Eigenvalues --- 0.35689 0.35922 0.35981 0.36187 0.36346 Eigenvalues --- 0.37315 0.40896 0.41779 0.42155 0.42374 Eigenvalues --- 0.43443 0.44775 0.45211 0.45689 0.46067 Eigenvalues --- 0.46568 0.46826 0.47129 0.47465 0.47743 Eigenvalues --- 0.49244 0.49377 0.49757 0.50140 0.52384 Eigenvalues --- 0.53093 0.53907 0.55468 0.56633 0.61229 Eigenvalues --- 0.63166 0.67327 1.26162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.45961078D-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: 0.80463 0.19537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 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-0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 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 0.000014 0.000004 NO Predicted change in Energy=-2.020946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632811 2.627173 2 9 0 -3.562658 -1.018494 1.751310 3 9 0 -6.953593 -0.906300 -1.480984 4 8 0 -0.769910 0.275791 -1.203420 5 7 0 -2.139036 1.986200 0.764125 6 7 0 1.556389 -1.068329 0.257609 7 7 0 -1.855448 2.696739 -0.349192 8 7 0 -3.726649 3.486159 0.631562 9 7 0 8.613798 0.927586 -1.746026 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582433 0.305179 12 6 0 -1.382060 0.793758 1.068248 13 6 0 -2.971755 -0.418650 -0.466333 14 6 0 -0.802263 -2.536152 -0.888735 15 6 0 0.489373 -1.405807 0.914329 16 6 0 -3.934345 -0.803633 0.467656 17 6 0 -3.417773 -0.208024 -1.772168 18 6 0 2.655990 -0.964105 1.077921 19 6 0 -5.274483 -0.974171 0.158686 20 6 0 -4.752315 -0.367968 -2.134247 21 6 0 -3.261192 2.458884 1.325361 22 6 0 2.411948 -1.233503 2.402317 23 6 0 -5.660321 -0.748650 -1.156135 24 6 0 3.943140 -0.572107 0.491546 25 6 0 -2.836329 3.584684 -0.383278 26 6 0 5.139645 -0.644993 1.221754 27 6 0 3.983041 -0.109364 -0.833003 28 6 0 6.342573 -0.258826 0.652474 29 6 0 5.180582 0.277962 -1.414138 30 6 0 6.367997 0.206186 -0.671370 31 6 0 7.605740 0.603606 -1.263664 32 1 0 -1.530980 -2.008814 1.069288 33 1 0 -0.331584 1.063816 1.198872 34 1 0 -1.765730 0.383487 2.000955 35 1 0 -0.133831 -2.135167 -1.652070 36 1 0 -1.794022 -2.674808 -1.327210 37 1 0 -0.424420 -3.511159 -0.570246 38 1 0 -0.985533 1.225423 -1.277880 39 1 0 -2.686375 0.083489 -2.517741 40 1 0 -5.988707 -1.269859 0.918422 41 1 0 -5.088743 -0.202511 -3.151996 42 1 0 -3.687320 2.036013 2.224058 43 1 0 3.095250 -1.209140 3.239874 44 1 0 -2.900770 4.328124 -1.165693 45 1 0 5.137260 -1.017319 2.241168 46 1 0 3.057607 -0.056064 -1.396330 47 1 0 7.264188 -0.319544 1.222263 48 1 0 5.204257 0.637694 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545611 4.266737 6.301771 0.000000 5 N 4.998349 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869765 4.596698 6.344598 2.787309 1.350838 8 N 7.094589 4.644634 5.845486 4.734547 2.188142 9 N 9.345221 12.817358 15.677278 9.421955 11.092564 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391090 2.829681 4.997056 15 C 1.749178 4.155659 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298680 5.638709 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557619 21 C 5.884027 3.516315 5.730084 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040192 5.810475 23 C 7.505984 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623862 11.078869 5.079831 6.603946 25 C 7.016563 5.125746 6.190780 3.986415 2.087559 26 C 4.702747 8.726397 12.394332 6.453847 7.753180 27 C 4.966850 8.027625 10.984759 4.782896 6.664986 28 C 6.077123 9.994905 13.481798 7.370045 8.774412 29 C 6.285555 9.388562 12.192011 5.954222 7.825581 30 C 6.759502 10.295005 13.392455 7.158047 8.809013 31 C 8.184047 11.681369 14.639031 8.382279 10.049087 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241527 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292777 6.379763 3.357273 2.058590 35 H 4.400748 4.958509 6.931705 2.533496 5.181169 36 H 4.822399 3.917746 5.456412 3.125726 5.120323 37 H 3.893454 4.631580 7.088358 3.855031 5.911126 38 H 5.145133 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093387 5.749181 4.832936 2.128630 43 H 2.449393 6.824947 11.106640 6.073495 6.613417 44 H 7.958238 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713698 12.651302 6.959308 8.009199 46 H 4.893371 7.393362 10.047596 3.846716 5.986944 47 H 6.780743 10.862274 14.484374 8.413387 9.692624 48 H 7.109459 9.856512 12.292796 6.111094 8.123736 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602977 10.709162 12.825204 0.000000 10 C 3.191225 2.945105 4.383106 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385337 1.549793 13 C 4.631443 3.311421 4.125866 11.733500 1.531781 14 C 3.005304 5.365021 6.865244 10.069491 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501122 4.152308 4.297944 12.858982 2.570162 17 C 5.440810 3.592126 4.418180 12.085074 2.544934 18 C 1.375826 5.982599 7.793726 6.859202 4.382411 19 C 6.832237 5.042154 4.744886 14.146694 3.860733 20 C 6.783158 4.579377 4.853451 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360974 3.507292 22 C 2.314959 6.420925 7.943121 7.768011 4.753077 23 C 7.360826 5.196049 4.986838 14.384304 4.326838 24 C 2.448988 6.709382 8.678410 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833118 4.039378 26 C 3.734770 7.909890 9.799281 4.832232 6.781742 27 C 2.828019 6.495863 8.632037 4.832472 5.530522 28 C 4.870192 8.771901 10.743118 3.509821 7.876746 29 C 4.212127 7.516004 9.685876 3.509862 6.824108 30 C 5.063493 8.598354 10.693818 2.592089 7.897771 31 C 6.457886 9.733013 11.845845 1.163537 9.214007 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999410 2.717554 4.209045 9.418643 2.165580 34 H 4.022872 3.298845 3.917527 11.048553 2.202772 35 H 2.764392 5.292331 7.051427 9.268781 2.819094 36 H 4.039515 5.460202 6.747544 11.021587 2.763157 37 H 3.252133 6.374535 7.830167 10.137767 3.497060 38 H 3.752385 1.945246 4.033685 9.615354 1.929747 39 H 5.199068 3.496015 4.751678 11.357903 2.709196 40 H 7.576659 5.867246 5.274363 15.005372 4.724257 41 H 7.518832 5.168710 5.456821 13.820764 4.711593 42 H 6.403151 3.227062 2.154185 12.973345 3.908266 43 H 3.358842 7.255804 8.682593 7.738163 5.766175 44 H 7.142391 2.102567 2.149676 12.020221 4.873404 45 H 4.093866 8.330795 10.071794 5.636195 7.082076 46 H 2.452315 5.728221 7.917438 5.653417 4.738584 47 H 5.836968 9.733200 11.646064 3.491064 8.862120 48 H 4.845923 7.644710 9.863881 3.491079 7.148796 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404091 5.861208 4.277685 2.217226 19 C 4.445685 4.370793 2.449858 4.851559 5.829180 20 C 4.740726 4.792098 2.440266 4.674958 6.151928 21 C 4.803777 2.523864 3.402079 5.991572 5.401066 22 C 3.912915 4.503779 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135885 26 C 6.153967 6.680284 8.288286 6.583078 4.722116 27 C 5.200667 5.763219 6.971319 5.365775 4.115781 28 C 7.344226 7.807096 9.382643 7.655732 5.970267 29 C 6.562278 7.035379 8.236760 6.632475 5.501299 30 C 7.522331 7.964602 9.362875 7.679863 6.298507 31 C 8.895493 9.287331 10.656648 8.982938 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114108 33 H 2.845084 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614700 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623911 5.704604 3.426535 5.379790 7.007018 42 H 4.969447 2.862397 3.711550 6.238407 5.568328 43 H 4.949660 5.364127 7.153279 5.830693 3.498204 44 H 6.419487 4.448451 4.798541 7.183224 6.978361 45 H 6.339649 6.867115 8.570011 6.883392 4.849152 46 H 4.546970 5.148493 6.111429 4.615960 3.709013 47 H 8.285557 8.718988 10.374763 8.627705 6.868254 48 H 7.027571 7.463020 8.476434 6.967880 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090428 6.840403 4.147329 4.709929 22 C 6.648545 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602940 4.080654 7.279571 5.198218 4.728674 26 C 9.106653 9.076558 2.508199 10.473420 10.449419 27 C 8.053492 7.460819 2.478564 9.350566 8.835528 28 C 10.293008 10.057128 3.777475 11.649529 11.440029 29 C 9.369787 8.619518 3.758545 10.646595 9.979892 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612850 5.446800 5.718615 34 H 2.909150 4.161201 4.713767 4.189097 5.155995 35 H 4.550839 3.809538 4.075211 5.572526 4.968489 36 H 3.362116 2.986566 5.339829 4.148935 3.837228 37 H 4.552748 4.616869 4.323525 5.521844 5.572829 38 H 3.982394 2.866162 4.858449 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348068 4.591098 7.109986 3.980710 5.090006 43 H 7.567353 8.279026 2.219691 8.921959 9.548457 44 H 5.483706 4.605621 7.994939 5.958424 5.139999 45 H 9.245811 9.484219 2.740926 10.618049 10.833726 46 H 7.274661 6.488058 2.666037 8.525532 7.850903 47 H 11.234363 11.094293 4.655296 12.600714 12.476572 48 H 9.697085 8.688946 4.628184 10.915315 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860315 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229725 8.000340 0.000000 26 C 8.956497 3.029918 11.059130 1.403617 9.169648 27 C 7.983317 3.768198 9.669929 1.403621 7.768659 28 C 10.003550 4.411548 12.148269 2.425143 10.004879 29 C 9.139192 4.951282 10.892459 2.426007 8.733153 30 C 10.088749 5.212541 12.075890 2.799651 9.809020 31 C 11.324103 6.617391 13.335236 4.228203 10.894894 32 H 4.797867 4.233764 4.857157 5.688928 5.924619 33 H 3.247279 3.775305 6.101355 4.631395 3.889952 34 H 2.645771 4.497638 5.139727 5.981862 4.132604 35 H 6.304823 4.871555 5.719307 4.864149 6.452134 36 H 5.961838 5.803182 4.322917 6.375285 6.415501 37 H 6.876192 4.697748 5.948897 5.370383 7.496883 38 H 3.671091 5.579700 5.075966 5.536588 3.129197 39 H 4.554377 7.206549 3.375023 7.309999 4.103266 40 H 4.637722 8.530784 2.164090 9.965474 5.932832 41 H 5.519936 9.390086 2.146725 9.746123 5.204039 42 H 1.080769 6.922614 4.803414 8.247897 3.149725 43 H 7.584465 1.081201 9.808005 2.945851 8.443436 44 H 3.135173 8.478641 5.778308 8.578916 1.081216 45 H 9.135463 2.738618 11.322614 2.164558 9.573102 46 H 7.325283 4.029015 8.748693 2.148149 7.001414 47 H 10.886409 5.076620 13.148529 3.409852 10.947201 48 H 9.441522 5.892844 11.027411 3.411071 8.806648 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386296 33 H 5.731918 4.911299 6.825855 6.150558 7.008403 34 H 7.024893 6.428265 8.244728 7.741140 8.563310 35 H 6.187813 4.660835 7.125685 5.841471 6.979790 36 H 7.661142 6.340363 8.715520 7.574398 8.680369 37 H 6.510376 5.573775 7.606899 6.818038 7.743760 38 H 6.874913 5.163943 7.722072 6.239970 7.448564 39 H 8.704085 6.881617 9.575456 7.946369 9.241526 40 H 11.150008 10.190682 12.375515 11.514756 12.545688 41 H 11.133077 9.363956 12.047911 10.426411 11.729341 42 H 9.279424 8.531278 10.408405 9.745096 10.622672 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750900 8.196879 10.477844 9.042886 10.156021 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323280 3.300970 0.000000 34 H 9.926260 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289577 4.727717 0.000000 36 H 9.955278 2.501188 4.743114 4.520029 1.775663 37 H 9.049619 2.483865 4.905996 4.855766 1.774300 38 H 8.613758 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310388 4.507693 4.621278 3.491032 40 H 13.895336 4.521078 6.125989 4.662507 6.452578 41 H 12.859453 5.808584 6.569947 6.159442 5.525947 42 H 11.905847 4.726935 3.641035 2.544233 6.711959 43 H 6.626645 5.172323 4.590774 5.263127 5.934274 44 H 11.147573 6.857714 4.779915 5.184219 7.047456 45 H 4.583082 6.842645 5.943547 7.047782 6.647653 46 H 4.597639 5.563060 4.413141 5.916023 3.817505 47 H 2.673705 8.957232 7.720750 9.090656 8.141803 48 H 2.673388 8.041608 6.637234 8.267306 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672330 2.394605 0.000000 40 H 4.961061 6.180683 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195798 7.016107 4.496696 5.224835 4.234367 43 H 6.849191 5.674891 6.556675 8.261247 9.376092 44 H 7.091687 8.242646 3.647940 4.459924 6.724307 45 H 7.970148 6.712345 7.409601 9.223246 11.207166 46 H 5.513701 4.974395 4.243020 5.854090 9.416324 47 H 9.700425 8.515526 8.757599 10.637846 13.290396 48 H 7.821899 7.237606 6.324908 7.910474 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432979 7.587236 0.000000 44 H 5.409185 4.166874 9.274834 0.000000 45 H 11.589705 9.337898 2.281231 10.236717 0.000000 46 H 8.334676 7.935869 4.777592 7.401117 4.298879 47 H 13.105066 11.246677 4.716161 11.429327 2.459446 48 H 10.351898 10.136510 6.332084 8.996061 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698185278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155599697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001290 -0.000001744 -0.000001470 2 9 0.000000840 -0.000001193 0.000001013 3 9 -0.000000757 0.000000881 0.000002676 4 8 -0.000000598 0.000000811 0.000000553 5 7 0.000000152 -0.000000430 0.000002317 6 7 0.000000126 -0.000000147 -0.000001460 7 7 -0.000000187 0.000000024 0.000002847 8 7 0.000000122 -0.000000406 0.000004190 9 7 -0.000000863 0.000001221 -0.000003376 10 6 -0.000000138 -0.000000033 0.000000661 11 6 0.000000114 -0.000000112 -0.000000596 12 6 0.000000428 -0.000000637 0.000001213 13 6 -0.000000329 0.000000245 0.000001072 14 6 -0.000000365 0.000000552 -0.000001293 15 6 0.000000439 -0.000000668 -0.000001073 16 6 0.000000363 -0.000000321 0.000001181 17 6 -0.000000684 0.000001084 0.000001727 18 6 0.000000515 -0.000000714 -0.000001819 19 6 0.000000144 -0.000000185 0.000001945 20 6 -0.000000932 0.000001358 0.000001950 21 6 0.000000951 -0.000001164 0.000003174 22 6 0.000001146 -0.000001585 -0.000001856 23 6 -0.000000540 0.000000683 0.000002224 24 6 0.000000279 -0.000000292 -0.000002212 25 6 -0.000000122 0.000000239 0.000003558 26 6 0.000000620 -0.000000762 -0.000002793 27 6 -0.000000385 0.000000587 -0.000001945 28 6 0.000000310 -0.000000374 -0.000003068 29 6 -0.000000677 0.000000961 -0.000002240 30 6 -0.000000377 0.000000489 -0.000002788 31 6 -0.000000448 0.000000944 -0.000003214 32 1 0.000000553 -0.000000735 -0.000000592 33 1 0.000000544 -0.000000812 0.000000887 34 1 0.000000982 -0.000001334 0.000001050 35 1 -0.000000753 0.000001056 -0.000001301 36 1 -0.000000566 0.000000838 -0.000000888 37 1 -0.000000213 0.000000346 -0.000002082 38 1 -0.000000559 0.000000797 0.000001282 39 1 -0.000001200 0.000001599 0.000001331 40 1 0.000000434 -0.000000681 0.000001992 41 1 -0.000001490 0.000002004 0.000002251 42 1 0.000001027 -0.000001460 0.000003058 43 1 0.000001547 -0.000002103 -0.000002222 44 1 -0.000000600 0.000000752 0.000004206 45 1 0.000001057 -0.000001426 -0.000003040 46 1 -0.000000652 0.000000925 -0.000001441 47 1 0.000000587 -0.000000723 -0.000003593 48 1 -0.000001133 0.000001647 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000044 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= 1.59D-11 DEPred=-2.02D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00243 0.00344 0.00375 0.00644 Eigenvalues --- 0.00690 0.01009 0.01228 0.01477 0.01542 Eigenvalues --- 0.01826 0.01913 0.01928 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02175 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02222 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02439 Eigenvalues --- 0.02490 0.02510 0.02741 0.03092 0.04048 Eigenvalues --- 0.04910 0.05069 0.05427 0.05624 0.05661 Eigenvalues --- 0.05681 0.05952 0.06255 0.06702 0.06953 Eigenvalues --- 0.07813 0.08481 0.08779 0.09201 0.12501 Eigenvalues --- 0.13880 0.14776 0.15542 0.15970 0.15999 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16022 Eigenvalues --- 0.16052 0.16110 0.16191 0.16350 0.17242 Eigenvalues --- 0.17891 0.20348 0.20904 0.21742 0.22030 Eigenvalues --- 0.22504 0.22766 0.23101 0.23931 0.24207 Eigenvalues --- 0.24525 0.24689 0.24968 0.25006 0.25214 Eigenvalues --- 0.25379 0.25853 0.26141 0.26452 0.27487 Eigenvalues --- 0.28149 0.28655 0.30833 0.32066 0.32288 Eigenvalues --- 0.33145 0.33697 0.34224 0.34452 0.34454 Eigenvalues --- 0.34578 0.34714 0.34901 0.35158 0.35340 Eigenvalues --- 0.35370 0.35397 0.35469 0.35550 0.35588 Eigenvalues --- 0.35679 0.35915 0.35966 0.36197 0.36300 Eigenvalues --- 0.37622 0.41038 0.41825 0.42188 0.42368 Eigenvalues --- 0.43455 0.44579 0.45251 0.45742 0.46051 Eigenvalues --- 0.46569 0.46627 0.47209 0.47450 0.47758 Eigenvalues --- 0.48980 0.49408 0.49656 0.50056 0.52339 Eigenvalues --- 0.53146 0.53864 0.55398 0.56623 0.61378 Eigenvalues --- 0.63154 0.67079 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.28038447D-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= 1.25962872D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91537 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85315 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96781 -0.00000 0.00000 -0.00003 -0.00003 -2.96784 D90 0.17582 -0.00000 0.00000 -0.00003 -0.00003 0.17579 D91 0.18833 -0.00000 0.00000 -0.00003 -0.00003 0.18830 D92 -2.95123 -0.00000 0.00000 -0.00003 -0.00003 -2.95126 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000023 0.000004 NO Predicted change in Energy=-6.712379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632843 2.627162 2 9 0 -3.562652 -1.018484 1.751313 3 9 0 -6.953601 -0.906278 -1.480965 4 8 0 -0.769911 0.275779 -1.203432 5 7 0 -2.139018 1.986195 0.764121 6 7 0 1.556385 -1.068338 0.257604 7 7 0 -1.855435 2.696731 -0.349200 8 7 0 -3.726623 3.486165 0.631571 9 7 0 8.613787 0.927624 -1.746010 10 6 0 -1.497871 -0.216087 -0.101664 11 6 0 -0.873047 -1.582444 0.305169 12 6 0 -1.382046 0.793749 1.068239 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802270 -2.536161 -0.888747 15 6 0 0.489369 -1.405824 0.914321 16 6 0 -3.934345 -0.803624 0.467661 17 6 0 -3.417779 -0.208026 -1.772167 18 6 0 2.655985 -0.964117 1.077918 19 6 0 -5.274484 -0.974154 0.158697 20 6 0 -4.752323 -0.367962 -2.134241 21 6 0 -3.261165 2.458888 1.325367 22 6 0 2.411943 -1.233530 2.402311 23 6 0 -5.660327 -0.748635 -1.156123 24 6 0 3.943134 -0.572109 0.491547 25 6 0 -2.836311 3.584682 -0.383278 26 6 0 5.139634 -0.644959 1.221767 27 6 0 3.983039 -0.109391 -0.833011 28 6 0 6.342560 -0.258783 0.652491 29 6 0 5.180579 0.277945 -1.414142 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605730 0.603635 -1.263651 32 1 0 -1.530986 -2.008824 1.069276 33 1 0 -0.331568 1.063803 1.198856 34 1 0 -1.765712 0.383481 2.000949 35 1 0 -0.133833 -2.135179 -1.652080 36 1 0 -1.794028 -2.674810 -1.327225 37 1 0 -0.424434 -3.511171 -0.570258 38 1 0 -0.985530 1.225412 -1.277892 39 1 0 -2.686382 0.083480 -2.517745 40 1 0 -5.988707 -1.269836 0.918437 41 1 0 -5.088754 -0.202507 -3.151989 42 1 0 -3.687287 2.036021 2.224069 43 1 0 3.095244 -1.209174 3.239869 44 1 0 -2.900754 4.328120 -1.165694 45 1 0 5.137246 -1.017263 2.241189 46 1 0 3.057609 -0.056116 -1.396346 47 1 0 7.264171 -0.319473 1.222290 48 1 0 5.204257 0.637658 -2.437863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771156 4.686017 0.000000 4 O 4.545620 4.266736 6.301770 0.000000 5 N 4.998354 3.468339 6.048720 2.944697 0.000000 6 N 2.562171 5.332747 8.687275 3.058256 4.821072 7 N 5.869774 4.596690 6.344593 2.787308 1.350838 8 N 7.094592 4.644628 5.845490 4.734549 2.188142 9 N 9.345222 12.817343 15.677278 9.421947 11.092527 10 C 3.815775 2.888025 5.669552 1.409166 2.451672 11 C 2.840275 3.105377 6.373431 2.395726 3.814250 12 C 3.593743 2.916474 6.358519 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110106 6.391097 2.829678 4.997056 15 C 1.749178 4.155655 7.834842 2.983027 4.293807 16 C 5.235028 1.353545 3.594940 3.737820 3.330792 17 C 6.233274 3.618389 3.615853 2.751132 3.589232 18 C 2.536732 6.255227 9.944616 4.298682 5.638694 19 C 6.554755 2.338538 2.347879 4.869179 4.354463 20 C 7.394407 4.115340 2.358427 4.140098 4.557621 21 C 5.884027 3.516310 5.730089 4.167390 1.340764 22 C 1.712524 6.013804 10.143981 5.040198 5.810469 23 C 7.505980 3.595309 1.342733 4.996782 4.854508 24 C 3.975730 7.623850 11.078868 5.079829 6.603923 25 C 7.016570 5.125738 6.190777 3.986415 2.087559 26 C 4.702747 8.726380 12.394329 6.453841 7.753141 27 C 4.966851 8.027617 10.984762 4.782897 6.664976 28 C 6.077123 9.994888 13.481795 7.370038 8.774370 29 C 6.285556 9.388553 12.192013 5.954220 7.825565 30 C 6.759503 10.294991 13.392454 7.158041 8.808981 31 C 8.184048 11.681355 14.639030 8.382272 10.049053 32 H 2.797424 2.360850 6.092954 3.311170 4.052530 33 H 3.241538 3.883430 7.410397 2.565953 2.075254 34 H 3.293387 2.292775 6.379765 3.357273 2.058590 35 H 4.400744 4.958517 6.931718 2.533495 5.181169 36 H 4.822397 3.917760 5.456422 3.125718 5.120323 37 H 3.893448 4.631587 7.088363 3.855029 5.911125 38 H 5.145143 4.566477 6.340601 0.976647 2.465591 39 H 6.426998 4.495223 4.501521 2.331793 3.832828 40 H 6.972938 2.577325 2.611575 5.841839 5.044368 41 H 8.347113 5.199728 2.601013 4.762146 5.369103 42 H 5.780838 3.093385 5.749192 4.832939 2.128630 43 H 2.449392 6.824935 11.106634 6.073502 6.613412 44 H 7.958247 6.126436 6.627510 4.578579 3.128744 45 H 4.435289 8.713679 12.651298 6.959302 8.009152 46 H 4.893372 7.393360 10.047600 3.846723 5.986951 47 H 6.780742 10.862255 14.484370 8.413378 9.692574 48 H 7.109460 9.856506 12.292800 6.111094 8.123728 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709129 12.825161 0.000000 10 C 3.191220 2.945103 4.383108 10.308132 0.000000 11 C 2.483688 4.438988 5.825824 10.025357 1.556551 12 C 3.571957 2.419621 3.596779 10.385307 1.549793 13 C 4.631441 3.311418 4.125869 11.733492 1.531781 14 C 3.005309 5.365019 6.865247 10.069501 2.546783 15 C 1.297573 4.891375 6.464216 8.861631 2.529194 16 C 5.501119 4.152302 4.297942 12.858973 2.570162 17 C 5.440810 3.592125 4.418188 12.085072 2.544934 18 C 1.375826 5.982590 7.793710 6.859203 4.382406 19 C 6.832234 5.042147 4.744885 14.146687 3.860733 20 C 6.783159 4.579375 4.853459 13.434366 3.840038 21 C 6.065495 2.199277 1.324123 12.360931 3.507294 22 C 2.314959 6.420925 7.943112 7.768013 4.753076 23 C 7.360826 5.196044 4.986842 14.384302 4.326838 24 C 2.448989 6.709365 8.678385 5.391740 5.484815 25 C 6.430949 1.323532 1.353616 11.833079 4.039378 26 C 3.734773 7.909856 9.799236 4.832232 6.781731 27 C 2.828016 6.495858 8.632028 4.832473 5.530518 28 C 4.870194 8.771863 10.743068 3.509821 7.876734 29 C 4.212125 7.515992 9.685859 3.509863 6.824102 30 C 5.063493 8.598326 10.693781 2.592089 7.897761 31 C 6.457886 9.732981 11.845804 1.163537 9.213996 32 H 3.327940 4.925402 5.933574 10.930004 2.141519 33 H 2.999391 2.717555 4.209044 9.418607 2.165580 34 H 4.022855 3.298844 3.917526 11.048520 2.202772 35 H 2.764395 5.292331 7.051433 9.268789 2.819096 36 H 4.039518 5.460197 6.747549 11.021594 2.763155 37 H 3.252143 6.374533 7.830169 10.137787 3.497060 38 H 3.752382 1.945246 4.033688 9.615337 1.929747 39 H 5.199069 3.496017 4.751689 11.357904 2.709196 40 H 7.576656 5.867239 5.274359 15.005364 4.724257 41 H 7.518834 5.168709 5.456832 13.820768 4.711593 42 H 6.403134 3.227062 2.154185 12.973300 3.908269 43 H 3.358843 7.255806 8.682585 7.738166 5.766175 44 H 7.142382 2.102567 2.149676 12.020183 4.873403 45 H 4.093871 8.330754 10.071738 5.636194 7.082064 46 H 2.452309 5.728236 7.917449 5.653417 4.738585 47 H 5.836971 9.733154 11.646002 3.491063 8.862106 48 H 4.845920 7.644708 9.863875 3.491079 7.148793 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892060 3.854881 2.489387 0.000000 16 C 3.162991 3.070264 1.395395 3.827717 4.486802 17 C 3.560900 3.635336 1.395886 3.611306 4.890577 18 C 3.665178 4.404076 5.861205 4.277689 2.217227 19 C 4.445686 4.370792 2.449858 4.851567 5.829177 20 C 4.740725 4.792099 2.440266 4.674961 6.151928 21 C 4.803777 2.523864 3.402084 5.991576 5.401061 22 C 3.912915 4.503772 6.154460 4.781117 2.437231 23 C 5.074314 5.062650 2.795194 5.183383 6.522070 24 C 4.924542 5.527720 6.982607 5.318042 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135884 26 C 6.153970 6.680252 8.288278 6.583094 4.722118 27 C 5.200664 5.763207 6.971318 5.365772 4.115779 28 C 7.344229 7.807062 9.382634 7.655747 5.970268 29 C 6.562276 7.035362 8.236757 6.632475 5.501297 30 C 7.522331 7.964575 9.362869 7.679872 6.298507 31 C 8.895493 9.287302 10.656641 8.982947 7.708702 32 H 1.094781 2.806528 2.638668 2.154754 2.114109 33 H 2.845083 1.092472 3.455592 4.188005 2.618006 34 H 2.745430 1.088792 2.861022 4.219346 3.076974 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235432 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786087 3.728878 39 H 3.745975 3.881373 2.131164 3.614697 4.907392 40 H 5.161764 5.049965 3.426967 5.636366 6.479505 41 H 5.623909 5.704606 3.426535 5.379792 7.007018 42 H 4.969448 2.862397 3.711557 6.238413 5.568320 43 H 4.949659 5.364122 7.153276 5.830693 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867077 8.570002 6.883415 4.849157 46 H 4.546964 5.148494 6.111432 4.615945 3.709009 47 H 8.285560 8.718949 10.374752 8.627726 6.868256 48 H 7.027567 7.463009 8.476433 6.967874 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620469 6.751686 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090437 6.840384 4.147330 4.709938 22 C 6.648538 7.243175 1.373374 8.011382 8.523862 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880917 7.709734 1.467738 9.232384 9.085561 25 C 4.602935 4.080656 7.279560 5.198213 4.728675 26 C 9.106642 9.076555 2.508199 10.473411 10.449417 27 C 8.053489 7.460821 2.478564 9.350564 8.835532 28 C 10.292997 10.057125 3.777476 11.649520 11.440028 29 C 9.369782 8.619519 3.758545 10.646592 9.979894 30 C 10.414182 9.856196 4.267154 11.731556 11.230806 31 C 11.753772 11.065041 5.695680 13.054211 12.426722 32 H 2.755100 3.857027 4.315346 3.989169 4.830317 33 H 4.123340 4.468694 3.612832 5.446799 5.718616 34 H 2.909151 4.161203 4.713747 4.189099 5.155997 35 H 4.550849 3.809546 4.075213 5.572539 4.968499 36 H 3.362128 2.986564 5.339832 4.148948 3.837230 37 H 4.552753 4.616867 4.323534 5.521849 5.572830 38 H 3.982393 2.866163 4.858447 5.029613 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846539 2.167048 8.857378 3.404493 1.084607 42 H 3.348073 4.591109 7.109964 3.980717 5.090019 43 H 7.567346 8.279026 2.219692 8.921951 9.548455 44 H 5.483700 4.605622 7.994931 5.958416 5.139998 45 H 9.245799 9.484215 2.740927 10.618039 10.833723 46 H 7.274662 6.488063 2.666037 8.525534 7.850909 47 H 11.234350 11.094289 4.655296 12.600703 12.476569 48 H 9.697083 8.688949 4.628185 10.915314 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854044 0.000000 23 C 4.711897 8.835107 0.000000 24 C 7.860288 2.536345 9.745381 0.000000 25 C 2.089828 7.649761 5.229722 8.000320 0.000000 26 C 8.956451 3.029916 11.059126 1.403617 9.169609 27 C 7.983304 3.768201 9.669930 1.403621 7.768654 28 C 10.003501 4.411547 12.148265 2.425143 10.004835 29 C 9.139173 4.951284 10.892460 2.426007 8.733140 30 C 10.088712 5.212542 12.075888 2.799651 9.808988 31 C 11.324063 6.617392 13.335234 4.228203 10.894858 32 H 4.797869 4.233764 4.857153 5.688929 5.924618 33 H 3.247277 3.775300 6.101355 4.631368 3.889952 34 H 2.645771 4.497624 5.139730 5.981837 4.132603 35 H 6.304827 4.871554 5.719319 4.864153 6.452136 36 H 5.961844 5.803182 4.322926 6.375290 6.415500 37 H 6.876194 4.697750 5.948900 5.370398 7.496883 38 H 3.671094 5.579705 5.075965 5.536581 3.129198 39 H 4.554387 7.206552 3.375023 7.310001 4.103273 40 H 4.637721 8.530776 2.164089 9.965467 5.932825 41 H 5.519947 9.390086 2.146725 9.746126 5.204043 42 H 1.080769 6.922596 4.803425 8.247867 3.149725 43 H 7.584453 1.081201 9.808000 2.945852 8.443435 44 H 3.135173 8.478641 5.778303 8.578899 1.081216 45 H 9.135407 2.738614 11.322609 2.164559 9.573053 46 H 7.325290 4.029018 8.748697 2.148149 7.001430 47 H 10.886350 5.076619 13.148523 3.409852 10.947147 48 H 9.441512 5.892847 11.027414 3.411071 8.806646 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134413 8.076453 7.512775 8.386297 33 H 5.731879 4.911283 6.825814 6.150537 7.008370 34 H 7.024857 6.428250 8.244690 7.741121 8.563280 35 H 6.187827 4.660830 7.125699 5.841469 6.979797 36 H 7.661157 6.340358 8.715534 7.574396 8.680375 37 H 6.510405 5.573775 7.606928 6.818043 7.743778 38 H 6.874897 5.163942 7.722054 6.239965 7.448550 39 H 8.704085 6.881621 9.575455 7.946373 9.241527 40 H 11.149998 10.190679 12.375505 11.514752 12.545680 41 H 11.133078 9.363961 12.047912 10.426417 11.729344 42 H 9.279374 8.531262 10.408353 9.745074 10.622632 43 H 2.927559 4.311154 4.259440 5.312247 5.292625 44 H 9.750863 8.196877 10.477802 9.042876 10.155991 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323245 3.300974 0.000000 34 H 9.926229 2.578029 1.778471 0.000000 35 H 8.219052 3.061663 4.289571 4.727716 0.000000 36 H 9.955285 2.501189 4.743111 4.520032 1.775663 37 H 9.049639 2.483864 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566723 3.473950 3.486973 39 H 10.381276 4.310382 4.507694 4.621280 3.491036 40 H 13.895328 4.521077 6.125988 4.662508 6.452591 41 H 12.859457 5.808577 6.569948 6.159445 5.525957 42 H 11.905804 4.726938 3.641033 2.544233 6.711965 43 H 6.626648 5.172322 4.590772 5.263113 5.934272 44 H 11.147538 6.857712 4.779915 5.184219 7.047458 45 H 4.583081 6.842652 5.943502 7.047739 6.647673 46 H 4.597639 5.563054 4.413141 5.916020 3.817487 47 H 2.673705 8.957238 7.720702 9.090612 8.141821 48 H 2.673388 8.041604 6.637220 8.267293 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983446 4.821908 0.000000 39 H 3.133975 4.672326 2.394607 0.000000 40 H 4.961077 6.180691 6.006822 4.954206 0.000000 41 H 4.505249 6.274431 4.731558 2.501089 4.303193 42 H 6.195808 7.016111 4.496699 5.224846 4.234371 43 H 6.849191 5.674891 6.556682 8.261251 9.376081 44 H 7.091683 8.242645 3.647940 4.459929 6.724297 45 H 7.970170 6.712384 7.409582 9.223245 11.207154 46 H 5.513685 4.974379 4.243032 5.854097 9.416325 47 H 9.700444 8.515562 8.757576 10.637844 13.290383 48 H 7.821890 7.237603 6.324908 7.910479 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432979 7.587217 0.000000 44 H 5.409186 4.166875 9.274837 0.000000 45 H 11.589706 9.337838 2.281220 10.236670 0.000000 46 H 8.334683 7.935872 4.777598 7.401136 4.298879 47 H 13.105066 11.246615 4.716157 11.429273 2.459446 48 H 10.351905 10.136498 6.332090 8.996062 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1705014029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1162428517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001186 -0.000001721 -0.000001398 2 9 0.000000800 -0.000001235 0.000001028 3 9 -0.000000723 0.000000873 0.000002667 4 8 -0.000000415 0.000000722 0.000000458 5 7 0.000000400 -0.000000556 0.000002337 6 7 0.000000143 -0.000000181 -0.000001269 7 7 -0.000000195 0.000000391 0.000002524 8 7 0.000000391 -0.000000420 0.000003906 9 7 -0.000000884 0.000001198 -0.000003387 10 6 -0.000000047 0.000000041 0.000000702 11 6 0.000000296 -0.000000291 -0.000000732 12 6 0.000000692 -0.000000853 0.000001163 13 6 -0.000000047 0.000000306 0.000001075 14 6 -0.000000420 0.000000543 -0.000001178 15 6 0.000000521 -0.000000559 -0.000001110 16 6 0.000000160 -0.000000427 0.000001669 17 6 -0.000000915 0.000001159 0.000001249 18 6 0.000000549 -0.000000691 -0.000001899 19 6 -0.000000112 -0.000000178 0.000001689 20 6 -0.000001152 0.000001295 0.000002058 21 6 0.000000445 -0.000000870 0.000003185 22 6 0.000001140 -0.000001549 -0.000001966 23 6 -0.000000235 0.000000718 0.000002238 24 6 0.000000221 -0.000000298 -0.000002203 25 6 -0.000000273 0.000000143 0.000003855 26 6 0.000000590 -0.000000738 -0.000002857 27 6 -0.000000389 0.000000578 -0.000001857 28 6 0.000000237 -0.000000386 -0.000003156 29 6 -0.000000631 0.000000962 -0.000002168 30 6 -0.000000286 0.000000493 -0.000002853 31 6 -0.000000563 0.000000927 -0.000003134 32 1 0.000000516 -0.000000733 -0.000000518 33 1 0.000000573 -0.000000798 0.000000886 34 1 0.000000872 -0.000001387 0.000001147 35 1 -0.000000725 0.000001104 -0.000001324 36 1 -0.000000605 0.000000824 -0.000000911 37 1 -0.000000224 0.000000361 -0.000002111 38 1 -0.000000673 0.000000846 0.000001348 39 1 -0.000001150 0.000001631 0.000001353 40 1 0.000000507 -0.000000690 0.000002035 41 1 -0.000001432 0.000002006 0.000002321 42 1 0.000000973 -0.000001541 0.000003160 43 1 0.000001574 -0.000002108 -0.000002229 44 1 -0.000000601 0.000000695 0.000004290 45 1 0.000001083 -0.000001465 -0.000003036 46 1 -0.000000621 0.000000958 -0.000001474 47 1 0.000000605 -0.000000757 -0.000003557 48 1 -0.000001159 0.000001657 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004290 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000051 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 DE= -1.09D-11 DEPred=-6.71D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00235 0.00327 0.00369 0.00656 Eigenvalues --- 0.00689 0.01022 0.01254 0.01484 0.01540 Eigenvalues --- 0.01821 0.01910 0.01930 0.02051 0.02063 Eigenvalues --- 0.02123 0.02131 0.02163 0.02172 0.02178 Eigenvalues --- 0.02183 0.02197 0.02205 0.02223 0.02230 Eigenvalues --- 0.02245 0.02256 0.02269 0.02284 0.02455 Eigenvalues --- 0.02489 0.02511 0.02742 0.03104 0.04059 Eigenvalues --- 0.04893 0.05105 0.05434 0.05630 0.05662 Eigenvalues --- 0.05682 0.05955 0.06263 0.06704 0.06950 Eigenvalues --- 0.07836 0.08456 0.08788 0.09205 0.12575 Eigenvalues --- 0.14114 0.14813 0.15580 0.15978 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16011 0.16023 Eigenvalues --- 0.16050 0.16119 0.16200 0.16384 0.17269 Eigenvalues --- 0.17893 0.20326 0.20923 0.21748 0.22003 Eigenvalues --- 0.22510 0.22762 0.23148 0.23993 0.24232 Eigenvalues --- 0.24481 0.24721 0.24966 0.25004 0.25213 Eigenvalues --- 0.25411 0.25845 0.26118 0.26458 0.27429 Eigenvalues --- 0.28131 0.28673 0.30779 0.32057 0.32308 Eigenvalues --- 0.33159 0.33676 0.34261 0.34453 0.34464 Eigenvalues --- 0.34569 0.34712 0.34901 0.35252 0.35340 Eigenvalues --- 0.35372 0.35403 0.35470 0.35551 0.35591 Eigenvalues --- 0.35675 0.35915 0.35963 0.36189 0.36335 Eigenvalues --- 0.37690 0.41030 0.41850 0.42200 0.42364 Eigenvalues --- 0.43470 0.44626 0.45173 0.45689 0.46035 Eigenvalues --- 0.46575 0.46719 0.47215 0.47453 0.47787 Eigenvalues --- 0.49025 0.49355 0.49672 0.50118 0.52349 Eigenvalues --- 0.53135 0.53915 0.55392 0.56563 0.61327 Eigenvalues --- 0.63204 0.67063 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.85877031D-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= 1.35039048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -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 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.288488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632807 2.627174 2 9 0 -3.562658 -1.018494 1.751310 3 9 0 -6.953592 -0.906302 -1.480985 4 8 0 -0.769909 0.275792 -1.203419 5 7 0 -2.139038 1.986200 0.764125 6 7 0 1.556390 -1.068328 0.257610 7 7 0 -1.855449 2.696740 -0.349191 8 7 0 -3.726654 3.486157 0.631561 9 7 0 8.613800 0.927582 -1.746027 10 6 0 -1.497873 -0.216078 -0.101656 11 6 0 -0.873042 -1.582432 0.305179 12 6 0 -1.382061 0.793759 1.068248 13 6 0 -2.971755 -0.418649 -0.466333 14 6 0 -0.802263 -2.536151 -0.888734 15 6 0 0.489373 -1.405805 0.914330 16 6 0 -3.934345 -0.803633 0.467656 17 6 0 -3.417773 -0.208025 -1.772168 18 6 0 2.655990 -0.964103 1.077922 19 6 0 -5.274482 -0.974172 0.158685 20 6 0 -4.752314 -0.367969 -2.134248 21 6 0 -3.261195 2.458883 1.325360 22 6 0 2.411949 -1.233501 2.402318 23 6 0 -5.660320 -0.748652 -1.156136 24 6 0 3.943141 -0.572107 0.491546 25 6 0 -2.836332 3.584684 -0.383278 26 6 0 5.139646 -0.644996 1.221752 27 6 0 3.983041 -0.109362 -0.833003 28 6 0 6.342574 -0.258831 0.652473 29 6 0 5.180583 0.277963 -1.414138 30 6 0 6.367998 0.206184 -0.671371 31 6 0 7.605742 0.603603 -1.263665 32 1 0 -1.530979 -2.008813 1.069288 33 1 0 -0.331585 1.063818 1.198873 34 1 0 -1.765730 0.383489 2.000956 35 1 0 -0.133831 -2.135165 -1.652070 36 1 0 -1.794022 -2.674807 -1.327209 37 1 0 -0.424420 -3.511157 -0.570246 38 1 0 -0.985534 1.225425 -1.277879 39 1 0 -2.686375 0.083489 -2.517741 40 1 0 -5.988707 -1.269860 0.918421 41 1 0 -5.088742 -0.202512 -3.151997 42 1 0 -3.687323 2.036011 2.224056 43 1 0 3.095250 -1.209137 3.239874 44 1 0 -2.900773 4.328123 -1.165693 45 1 0 5.137261 -1.017325 2.241165 46 1 0 3.057607 -0.056058 -1.396328 47 1 0 7.264190 -0.319552 1.222261 48 1 0 5.204257 0.637698 -2.437851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998348 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332755 8.687275 3.058257 4.821088 7 N 5.869765 4.596698 6.344599 2.787309 1.350838 8 N 7.094589 4.644633 5.845484 4.734546 2.188142 9 N 9.345221 12.817359 15.677278 9.421956 11.092568 10 C 3.815771 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105375 6.373430 2.395726 3.814251 12 C 3.593737 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391088 2.829681 4.997056 15 C 1.749178 4.155659 7.834843 2.983023 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298680 5.638711 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557619 21 C 5.884026 3.516313 5.730082 4.167387 1.340765 22 C 1.712524 6.013814 10.143986 5.040191 5.810476 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623863 11.078869 5.079831 6.603949 25 C 7.016563 5.125745 6.190779 3.986414 2.087559 26 C 4.702747 8.726398 12.394332 6.453848 7.753184 27 C 4.966850 8.027625 10.984759 4.782896 6.664987 28 C 6.077123 9.994907 13.481798 7.370046 8.774416 29 C 6.285554 9.388563 12.192011 5.954222 7.825583 30 C 6.759502 10.295006 13.392455 7.158047 8.809016 31 C 8.184047 11.681370 14.639031 8.382280 10.049091 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241527 3.883432 7.410397 2.565954 2.075255 34 H 3.293388 2.292777 6.379763 3.357273 2.058591 35 H 4.400749 4.958508 6.931703 2.533496 5.181169 36 H 4.822399 3.917745 5.456411 3.125726 5.120322 37 H 3.893455 4.631580 7.088357 3.855031 5.911125 38 H 5.145132 4.566478 6.340601 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331794 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093384 5.749178 4.832935 2.128631 43 H 2.449393 6.824948 11.106640 6.073494 6.613417 44 H 7.958238 6.126444 6.627516 4.578579 3.128744 45 H 4.435290 8.713699 12.651303 6.959309 8.009204 46 H 4.893371 7.393362 10.047595 3.846715 5.986944 47 H 6.780743 10.862276 14.484375 8.413388 9.692630 48 H 7.109459 9.856513 12.292795 6.111094 8.123737 6 7 8 9 10 6 N 0.000000 7 N 5.117088 0.000000 8 N 6.985250 2.255318 0.000000 9 N 7.602977 10.709167 12.825210 0.000000 10 C 3.191226 2.945105 4.383105 10.308145 0.000000 11 C 2.483688 4.438991 5.825823 10.025357 1.556551 12 C 3.571973 2.419622 3.596779 10.385340 1.549793 13 C 4.631443 3.311422 4.125864 11.733501 1.531781 14 C 3.005303 5.365022 6.865242 10.069490 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529195 16 C 5.501123 4.152308 4.297941 12.858983 2.570162 17 C 5.440810 3.592127 4.418178 12.085075 2.544934 18 C 1.375826 5.982601 7.793728 6.859202 4.382411 19 C 6.832237 5.042154 4.744883 14.146695 3.860733 20 C 6.783158 4.579377 4.853449 13.434366 3.840038 21 C 6.065512 2.199277 1.324123 12.360979 3.507291 22 C 2.314959 6.420925 7.943122 7.768011 4.753077 23 C 7.360826 5.196049 4.986836 14.384305 4.326838 24 C 2.448988 6.709385 8.678413 5.391739 5.484822 25 C 6.430962 1.323532 1.353616 11.833123 4.039378 26 C 3.734770 7.909894 9.799287 4.832232 6.781743 27 C 2.828019 6.495864 8.632039 4.832473 5.530523 28 C 4.870192 8.771905 10.743124 3.509821 7.876748 29 C 4.212127 7.516006 9.685879 3.509863 6.824109 30 C 5.063493 8.598358 10.693823 2.592089 7.897772 31 C 6.457886 9.733017 11.845851 1.163537 9.214008 32 H 3.327940 4.925403 5.933573 10.930003 2.141519 33 H 2.999412 2.717554 4.209045 9.418646 2.165580 34 H 4.022874 3.298845 3.917527 11.048555 2.202772 35 H 2.764392 5.292332 7.051426 9.268780 2.819094 36 H 4.039515 5.460202 6.747542 11.021586 2.763156 37 H 3.252132 6.374536 7.830166 10.137765 3.497060 38 H 3.752387 1.945246 4.033684 9.615357 1.929747 39 H 5.199067 3.496016 4.751677 11.357904 2.709197 40 H 7.576659 5.867246 5.274360 15.005373 4.724257 41 H 7.518831 5.168711 5.456819 13.820764 4.711593 42 H 6.403152 3.227062 2.154185 12.973350 3.908264 43 H 3.358842 7.255804 8.682595 7.738163 5.766175 44 H 7.142393 2.102567 2.149676 12.020227 4.873404 45 H 4.093866 8.330800 10.071801 5.636195 7.082077 46 H 2.452316 5.728221 7.917437 5.653417 4.738584 47 H 5.836968 9.733206 11.646072 3.491063 8.862122 48 H 4.845923 7.644711 9.863883 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560901 3.635335 1.395886 3.611304 4.890576 18 C 3.665178 4.404092 5.861208 4.277684 2.217226 19 C 4.445685 4.370793 2.449858 4.851558 5.829180 20 C 4.740725 4.792098 2.440267 4.674957 6.151928 21 C 4.803776 2.523864 3.402077 5.991571 5.401067 22 C 3.912915 4.503780 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522070 24 C 4.924541 5.527743 6.982612 5.318035 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153967 6.680287 8.288286 6.583077 4.722116 27 C 5.200667 5.763220 6.971319 5.365775 4.115781 28 C 7.344226 7.807099 9.382643 7.655730 5.970267 29 C 6.562278 7.035380 8.236760 6.632475 5.501299 30 C 7.522331 7.964605 9.362876 7.679862 6.298507 31 C 8.895493 9.287334 10.656649 8.982937 7.708702 32 H 1.094781 2.806526 2.638671 2.154754 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076983 35 H 2.163972 4.187697 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786089 3.728874 39 H 3.745977 3.881371 2.131164 3.614700 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479507 41 H 5.623910 5.704604 3.426535 5.379789 7.007018 42 H 4.969446 2.862397 3.711548 6.238405 5.568328 43 H 4.949659 5.364128 7.153279 5.830693 3.498204 44 H 6.419487 4.448451 4.798541 7.183224 6.978361 45 H 6.339648 6.867119 8.570012 6.883390 4.849152 46 H 4.546971 5.148492 6.111429 4.615961 3.709013 47 H 8.285556 8.718992 10.374764 8.627703 6.868253 48 H 7.027571 7.463020 8.476434 6.967881 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439883 4.090426 6.840405 4.147326 4.709927 22 C 6.648545 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602939 4.080653 7.279573 5.198218 4.728673 26 C 9.106654 9.076559 2.508199 10.473420 10.449419 27 C 8.053492 7.460819 2.478564 9.350566 8.835528 28 C 10.293009 10.057129 3.777475 11.649530 11.440030 29 C 9.369787 8.619518 3.758544 10.646596 9.979891 30 C 10.414192 9.856198 4.267153 11.731563 11.230806 31 C 11.753782 11.065043 5.695680 13.054218 12.426722 32 H 2.755102 3.857033 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612852 5.446800 5.718615 34 H 2.909151 4.161201 4.713768 4.189098 5.155995 35 H 4.550838 3.809537 4.075210 5.572525 4.968488 36 H 3.362115 2.986565 5.339828 4.148934 3.837227 37 H 4.552747 4.616868 4.323524 5.521843 5.572828 38 H 3.982393 2.866162 4.858450 5.029614 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348065 4.591096 7.109989 3.980707 5.090004 43 H 7.567354 8.279025 2.219691 8.921959 9.548457 44 H 5.483706 4.605621 7.994941 5.958423 5.139999 45 H 9.245812 9.484220 2.740926 10.618050 10.833726 46 H 7.274661 6.488057 2.666037 8.525532 7.850903 47 H 11.234364 11.094294 4.655296 12.600715 12.476572 48 H 9.697085 8.688946 4.628184 10.915315 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854057 0.000000 23 C 4.711889 8.835111 0.000000 24 C 7.860318 2.536344 9.745383 0.000000 25 C 2.089828 7.649765 5.229724 8.000343 0.000000 26 C 8.956502 3.029918 11.059130 1.403616 9.169654 27 C 7.983318 3.768198 9.669929 1.403621 7.768660 28 C 10.003556 4.411548 12.148270 2.425143 10.004884 29 C 9.139194 4.951281 10.892459 2.426007 8.733155 30 C 10.088754 5.212541 12.075891 2.799651 9.809024 31 C 11.324108 6.617391 13.335237 4.228203 10.894899 32 H 4.797866 4.233764 4.857157 5.688928 5.924618 33 H 3.247279 3.775305 6.101355 4.631397 3.889952 34 H 2.645771 4.497638 5.139728 5.981864 4.132604 35 H 6.304822 4.871555 5.719305 4.864148 6.452134 36 H 5.961836 5.803182 4.322916 6.375284 6.415500 37 H 6.876191 4.697748 5.948895 5.370382 7.496883 38 H 3.671091 5.579700 5.075965 5.536589 3.129196 39 H 4.554376 7.206549 3.375023 7.309999 4.103266 40 H 4.637720 8.530784 2.164090 9.965474 5.932831 41 H 5.519934 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922616 4.803411 8.247900 3.149725 43 H 7.584466 1.081201 9.808005 2.945851 8.443437 44 H 3.135173 8.478642 5.778307 8.578919 1.081216 45 H 9.135469 2.738618 11.322615 2.164558 9.573108 46 H 7.325283 4.029014 8.748692 2.148149 7.001413 47 H 10.886416 5.076621 13.148530 3.409852 10.947208 48 H 9.441523 5.892844 11.027411 3.411071 8.806650 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134415 8.076449 7.512777 8.386295 33 H 5.731922 4.911300 6.825859 6.150559 7.008406 34 H 7.024896 6.428266 8.244731 7.741141 8.563312 35 H 6.187812 4.660835 7.125684 5.841472 6.979790 36 H 7.661141 6.340363 8.715519 7.574398 8.680368 37 H 6.510373 5.573775 7.606896 6.818038 7.743758 38 H 6.874916 5.163944 7.722075 6.239972 7.448566 39 H 8.704085 6.881616 9.575456 7.946369 9.241526 40 H 11.150009 10.190682 12.375516 11.514756 12.545688 41 H 11.133077 9.363956 12.047911 10.426411 11.729341 42 H 9.279429 8.531279 10.408411 9.745099 10.622676 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750905 8.196881 10.477850 9.042888 10.156025 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323283 3.300970 0.000000 34 H 9.926263 2.578026 1.778471 0.000000 35 H 8.219044 3.061663 4.289578 4.727718 0.000000 36 H 9.955278 2.501188 4.743114 4.520029 1.775663 37 H 9.049617 2.483865 4.905996 4.855766 1.774300 38 H 8.613761 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310388 4.507693 4.621278 3.491031 40 H 13.895337 4.521078 6.125989 4.662507 6.452577 41 H 12.859453 5.808584 6.569947 6.159442 5.525946 42 H 11.905852 4.726934 3.641036 2.544233 6.711958 43 H 6.626645 5.172323 4.590774 5.263127 5.934274 44 H 11.147578 6.857714 4.779915 5.184220 7.047456 45 H 4.583082 6.842644 5.943552 7.047785 6.647651 46 H 4.597639 5.563060 4.413140 5.916023 3.817507 47 H 2.673705 8.957232 7.720754 9.090659 8.141801 48 H 2.673388 8.041608 6.637235 8.267307 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133984 4.672330 2.394605 0.000000 40 H 4.961060 6.180682 6.006823 4.954207 0.000000 41 H 4.505249 6.274430 4.731558 2.501089 4.303193 42 H 6.195795 7.016106 4.496695 5.224833 4.234363 43 H 6.849191 5.674891 6.556675 8.261247 9.376092 44 H 7.091686 8.242646 3.647940 4.459924 6.724306 45 H 7.970146 6.712341 7.409604 9.223246 11.207167 46 H 5.513702 4.974397 4.243020 5.854089 9.416324 47 H 9.700423 8.515523 8.757602 10.637847 13.290397 48 H 7.821900 7.237607 6.324909 7.910474 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432978 7.587238 0.000000 44 H 5.409184 4.166874 9.274835 0.000000 45 H 11.589705 9.337904 2.281232 10.236723 0.000000 46 H 8.334675 7.935869 4.777591 7.401117 4.298879 47 H 13.105066 11.246684 4.716161 11.429334 2.459447 48 H 10.351898 10.136512 6.332083 8.996062 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698129695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155544035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1198 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2482 1003. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001279 -0.000001748 -0.000001507 2 9 0.000000819 -0.000001170 0.000000948 3 9 -0.000000759 0.000000872 0.000002676 4 8 -0.000000610 0.000000813 0.000000544 5 7 0.000000234 -0.000000516 0.000002318 6 7 0.000000085 -0.000000138 -0.000001442 7 7 -0.000000126 0.000000077 0.000002734 8 7 0.000000224 -0.000000435 0.000004116 9 7 -0.000000770 0.000001257 -0.000003432 10 6 -0.000000086 -0.000000073 0.000000641 11 6 0.000000099 -0.000000071 -0.000000550 12 6 0.000000476 -0.000000688 0.000001205 13 6 -0.000000331 0.000000260 0.000001085 14 6 -0.000000358 0.000000514 -0.000001302 15 6 0.000000443 -0.000000676 -0.000001073 16 6 0.000000337 -0.000000377 0.000001308 17 6 -0.000000740 0.000001097 0.000001656 18 6 0.000000468 -0.000000745 -0.000001819 19 6 0.000000169 -0.000000178 0.000001933 20 6 -0.000000956 0.000001347 0.000001983 21 6 0.000000799 -0.000001021 0.000003187 22 6 0.000001164 -0.000001589 -0.000001822 23 6 -0.000000522 0.000000709 0.000002176 24 6 0.000000280 -0.000000293 -0.000002197 25 6 -0.000000240 0.000000189 0.000003723 26 6 0.000000741 -0.000000750 -0.000002780 27 6 -0.000000348 0.000000639 -0.000002060 28 6 0.000000314 -0.000000295 -0.000003268 29 6 -0.000000449 0.000000937 -0.000002120 30 6 -0.000000201 0.000000555 -0.000002909 31 6 -0.000000941 0.000000774 -0.000002959 32 1 0.000000557 -0.000000724 -0.000000594 33 1 0.000000535 -0.000000783 0.000000893 34 1 0.000000945 -0.000001345 0.000001066 35 1 -0.000000745 0.000001064 -0.000001310 36 1 -0.000000563 0.000000839 -0.000000884 37 1 -0.000000215 0.000000355 -0.000002086 38 1 -0.000000537 0.000000839 0.000001256 39 1 -0.000001177 0.000001599 0.000001353 40 1 0.000000435 -0.000000686 0.000002002 41 1 -0.000001485 0.000002006 0.000002254 42 1 0.000001030 -0.000001475 0.000003069 43 1 0.000001559 -0.000002090 -0.000002213 44 1 -0.000000580 0.000000732 0.000004209 45 1 0.000001043 -0.000001413 -0.000003011 46 1 -0.000000662 0.000000907 -0.000001448 47 1 0.000000533 -0.000000717 -0.000003575 48 1 -0.000001171 0.000001613 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004209 RMS 0.000001464 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 0.000000056 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= 1.50D-11 DEPred=-8.29D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00247 0.00353 0.00387 0.00648 Eigenvalues --- 0.00689 0.01018 0.01237 0.01485 0.01543 Eigenvalues --- 0.01827 0.01909 0.01932 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02176 0.02179 Eigenvalues --- 0.02186 0.02197 0.02205 0.02223 0.02234 Eigenvalues --- 0.02245 0.02257 0.02270 0.02281 0.02456 Eigenvalues --- 0.02492 0.02511 0.02748 0.03094 0.04058 Eigenvalues --- 0.04906 0.05125 0.05438 0.05627 0.05662 Eigenvalues --- 0.05681 0.05946 0.06263 0.06708 0.06964 Eigenvalues --- 0.07868 0.08521 0.08794 0.09214 0.12543 Eigenvalues --- 0.14128 0.14808 0.15580 0.15971 0.15999 Eigenvalues --- 0.16000 0.16005 0.16007 0.16011 0.16022 Eigenvalues --- 0.16051 0.16112 0.16200 0.16372 0.17269 Eigenvalues --- 0.17898 0.20407 0.20887 0.21788 0.22036 Eigenvalues --- 0.22510 0.22770 0.23184 0.23988 0.24225 Eigenvalues --- 0.24521 0.24725 0.24968 0.25006 0.25207 Eigenvalues --- 0.25405 0.25864 0.26139 0.26544 0.27519 Eigenvalues --- 0.28161 0.28692 0.30859 0.32075 0.32352 Eigenvalues --- 0.33165 0.33672 0.34259 0.34453 0.34460 Eigenvalues --- 0.34574 0.34720 0.34908 0.35255 0.35340 Eigenvalues --- 0.35373 0.35405 0.35468 0.35549 0.35579 Eigenvalues --- 0.35679 0.35914 0.35979 0.36194 0.36363 Eigenvalues --- 0.37640 0.41012 0.41811 0.42349 0.42673 Eigenvalues --- 0.43476 0.44685 0.45249 0.45714 0.45995 Eigenvalues --- 0.46576 0.46774 0.47282 0.47477 0.47777 Eigenvalues --- 0.49297 0.49363 0.49721 0.50247 0.52349 Eigenvalues --- 0.53231 0.53919 0.55510 0.56621 0.61395 Eigenvalues --- 0.63144 0.67070 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.62104845D-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= 1.11848731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55797 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 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0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12495 D112 -0.01042 0.00000 0.00000 0.00001 0.00001 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.942134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632801 2.627164 2 9 0 -3.562660 -1.018509 1.751298 3 9 0 -6.953586 -0.906286 -1.481005 4 8 0 -0.769907 0.275819 -1.203405 5 7 0 -2.139048 1.986192 0.764161 6 7 0 1.556394 -1.068333 0.257600 7 7 0 -1.855464 2.696748 -0.349146 8 7 0 -3.726679 3.486134 0.631612 9 7 0 8.613813 0.927538 -1.746042 10 6 0 -1.497873 -0.216069 -0.101652 11 6 0 -0.873040 -1.582428 0.305164 12 6 0 -1.382065 0.793751 1.068267 13 6 0 -2.971753 -0.418638 -0.466336 14 6 0 -0.802257 -2.536129 -0.888764 15 6 0 0.489375 -1.405807 0.914317 16 6 0 -3.934345 -0.803635 0.467646 17 6 0 -3.417767 -0.207999 -1.772169 18 6 0 2.655992 -0.964101 1.077916 19 6 0 -5.274481 -0.974172 0.158669 20 6 0 -4.752308 -0.367941 -2.134255 21 6 0 -3.261212 2.458856 1.325399 22 6 0 2.411944 -1.233493 2.402312 23 6 0 -5.660316 -0.748637 -1.156150 24 6 0 3.943145 -0.572109 0.491541 25 6 0 -2.836356 3.584682 -0.383224 26 6 0 5.139632 -0.644884 1.221788 27 6 0 3.983066 -0.109486 -0.833049 28 6 0 6.342562 -0.258729 0.652505 29 6 0 5.180609 0.277827 -1.414188 30 6 0 6.368006 0.206161 -0.671382 31 6 0 7.605752 0.603569 -1.263678 32 1 0 -1.530977 -2.008822 1.069266 33 1 0 -0.331590 1.063814 1.198892 34 1 0 -1.765729 0.383467 2.000971 35 1 0 -0.133826 -2.135133 -1.652094 36 1 0 -1.794016 -2.674781 -1.327242 37 1 0 -0.424412 -3.511140 -0.570289 38 1 0 -0.985536 1.225451 -1.277855 39 1 0 -2.686368 0.083524 -2.517738 40 1 0 -5.988707 -1.269871 0.918399 41 1 0 -5.088733 -0.202474 -3.152003 42 1 0 -3.687336 2.035967 2.224090 43 1 0 3.095241 -1.209132 3.239872 44 1 0 -2.900803 4.328130 -1.165630 45 1 0 5.137234 -1.017108 2.241239 46 1 0 3.057644 -0.056269 -1.396405 47 1 0 7.264163 -0.319359 1.222325 48 1 0 5.204299 0.637466 -2.437935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771157 4.686017 0.000000 4 O 4.545596 4.266735 6.301771 0.000000 5 N 4.998324 3.468333 6.048717 2.944697 0.000000 6 N 2.562171 5.332760 8.687276 3.058260 4.821101 7 N 5.869743 4.596685 6.344589 2.787309 1.350838 8 N 7.094564 4.644610 5.845462 4.734544 2.188142 9 N 9.345224 12.817370 15.677278 9.421963 11.092605 10 C 3.815760 2.888023 5.669552 1.409166 2.451672 11 C 2.840276 3.105377 6.373430 2.395725 3.814250 12 C 3.593715 2.916472 6.358519 2.409042 1.444791 13 C 4.998390 2.372112 4.137916 2.423565 2.826788 14 C 3.952753 4.110100 6.391086 2.829682 4.997055 15 C 1.749179 4.155661 7.834842 2.983019 4.293811 16 C 5.235027 1.353545 3.594940 3.737820 3.330788 17 C 6.233265 3.618389 3.615853 2.751134 3.589230 18 C 2.536732 6.255240 9.944617 4.298675 5.638713 19 C 6.554757 2.338538 2.347879 4.869180 4.354459 20 C 7.394402 4.115340 2.358427 4.140100 4.557618 21 C 5.884001 3.516294 5.730071 4.167386 1.340765 22 C 1.712524 6.013812 10.143982 5.040178 5.810460 23 C 7.505980 3.595309 1.342733 4.996783 4.854504 24 C 3.975731 7.623868 11.078869 5.079830 6.603961 25 C 7.016540 5.125726 6.190759 3.986413 2.087559 26 C 4.702747 8.726389 12.394327 6.453829 7.753140 27 C 4.966854 8.027649 10.984766 4.782925 6.665075 28 C 6.077124 9.994901 13.481793 7.370031 8.774386 29 C 6.285559 9.388586 12.192017 5.954248 7.825669 30 C 6.759505 10.295015 13.392455 7.158052 8.809045 31 C 8.184050 11.681380 14.639030 8.382285 10.049125 32 H 2.797428 2.360852 6.092959 3.311170 4.052527 33 H 3.241505 3.883431 7.410397 2.565948 2.075254 34 H 3.293362 2.292778 6.379771 3.357272 2.058591 35 H 4.400757 4.958511 6.931700 2.533497 5.181170 36 H 4.822408 3.917748 5.456408 3.125728 5.120321 37 H 3.893473 4.631584 7.088355 3.855031 5.911125 38 H 5.145116 4.566475 6.340599 0.976647 2.465593 39 H 6.426987 4.495223 4.501521 2.331796 3.832827 40 H 6.972944 2.577326 2.611575 5.841840 5.044364 41 H 8.347108 5.199728 2.601012 4.762148 5.369100 42 H 5.780813 3.093364 5.749171 4.832932 2.128630 43 H 2.449390 6.824943 11.106634 6.073480 6.613398 44 H 7.958216 6.126424 6.627490 4.578577 3.128744 45 H 4.435289 8.713679 12.651297 6.959278 8.009111 46 H 4.893375 7.393400 10.047607 3.846775 5.987095 47 H 6.780742 10.862261 14.484366 8.413364 9.692568 48 H 7.109464 9.856546 12.292805 6.111136 8.123868 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985264 2.255318 0.000000 9 N 7.602976 10.709210 12.825264 0.000000 10 C 3.191232 2.945103 4.383099 10.308154 0.000000 11 C 2.483688 4.438990 5.825817 10.025355 1.556551 12 C 3.571985 2.419621 3.596778 10.385364 1.549793 13 C 4.631447 3.311415 4.125851 11.733506 1.531780 14 C 3.005298 5.365020 6.865234 10.069473 2.546783 15 C 1.297573 4.891377 6.464218 8.861631 2.529194 16 C 5.501127 4.152298 4.297921 12.858990 2.570162 17 C 5.440810 3.592122 4.418168 12.085075 2.544934 18 C 1.375826 5.982605 7.793733 6.859203 4.382411 19 C 6.832240 5.042143 4.744859 14.146700 3.860733 20 C 6.783158 4.579371 4.853435 13.434364 3.840037 21 C 6.065524 2.199278 1.324123 12.361023 3.507287 22 C 2.314959 6.420911 7.943107 7.768016 4.753068 23 C 7.360828 5.196040 4.986815 14.384307 4.326838 24 C 2.448988 6.709400 8.678431 5.391740 5.484826 25 C 6.430976 1.323532 1.353617 11.833176 4.039373 26 C 3.734778 7.909849 9.799239 4.832231 6.781729 27 C 2.828010 6.495964 8.632142 4.832473 5.530551 28 C 4.870197 8.771875 10.743094 3.509820 7.876738 29 C 4.212120 7.516104 9.685985 3.509863 6.824134 30 C 5.063492 8.598391 10.693862 2.592089 7.897780 31 C 6.457885 9.733056 11.845898 1.163537 9.214016 32 H 3.327939 4.925401 5.933564 10.930001 2.141520 33 H 2.999427 2.717553 4.209047 9.418674 2.165579 34 H 4.022880 3.298844 3.917526 11.048575 2.202774 35 H 2.764387 5.292332 7.051421 9.268762 2.819095 36 H 4.039510 5.460199 6.747530 11.021569 2.763157 37 H 3.252123 6.374534 7.830158 10.137740 3.497060 38 H 3.752396 1.945248 4.033685 9.615375 1.929747 39 H 5.199068 3.496016 4.751673 11.357903 2.709197 40 H 7.576663 5.867234 5.274334 15.005381 4.724256 41 H 7.518830 5.168706 5.456808 13.820760 4.711592 42 H 6.403160 3.227062 2.154186 12.973389 3.908259 43 H 3.358843 7.255787 8.682577 7.738174 5.766165 44 H 7.142408 2.102567 2.149676 12.020286 4.873398 45 H 4.093881 8.330705 10.071695 5.636192 7.082051 46 H 2.452296 5.728393 7.917608 5.653418 4.738634 47 H 5.836976 9.733141 11.646001 3.491062 8.862102 48 H 4.845913 7.644864 9.864046 3.491080 7.148835 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892065 3.854881 2.489387 0.000000 16 C 3.162991 3.070264 1.395395 3.827709 4.486806 17 C 3.560900 3.635336 1.395886 3.611300 4.890574 18 C 3.665179 4.404093 5.861208 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851558 5.829180 20 C 4.740724 4.792099 2.440266 4.674953 6.151926 21 C 4.803772 2.523863 3.402069 5.991565 5.401065 22 C 3.912915 4.503765 6.154456 4.781123 2.437231 23 C 5.074313 5.062650 2.795195 5.183373 6.522070 24 C 4.924542 5.527752 6.982613 5.318031 3.578032 25 C 5.570235 3.465702 4.006472 6.469734 6.135884 26 C 6.153975 6.680252 8.288276 6.583107 4.722122 27 C 5.200658 5.763286 6.971338 5.365726 4.115776 28 C 7.344232 7.807076 9.382635 7.655750 5.970271 29 C 6.562270 7.035442 8.236777 6.632429 5.501294 30 C 7.522330 7.964624 9.362880 7.679850 6.298507 31 C 8.895491 9.287356 10.656654 8.982922 7.708701 32 H 1.094781 2.806526 2.638672 2.154754 2.114109 33 H 2.845086 1.092472 3.455591 4.188010 2.618013 34 H 2.745432 1.088792 2.861026 4.219347 3.076981 35 H 2.163972 4.187699 3.522244 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733403 38 H 3.225335 2.418241 2.703082 3.786089 3.728873 39 H 3.745976 3.881374 2.131165 3.614694 4.907388 40 H 5.161764 5.049966 3.426967 5.636357 6.479510 41 H 5.623908 5.704606 3.426535 5.379783 7.007015 42 H 4.969439 2.862395 3.711541 6.238398 5.568323 43 H 4.949658 5.364110 7.153271 5.830700 3.498204 44 H 6.419483 4.448449 4.798527 7.183217 6.978361 45 H 6.339666 6.867046 8.569994 6.883451 4.849165 46 H 4.546952 5.148607 6.111462 4.615869 3.709002 47 H 8.285566 8.718945 10.374749 8.627741 6.868260 48 H 7.027558 7.463113 8.476461 6.967809 6.135395 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751683 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762024 1.392008 8.096688 2.428515 0.000000 21 C 3.439869 4.090423 6.840408 4.147311 4.709921 22 C 6.648541 7.243167 1.373374 8.011386 8.523856 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880928 7.709733 1.467738 9.232393 9.085559 25 C 4.602921 4.080642 7.279577 5.198197 4.728659 26 C 9.106646 9.076549 2.508200 10.473414 10.449411 27 C 8.053511 7.460830 2.478564 9.350581 8.835535 28 C 10.293004 10.057120 3.777476 11.649525 11.440022 29 C 9.369805 8.619528 3.758545 10.646609 9.979897 30 C 10.414198 9.856198 4.267155 11.731568 11.230805 31 C 11.753788 11.065043 5.695681 13.054223 12.426720 32 H 2.755104 3.857032 4.315348 3.989174 4.830322 33 H 4.123340 4.468692 3.612854 5.446799 5.718614 34 H 2.909156 4.161208 4.713766 4.189104 5.156002 35 H 4.550838 3.809532 4.075211 5.572525 4.968483 36 H 3.362115 2.986560 5.339829 4.148933 3.837222 37 H 4.552749 4.616864 4.323526 5.521843 5.572824 38 H 3.982391 2.866161 4.858448 5.029612 4.178623 39 H 3.355147 1.084345 6.524343 3.870427 2.149183 40 H 2.154289 3.869944 8.651576 1.083857 3.414800 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348051 4.591094 7.109988 3.980694 5.090001 43 H 7.567348 8.279016 2.219693 8.921954 9.548449 44 H 5.483686 4.605607 7.994947 5.958400 5.139980 45 H 9.245796 9.484205 2.740929 10.618039 10.833716 46 H 7.274693 6.488080 2.666036 8.525556 7.850918 47 H 11.234351 11.094280 4.655297 12.600704 12.476561 48 H 9.697112 8.688964 4.628185 10.915336 10.011847 21 22 23 24 25 21 C 0.000000 22 C 6.854041 0.000000 23 C 4.711879 8.835107 0.000000 24 C 7.860332 2.536346 9.745383 0.000000 25 C 2.089828 7.649750 5.229706 8.000360 0.000000 26 C 8.956457 3.029914 11.059124 1.403617 9.169606 27 C 7.983410 3.768206 9.669939 1.403621 7.768767 28 C 10.003526 4.411547 12.148264 2.425144 10.004853 29 C 9.139287 4.951289 10.892468 2.426008 8.733265 30 C 10.088786 5.212545 12.075892 2.799652 9.809064 31 C 11.324147 6.617395 13.335238 4.228204 10.894946 32 H 4.797860 4.233766 4.857158 5.688929 5.924612 33 H 3.247281 3.775290 6.101355 4.631408 3.889952 34 H 2.645771 4.497620 5.139735 5.981868 4.132603 35 H 6.304819 4.871561 5.719303 4.864144 6.452130 36 H 5.961828 5.803187 4.322913 6.375281 6.415491 37 H 6.876185 4.697760 5.948894 5.370376 7.496877 38 H 3.671093 5.579687 5.075963 5.536594 3.129197 39 H 4.554377 7.206540 3.375023 7.309997 4.103261 40 H 4.637702 8.530784 2.164089 9.965479 5.932809 41 H 5.519931 9.390078 2.146726 9.746120 5.204026 42 H 1.080769 6.922597 4.803404 8.247910 3.149725 43 H 7.584447 1.081201 9.807999 2.945855 8.443420 44 H 3.135173 8.478629 5.778284 8.578938 1.081216 45 H 9.135370 2.738608 11.322606 2.164559 9.573005 46 H 7.325436 4.029024 8.748710 2.148148 7.001593 47 H 10.886350 5.076617 13.148520 3.409852 10.947137 48 H 9.441664 5.892853 11.027425 3.411072 8.806819 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451726 2.451546 1.428552 32 H 6.810332 6.134407 8.076456 7.512769 8.386295 33 H 5.731879 4.911382 6.825830 6.150634 7.008429 34 H 7.024859 6.428322 8.244706 7.741194 8.563327 35 H 6.187842 4.660780 7.125705 5.841420 6.979776 36 H 7.661169 6.340318 8.715538 7.574354 8.680356 37 H 6.510419 5.573702 7.606928 6.817969 7.743739 38 H 6.874886 5.164002 7.722053 6.240026 7.448580 39 H 8.704075 6.881626 9.575446 7.946377 9.241524 40 H 11.150004 10.190698 12.375513 11.514772 12.545694 41 H 11.133069 9.363959 12.047902 10.426412 11.729336 42 H 9.279383 8.531362 10.408380 9.745182 10.622705 43 H 2.927554 4.311165 4.259440 5.312258 5.292632 44 H 9.750858 8.196993 10.477819 9.043006 10.156069 45 H 1.085282 3.406924 2.133549 3.878258 3.390361 46 H 3.396480 1.084715 3.876817 2.149167 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323309 3.300973 0.000000 34 H 9.926280 2.578028 1.778471 0.000000 35 H 8.219027 3.061664 4.289579 4.727719 0.000000 36 H 9.955262 2.501187 4.743114 4.520031 1.775663 37 H 9.049594 2.483865 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566720 3.473952 3.486974 39 H 10.381274 4.310387 4.507693 4.621285 3.491025 40 H 13.895343 4.521081 6.125989 4.662513 6.452577 41 H 12.859448 5.808582 6.569946 6.159449 5.525939 42 H 11.905886 4.726925 3.641037 2.544231 6.711953 43 H 6.626655 5.172324 4.590757 5.263106 5.934280 44 H 11.147630 6.857707 4.779915 5.184219 7.047452 45 H 4.583080 6.842664 5.943463 7.047712 6.647713 46 H 4.597639 5.563042 4.413282 5.916119 3.817398 47 H 2.673704 8.957243 7.720698 9.090611 8.141840 48 H 2.673388 8.041594 6.637345 8.267387 6.066335 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133979 4.672325 2.394606 0.000000 40 H 4.961060 6.180684 6.006820 4.954207 0.000000 41 H 4.505243 6.274425 4.731556 2.501088 4.303193 42 H 6.195786 7.016097 4.496696 5.224835 4.234348 43 H 6.849196 5.674903 6.556661 8.261238 9.376089 44 H 7.091676 8.242639 3.647939 4.459917 6.724280 45 H 7.970204 6.712436 7.409548 9.223232 11.207157 46 H 5.513619 4.974266 4.243131 5.854110 9.416349 47 H 9.700459 8.515581 8.757561 10.637832 13.290388 48 H 7.821830 7.237501 6.324996 7.910490 11.840030 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432970 7.587216 0.000000 44 H 5.409167 4.166875 9.274819 0.000000 45 H 11.589697 9.337805 2.281201 10.236619 0.000000 46 H 8.334684 7.936006 4.777612 7.401304 4.298879 47 H 13.105054 11.246619 4.716153 11.429262 2.459444 48 H 10.351903 10.136639 6.332104 8.996246 4.963545 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703423401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160837196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000001 -0.000002 0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3129 593. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 5 cycles NFock= 5 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 0.000001069 -0.000001739 -0.000001622 2 9 0.000000663 -0.000001241 0.000000919 3 9 -0.000001006 0.000000828 0.000002607 4 8 -0.000000438 0.000000666 0.000000102 5 7 -0.000000004 -0.000000634 0.000002618 6 7 0.000000227 -0.000000090 -0.000001262 7 7 -0.000000086 0.000000230 0.000002604 8 7 0.000000491 -0.000000266 0.000003871 9 7 -0.000001067 0.000001156 -0.000003323 10 6 -0.000000111 -0.000000184 0.000001073 11 6 0.000000243 -0.000000091 -0.000000840 12 6 0.000000872 -0.000000644 0.000001147 13 6 -0.000000182 0.000000323 0.000000646 14 6 -0.000000443 0.000000359 -0.000001171 15 6 0.000000621 -0.000000617 -0.000000772 16 6 0.000000261 -0.000000435 0.000001804 17 6 -0.000000750 0.000001132 0.000001504 18 6 0.000000242 -0.000000766 -0.000002015 19 6 -0.000000082 -0.000000184 0.000001763 20 6 -0.000001242 0.000001272 0.000002042 21 6 0.000001018 -0.000001224 0.000003053 22 6 0.000001188 -0.000001607 -0.000001712 23 6 0.000000108 0.000000808 0.000002245 24 6 0.000000384 -0.000000267 -0.000002212 25 6 -0.000000669 0.000000385 0.000003886 26 6 0.000000808 -0.000000719 -0.000002826 27 6 -0.000000512 0.000000659 -0.000002081 28 6 0.000000042 -0.000000518 -0.000002916 29 6 -0.000000675 0.000000931 -0.000002080 30 6 -0.000000354 0.000000521 -0.000002942 31 6 -0.000000193 0.000001043 -0.000003295 32 1 0.000000575 -0.000000699 -0.000000501 33 1 0.000000525 -0.000000767 0.000000939 34 1 0.000000823 -0.000001446 0.000001028 35 1 -0.000000702 0.000001152 -0.000001313 36 1 -0.000000573 0.000000827 -0.000000897 37 1 -0.000000236 0.000000386 -0.000002124 38 1 -0.000000646 0.000000881 0.000001400 39 1 -0.000001122 0.000001611 0.000001420 40 1 0.000000515 -0.000000697 0.000002070 41 1 -0.000001474 0.000002009 0.000002275 42 1 0.000000913 -0.000001384 0.000003048 43 1 0.000001659 -0.000002070 -0.000002284 44 1 -0.000000590 0.000000727 0.000004239 45 1 0.000001042 -0.000001506 -0.000003029 46 1 -0.000000593 0.000000969 -0.000001467 47 1 0.000000652 -0.000000765 -0.000003531 48 1 -0.000001192 0.000001687 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000095 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= 8.37D-11 DEPred=-2.94D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00250 0.00337 0.00381 0.00649 Eigenvalues --- 0.00687 0.01022 0.01240 0.01488 0.01540 Eigenvalues --- 0.01826 0.01914 0.01931 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02175 0.02178 Eigenvalues --- 0.02184 0.02197 0.02205 0.02223 0.02231 Eigenvalues --- 0.02245 0.02256 0.02269 0.02282 0.02450 Eigenvalues --- 0.02501 0.02510 0.02744 0.03112 0.04058 Eigenvalues --- 0.04896 0.05111 0.05431 0.05626 0.05663 Eigenvalues --- 0.05682 0.05947 0.06271 0.06704 0.06964 Eigenvalues --- 0.07873 0.08471 0.08804 0.09202 0.12554 Eigenvalues --- 0.14080 0.14701 0.15471 0.15973 0.16000 Eigenvalues --- 0.16001 0.16005 0.16005 0.16011 0.16025 Eigenvalues --- 0.16051 0.16118 0.16195 0.16371 0.17269 Eigenvalues --- 0.17891 0.20367 0.20908 0.21776 0.21969 Eigenvalues --- 0.22500 0.22750 0.23160 0.23978 0.24207 Eigenvalues --- 0.24468 0.24753 0.24964 0.25003 0.25223 Eigenvalues --- 0.25393 0.25835 0.26131 0.26505 0.27472 Eigenvalues --- 0.28148 0.28690 0.30831 0.32008 0.32236 Eigenvalues --- 0.33128 0.33689 0.34260 0.34449 0.34454 Eigenvalues --- 0.34574 0.34709 0.34912 0.35253 0.35333 Eigenvalues --- 0.35365 0.35388 0.35463 0.35548 0.35562 Eigenvalues --- 0.35671 0.35908 0.35962 0.36186 0.36355 Eigenvalues --- 0.37628 0.41111 0.41888 0.42345 0.42540 Eigenvalues --- 0.43467 0.44540 0.45273 0.45525 0.45820 Eigenvalues --- 0.46563 0.46584 0.47187 0.47451 0.47764 Eigenvalues --- 0.48851 0.49350 0.49701 0.50114 0.52340 Eigenvalues --- 0.53234 0.53898 0.55504 0.56572 0.61224 Eigenvalues --- 0.63191 0.67120 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.07496486D-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: 0.46099 0.53901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55797 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 -0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 -0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 0.00000 -0.00000 2.10083 A75 2.08933 0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10232 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09413 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12623 0.00000 -0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00001 -2.85315 D6 -0.76858 0.00000 0.00000 0.00000 0.00001 -0.76857 D7 1.34121 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D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.777364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632826 2.627165 2 9 0 -3.562656 -1.018499 1.751307 3 9 0 -6.953596 -0.906285 -1.480981 4 8 0 -0.769910 0.275791 -1.203423 5 7 0 -2.139031 1.986195 0.764131 6 7 0 1.556388 -1.068334 0.257605 7 7 0 -1.855445 2.696736 -0.349185 8 7 0 -3.726638 3.486162 0.631582 9 7 0 8.613795 0.927594 -1.746023 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582438 0.305170 12 6 0 -1.382056 0.793750 1.068248 13 6 0 -2.971756 -0.418648 -0.466335 14 6 0 -0.802265 -2.536152 -0.888748 15 6 0 0.489371 -1.405816 0.914322 16 6 0 -3.934345 -0.803633 0.467655 17 6 0 -3.417775 -0.208018 -1.772168 18 6 0 2.655988 -0.964110 1.077919 19 6 0 -5.274483 -0.974166 0.158686 20 6 0 -4.752318 -0.367956 -2.134246 21 6 0 -3.261180 2.458883 1.325376 22 6 0 2.411945 -1.233515 2.402313 23 6 0 -5.660323 -0.748640 -1.156134 24 6 0 3.943138 -0.572108 0.491545 25 6 0 -2.836323 3.584686 -0.383262 26 6 0 5.139635 -0.644944 1.221770 27 6 0 3.983047 -0.109412 -0.833020 28 6 0 6.342563 -0.258775 0.652492 29 6 0 5.180588 0.277916 -1.414154 30 6 0 6.367995 0.206189 -0.671369 31 6 0 7.605737 0.603612 -1.263662 32 1 0 -1.530982 -2.008821 1.069277 33 1 0 -0.331579 1.063807 1.198872 34 1 0 -1.765725 0.383477 2.000955 35 1 0 -0.133831 -2.135165 -1.652081 36 1 0 -1.794023 -2.674805 -1.327224 37 1 0 -0.424424 -3.511161 -0.570262 38 1 0 -0.985533 1.225424 -1.277880 39 1 0 -2.686377 0.083496 -2.517742 40 1 0 -5.988707 -1.269855 0.918422 41 1 0 -5.088747 -0.202496 -3.151994 42 1 0 -3.687304 2.036011 2.224074 43 1 0 3.095246 -1.209157 3.239871 44 1 0 -2.900766 4.328127 -1.165676 45 1 0 5.137245 -1.017230 2.241199 46 1 0 3.057618 -0.056148 -1.396360 47 1 0 7.264171 -0.319454 1.222295 48 1 0 5.204268 0.637612 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998346 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058257 4.821082 7 N 5.869765 4.596695 6.344593 2.787308 1.350838 8 N 7.094585 4.644635 5.845492 4.734550 2.188142 9 N 9.345222 12.817354 15.677277 9.421952 11.092555 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593736 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110100 6.391094 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983024 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255233 9.944617 4.298680 5.638702 19 C 6.554758 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557619 21 C 5.884022 3.516317 5.730090 4.167390 1.340764 22 C 1.712524 6.013809 10.143984 5.040192 5.810469 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623858 11.078869 5.079830 6.603938 25 C 7.016562 5.125744 6.190779 3.986416 2.087559 26 C 4.702747 8.726387 12.394329 6.453839 7.753148 27 C 4.966852 8.027628 10.984763 4.782904 6.665005 28 C 6.077123 9.994896 13.481796 7.370037 8.774382 29 C 6.285556 9.388565 12.192014 5.954228 7.825596 30 C 6.759503 10.295001 13.392455 7.158045 8.809004 31 C 8.184048 11.681365 14.639030 8.382277 10.049079 32 H 2.797424 2.360848 6.092959 3.311170 4.052529 33 H 3.241527 3.883432 7.410397 2.565954 2.075255 34 H 3.293385 2.292776 6.379763 3.357273 2.058590 35 H 4.400748 4.958511 6.931711 2.533495 5.181169 36 H 4.822399 3.917750 5.456418 3.125724 5.120324 37 H 3.893455 4.631582 7.088362 3.855030 5.911126 38 H 5.145134 4.566478 6.340600 0.976647 2.465591 39 H 6.426996 4.495224 4.501521 2.331793 3.832824 40 H 6.972942 2.577325 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762147 5.369100 42 H 5.780835 3.093393 5.749192 4.832940 2.128630 43 H 2.449392 6.824942 11.106637 6.073496 6.613411 44 H 7.958238 6.126442 6.627513 4.578581 3.128744 45 H 4.435289 8.713684 12.651299 6.959296 8.009150 46 H 4.893373 7.393372 10.047601 3.846736 5.986989 47 H 6.780742 10.862261 14.484370 8.413375 9.692582 48 H 7.109461 9.856519 12.292800 6.111105 8.123767 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602976 10.709156 12.825192 0.000000 10 C 3.191224 2.945104 4.383109 10.308140 0.000000 11 C 2.483688 4.438989 5.825826 10.025356 1.556551 12 C 3.571967 2.419622 3.596779 10.385329 1.549793 13 C 4.631443 3.311419 4.125871 11.733497 1.531781 14 C 3.005305 5.365020 6.865248 10.069491 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529194 16 C 5.501122 4.152305 4.297947 12.858979 2.570162 17 C 5.440811 3.592123 4.418187 12.085073 2.544934 18 C 1.375826 5.982595 7.793718 6.859203 4.382409 19 C 6.832236 5.042150 4.744889 14.146692 3.860733 20 C 6.783159 4.579373 4.853458 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360962 3.507295 22 C 2.314959 6.420922 7.943113 7.768013 4.753075 23 C 7.360827 5.196044 4.986844 14.384303 4.326838 24 C 2.448988 6.709377 8.678400 5.391739 5.484819 25 C 6.430957 1.323532 1.353616 11.833109 4.039379 26 C 3.734774 7.909860 9.799243 4.832231 6.781733 27 C 2.828015 6.495887 8.632059 4.832472 5.530528 28 C 4.870194 8.771872 10.743081 3.509821 7.876738 29 C 4.212124 7.516024 9.685894 3.509862 6.824112 30 C 5.063493 8.598348 10.693807 2.592089 7.897769 31 C 6.457885 9.733006 11.845833 1.163537 9.214003 32 H 3.327940 4.925402 5.933576 10.930002 2.141519 33 H 2.999404 2.717556 4.209043 9.418634 2.165580 34 H 4.022867 3.298845 3.917526 11.048545 2.202772 35 H 2.764393 5.292331 7.051432 9.268780 2.819095 36 H 4.039516 5.460200 6.747550 11.021586 2.763156 37 H 3.252135 6.374534 7.830171 10.137769 3.497060 38 H 3.752385 1.945246 4.033688 9.615350 1.929747 39 H 5.199069 3.496013 4.751686 11.357903 2.709196 40 H 7.576658 5.867242 5.274365 15.005370 4.724257 41 H 7.518834 5.168706 5.456829 13.820764 4.711593 42 H 6.403145 3.227062 2.154185 12.973331 3.908270 43 H 3.358843 7.255802 8.682585 7.738167 5.766174 44 H 7.142390 2.102567 2.149676 12.020214 4.873405 45 H 4.093873 8.330748 10.071734 5.636194 7.082063 46 H 2.452307 5.728275 7.917489 5.653416 4.738599 47 H 5.836972 9.733158 11.646010 3.491064 8.862108 48 H 4.845918 7.644750 9.863920 3.491079 7.148805 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404085 5.861207 4.277687 2.217227 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440266 4.674961 6.151929 21 C 4.803778 2.523864 3.402085 5.991576 5.401065 22 C 3.912915 4.503774 6.154460 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183380 6.522071 24 C 4.924542 5.527734 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006486 6.469743 6.135884 26 C 6.153971 6.680259 8.288279 6.583094 4.722119 27 C 5.200663 5.763232 6.971324 5.365760 4.115779 28 C 7.344229 7.807073 9.382636 7.655745 5.970269 29 C 6.562274 7.035389 8.236763 6.632462 5.501297 30 C 7.522330 7.964595 9.362873 7.679864 6.298507 31 C 8.895492 9.287323 10.656646 8.982938 7.708701 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076979 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786088 3.728875 39 H 3.745977 3.881371 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479507 41 H 5.623911 5.704604 3.426535 5.379793 7.007019 42 H 4.969450 2.862397 3.711559 6.238413 5.568325 43 H 4.949659 5.364122 7.153277 5.830694 3.498204 44 H 6.419487 4.448451 4.798541 7.183225 6.978361 45 H 6.339656 6.867077 8.570002 6.883420 4.849158 46 H 4.546962 5.148526 6.111440 4.615927 3.709008 47 H 8.285561 8.718956 10.374754 8.627725 6.868256 48 H 7.027565 7.463041 8.476440 6.967857 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090435 6.840394 4.147334 4.709936 22 C 6.648541 7.243174 1.373374 8.011386 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602939 4.080655 7.279566 5.198217 4.728674 26 C 9.106646 9.076555 2.508200 10.473414 10.449417 27 C 8.053496 7.460823 2.478564 9.350569 8.835532 28 C 10.293001 10.057124 3.777476 11.649523 11.440027 29 C 9.369790 8.619522 3.758545 10.646598 9.979895 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755102 3.857031 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612842 5.446799 5.718615 34 H 2.909150 4.161201 4.713760 4.189097 5.155995 35 H 4.550842 3.809542 4.075212 5.572531 4.968494 36 H 3.362121 2.986567 5.339830 4.148940 3.837231 37 H 4.552750 4.616870 4.323529 5.521847 5.572832 38 H 3.982393 2.866161 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348077 4.591107 7.109976 3.980720 5.090017 43 H 7.567350 8.279025 2.219692 8.921955 9.548456 44 H 5.483704 4.605621 7.994935 5.958421 5.139998 45 H 9.245801 9.484214 2.740927 10.618042 10.833722 46 H 7.274671 6.488067 2.666037 8.525540 7.850911 47 H 11.234353 11.094287 4.655296 12.600705 12.476568 48 H 9.697091 8.688952 4.628185 10.915320 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854046 0.000000 23 C 4.711897 8.835109 0.000000 24 C 7.860304 2.536345 9.745382 0.000000 25 C 2.089828 7.649759 5.229724 8.000333 0.000000 26 C 8.956460 3.029916 11.059126 1.403617 9.169614 27 C 7.983335 3.768202 9.669932 1.403621 7.768684 28 C 10.003516 4.411547 12.148266 2.425143 10.004846 29 C 9.139206 4.951285 10.892462 2.426007 8.733174 30 C 10.088738 5.212543 12.075890 2.799651 9.809012 31 C 11.324091 6.617392 13.335235 4.228203 10.894886 32 H 4.797870 4.233764 4.857156 5.688929 5.924619 33 H 3.247277 3.775299 6.101355 4.631386 3.889952 34 H 2.645771 4.497630 5.139727 5.981854 4.132603 35 H 6.304827 4.871556 5.719312 4.864150 6.452136 36 H 5.961844 5.803183 4.322922 6.375286 6.415503 37 H 6.876195 4.697751 5.948900 5.370388 7.496884 38 H 3.671094 5.579700 5.075964 5.536585 3.129199 39 H 4.554384 7.206549 3.375023 7.310000 4.103269 40 H 4.637726 8.530780 2.164090 9.965472 5.932830 41 H 5.519944 9.390086 2.146725 9.746124 5.204040 42 H 1.080769 6.922602 4.803425 8.247884 3.149725 43 H 7.584455 1.081201 9.808002 2.945853 8.443431 44 H 3.135173 8.478638 5.778305 8.578910 1.081216 45 H 9.135406 2.738612 11.322610 2.164559 9.573047 46 H 7.325328 4.029020 8.748700 2.148149 7.001470 47 H 10.886359 5.076618 13.148524 3.409852 10.947151 48 H 9.441554 5.892848 11.027416 3.411071 8.806691 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810327 6.134411 8.076452 7.512774 8.386296 33 H 5.731888 4.911315 6.825827 6.150570 7.008394 34 H 7.024868 6.428276 8.244706 7.741148 8.563302 35 H 6.187829 4.660817 7.125698 5.841457 6.979790 36 H 7.661157 6.340348 8.715533 7.574385 8.680369 37 H 6.510402 5.573754 7.606921 6.818021 7.743763 38 H 6.874897 5.163958 7.722057 6.239982 7.448561 39 H 8.704082 6.881622 9.575453 7.946373 9.241526 40 H 11.150002 10.190685 12.375509 11.514758 12.545686 41 H 11.133076 9.363960 12.047910 10.426415 11.729341 42 H 9.279386 8.531292 10.408370 9.745107 10.622659 43 H 2.927558 4.311156 4.259440 5.312249 5.292626 44 H 9.750866 8.196907 10.477811 9.042910 10.156014 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323271 3.300971 0.000000 34 H 9.926252 2.578027 1.778471 0.000000 35 H 8.219044 3.061663 4.289575 4.727717 0.000000 36 H 9.955278 2.501188 4.743113 4.520030 1.775663 37 H 9.049621 2.483865 4.905995 4.855765 1.774300 38 H 8.613755 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521078 6.125988 4.662506 6.452583 41 H 12.859453 5.808583 6.569947 6.159442 5.525952 42 H 11.905833 4.726939 3.641032 2.544232 6.711964 43 H 6.626648 5.172323 4.590770 5.263120 5.934275 44 H 11.147565 6.857714 4.779915 5.184219 7.047458 45 H 4.583081 6.842654 5.943500 7.047744 6.647680 46 H 4.597639 5.563052 4.413182 5.916050 3.817467 47 H 2.673705 8.957237 7.720711 9.090624 8.141823 48 H 2.673388 8.041602 6.637259 8.267324 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961067 6.180687 6.006822 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195807 7.016112 4.496699 5.224844 4.234375 43 H 6.849192 5.674893 6.556676 8.261248 9.376087 44 H 7.091688 8.242647 3.647941 4.459926 6.724303 45 H 7.970174 6.712389 7.409576 9.223242 11.207158 46 H 5.513671 4.974351 4.243057 5.854100 9.416331 47 H 9.700444 8.515559 8.757576 10.637841 13.290387 48 H 7.821876 7.237575 6.324931 7.910481 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989747 0.000000 43 H 10.432978 7.587222 0.000000 44 H 5.409184 4.166874 9.274832 0.000000 45 H 11.589704 9.337840 2.281215 10.236662 0.000000 46 H 8.334683 7.935909 4.777602 7.401177 4.298879 47 H 13.105063 11.246626 4.716156 11.429276 2.459445 48 H 10.351903 10.136538 6.332093 8.996109 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699478007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156892698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001271 -0.000001724 -0.000001329 2 9 0.000000881 -0.000001235 0.000001137 3 9 -0.000000548 0.000000895 0.000002722 4 8 -0.000000520 0.000000708 0.000000516 5 7 0.000000323 -0.000000684 0.000002558 6 7 0.000000352 -0.000000145 -0.000001469 7 7 -0.000000002 0.000000409 0.000002346 8 7 0.000000458 -0.000000682 0.000004078 9 7 -0.000000742 0.000001240 -0.000003436 10 6 0.000000095 0.000000074 0.000000538 11 6 0.000000150 -0.000000314 -0.000000684 12 6 0.000000569 -0.000000863 0.000001172 13 6 -0.000000054 0.000000300 0.000001246 14 6 -0.000000373 0.000000580 -0.000001258 15 6 0.000000407 -0.000000590 -0.000001055 16 6 0.000000005 -0.000000397 0.000001392 17 6 -0.000000960 0.000001140 0.000001256 18 6 0.000000519 -0.000000672 -0.000001878 19 6 0.000000048 -0.000000160 0.000001734 20 6 -0.000001050 0.000001309 0.000002091 21 6 0.000000258 -0.000000618 0.000003137 22 6 0.000001125 -0.000001553 -0.000001949 23 6 -0.000000525 0.000000671 0.000002219 24 6 0.000000262 -0.000000290 -0.000002195 25 6 -0.000000391 0.000000228 0.000003847 26 6 0.000000460 -0.000000757 -0.000002822 27 6 -0.000000402 0.000000523 -0.000001796 28 6 0.000000324 -0.000000356 -0.000003125 29 6 -0.000000634 0.000000965 -0.000002223 30 6 -0.000000225 0.000000522 -0.000002887 31 6 -0.000000734 0.000000870 -0.000003077 32 1 0.000000490 -0.000000742 -0.000000534 33 1 0.000000614 -0.000000796 0.000000877 34 1 0.000000912 -0.000001375 0.000001161 35 1 -0.000000741 0.000001083 -0.000001308 36 1 -0.000000604 0.000000843 -0.000000895 37 1 -0.000000221 0.000000363 -0.000002073 38 1 -0.000000649 0.000000847 0.000001348 39 1 -0.000001130 0.000001630 0.000001344 40 1 0.000000491 -0.000000682 0.000001990 41 1 -0.000001441 0.000002005 0.000002305 42 1 0.000001065 -0.000001554 0.000003070 43 1 0.000001519 -0.000002114 -0.000002253 44 1 -0.000000552 0.000000685 0.000004246 45 1 0.000001078 -0.000001417 -0.000003062 46 1 -0.000000637 0.000000930 -0.000001451 47 1 0.000000598 -0.000000727 -0.000003577 48 1 -0.000001138 0.000001626 -0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000054 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= -5.23D-11 DEPred=-3.78D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00073 0.00227 0.00354 0.00384 0.00651 Eigenvalues --- 0.00687 0.01021 0.01257 0.01491 0.01542 Eigenvalues --- 0.01825 0.01910 0.01931 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02165 0.02174 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02223 0.02234 Eigenvalues --- 0.02245 0.02257 0.02270 0.02282 0.02470 Eigenvalues --- 0.02491 0.02513 0.02749 0.03103 0.04074 Eigenvalues --- 0.04906 0.05195 0.05444 0.05628 0.05664 Eigenvalues --- 0.05682 0.05951 0.06280 0.06710 0.06926 Eigenvalues --- 0.07867 0.08545 0.08822 0.09222 0.12638 Eigenvalues --- 0.14275 0.14801 0.15768 0.15974 0.16000 Eigenvalues --- 0.16003 0.16006 0.16006 0.16011 0.16026 Eigenvalues --- 0.16091 0.16115 0.16209 0.16442 0.17287 Eigenvalues --- 0.17932 0.20421 0.20920 0.21867 0.22131 Eigenvalues --- 0.22537 0.22785 0.23236 0.24003 0.24268 Eigenvalues --- 0.24605 0.24739 0.24968 0.25005 0.25232 Eigenvalues --- 0.25414 0.25875 0.26196 0.26551 0.27543 Eigenvalues --- 0.28176 0.28730 0.30894 0.32191 0.32405 Eigenvalues --- 0.33219 0.33705 0.34315 0.34454 0.34466 Eigenvalues --- 0.34576 0.34723 0.34912 0.35301 0.35341 Eigenvalues --- 0.35374 0.35413 0.35467 0.35552 0.35592 Eigenvalues --- 0.35684 0.35919 0.35976 0.36220 0.36391 Eigenvalues --- 0.37709 0.41098 0.41953 0.42346 0.42738 Eigenvalues --- 0.43483 0.44703 0.45224 0.45817 0.46028 Eigenvalues --- 0.46574 0.47033 0.47245 0.47493 0.47800 Eigenvalues --- 0.49342 0.49581 0.49745 0.50931 0.52461 Eigenvalues --- 0.53555 0.54273 0.55733 0.56774 0.61509 Eigenvalues --- 0.63239 0.67571 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.54431561D-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: 0.61830 0.38170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 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0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -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 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.351341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632796 2.627170 2 9 0 -3.562661 -1.018513 1.751300 3 9 0 -6.953587 -0.906298 -1.481003 4 8 0 -0.769909 0.275812 -1.203408 5 7 0 -2.139051 1.986196 0.764149 6 7 0 1.556393 -1.068327 0.257605 7 7 0 -1.855463 2.696748 -0.349160 8 7 0 -3.726673 3.486147 0.631596 9 7 0 8.613811 0.927543 -1.746042 10 6 0 -1.497874 -0.216071 -0.101652 11 6 0 -0.873039 -1.582427 0.305171 12 6 0 -1.382069 0.793755 1.068262 13 6 0 -2.971754 -0.418644 -0.466336 14 6 0 -0.802257 -2.536135 -0.888751 15 6 0 0.489375 -1.405801 0.914324 16 6 0 -3.934346 -0.803640 0.467647 17 6 0 -3.417769 -0.208007 -1.772169 18 6 0 2.655993 -0.964098 1.077919 19 6 0 -5.274481 -0.974179 0.158671 20 6 0 -4.752310 -0.367951 -2.134254 21 6 0 -3.261211 2.458868 1.325386 22 6 0 2.411947 -1.233490 2.402315 23 6 0 -5.660316 -0.748647 -1.156149 24 6 0 3.943145 -0.572107 0.491542 25 6 0 -2.836350 3.584687 -0.383240 26 6 0 5.139639 -0.644926 1.221774 27 6 0 3.983059 -0.109441 -0.833033 28 6 0 6.342569 -0.258770 0.652491 29 6 0 5.180602 0.277874 -1.414171 30 6 0 6.368006 0.206164 -0.671381 31 6 0 7.605751 0.603573 -1.263677 32 1 0 -1.530975 -2.008816 1.069277 33 1 0 -0.331594 1.063818 1.198891 34 1 0 -1.765739 0.383474 2.000965 35 1 0 -0.133827 -2.135141 -1.652083 36 1 0 -1.794015 -2.674791 -1.327226 37 1 0 -0.424409 -3.511143 -0.570270 38 1 0 -0.985537 1.225444 -1.277861 39 1 0 -2.686370 0.083517 -2.517738 40 1 0 -5.988707 -1.269879 0.918402 41 1 0 -5.088735 -0.202485 -3.152003 42 1 0 -3.687338 2.035985 2.224078 43 1 0 3.095247 -1.209127 3.239874 44 1 0 -2.900793 4.328134 -1.165648 45 1 0 5.137246 -1.017189 2.241211 46 1 0 3.057632 -0.056190 -1.396377 47 1 0 7.264175 -0.319436 1.222299 48 1 0 5.204286 0.637547 -2.437907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998333 3.468344 6.048718 2.944697 0.000000 6 N 2.562171 5.332760 8.687276 3.058260 4.821100 7 N 5.869750 4.596697 6.344594 2.787310 1.350838 8 N 7.094573 4.644631 5.845478 4.734548 2.188142 9 N 9.345223 12.817371 15.677279 9.421964 11.092603 10 C 3.815764 2.888025 5.669552 1.409167 2.451673 11 C 2.840276 3.105375 6.373431 2.395725 3.814251 12 C 3.593723 2.916477 6.358518 2.409044 1.444792 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110094 6.391087 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330793 17 C 6.233270 3.618390 3.615853 2.751134 3.589228 18 C 2.536732 6.255242 9.944618 4.298678 5.638716 19 C 6.554760 2.338538 2.347879 4.869180 4.354463 20 C 7.394406 4.115340 2.358427 4.140099 4.557617 21 C 5.884011 3.516312 5.730079 4.167388 1.340765 22 C 1.712524 6.013816 10.143986 5.040183 5.810469 23 C 7.505983 3.595308 1.342733 4.996783 4.854505 24 C 3.975731 7.623870 11.078871 5.079832 6.603963 25 C 7.016547 5.125743 6.190773 3.986416 2.087559 26 C 4.702747 8.726396 12.394331 6.453838 7.753164 27 C 4.966853 8.027644 10.984765 4.782917 6.665051 28 C 6.077123 9.994907 13.481797 7.370039 8.774407 29 C 6.285557 9.388582 12.192016 5.954242 7.825647 30 C 6.759504 10.295016 13.392456 7.158053 8.809045 31 C 8.184049 11.681382 14.639032 8.382287 10.049123 32 H 2.797426 2.360848 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410397 2.565953 2.075255 34 H 3.293375 2.292778 6.379763 3.357273 2.058590 35 H 4.400755 4.958506 6.931699 2.533496 5.181169 36 H 4.822405 3.917740 5.456409 3.125730 5.120322 37 H 3.893467 4.631578 7.088358 3.855031 5.911126 38 H 5.145120 4.566478 6.340600 0.976647 2.465591 39 H 6.426991 4.495224 4.501521 2.331794 3.832822 40 H 6.972946 2.577324 2.611576 5.841840 5.044370 41 H 8.347112 5.199728 2.601012 4.762147 5.369097 42 H 5.780827 3.093384 5.749177 4.832936 2.128630 43 H 2.449391 6.824949 11.106639 6.073486 6.613409 44 H 7.958222 6.126442 6.627508 4.578581 3.128744 45 H 4.435289 8.713690 12.651300 6.959291 8.009152 46 H 4.893374 7.393390 10.047604 3.846756 5.987046 47 H 6.780742 10.862271 14.484371 8.413375 9.692600 48 H 7.109462 9.856538 12.292802 6.111124 8.123829 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709204 12.825254 0.000000 10 C 3.191231 2.945105 4.383105 10.308154 0.000000 11 C 2.483688 4.438991 5.825823 10.025355 1.556551 12 C 3.571984 2.419622 3.596779 10.385365 1.549793 13 C 4.631447 3.311420 4.125863 11.733507 1.531781 14 C 3.005299 5.365022 6.865241 10.069476 2.546783 15 C 1.297573 4.891377 6.464220 8.861631 2.529194 16 C 5.501127 4.152306 4.297939 12.858991 2.570162 17 C 5.440811 3.592124 4.418176 12.085077 2.544934 18 C 1.375826 5.982606 7.793734 6.859203 4.382412 19 C 6.832240 5.042151 4.744879 14.146701 3.860733 20 C 6.783159 4.579373 4.853445 13.434366 3.840038 21 C 6.065523 2.199277 1.324123 12.361018 3.507291 22 C 2.314959 6.420917 7.943115 7.768014 4.753072 23 C 7.360828 5.196045 4.986831 14.384307 4.326838 24 C 2.448988 6.709400 8.678429 5.391740 5.484827 25 C 6.430973 1.323532 1.353616 11.833166 4.039378 26 C 3.734774 7.909872 9.799263 4.832232 6.781737 27 C 2.828013 6.495934 8.632111 4.832472 5.530543 28 C 4.870194 8.771894 10.743112 3.509821 7.876744 29 C 4.212123 7.516076 9.685955 3.509862 6.824128 30 C 5.063493 8.598388 10.693856 2.592089 7.897781 31 C 6.457885 9.733051 11.845890 1.163537 9.214017 32 H 3.327939 4.925402 5.933571 10.930001 2.141519 33 H 2.999426 2.717554 4.209045 9.418677 2.165580 34 H 4.022884 3.298845 3.917526 11.048580 2.202772 35 H 2.764388 5.292333 7.051426 9.268766 2.819094 36 H 4.039512 5.460204 6.747541 11.021573 2.763157 37 H 3.252123 6.374536 7.830165 10.137741 3.497060 38 H 3.752393 1.945248 4.033686 9.615374 1.929747 39 H 5.199069 3.496013 4.751675 11.357904 2.709197 40 H 7.576662 5.867243 5.274356 15.005381 4.724256 41 H 7.518832 5.168706 5.456815 13.820762 4.711593 42 H 6.403163 3.227062 2.154185 12.973387 3.908265 43 H 3.358842 7.255794 8.682586 7.738169 5.766170 44 H 7.142405 2.102567 2.149676 12.020273 4.873404 45 H 4.093875 8.330745 10.071739 5.636193 7.082063 46 H 2.452304 5.728336 7.917551 5.653417 4.738619 47 H 5.836972 9.733172 11.646035 3.491064 8.862113 48 H 4.845916 7.644817 9.863994 3.491079 7.148825 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827706 4.486806 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404098 5.861209 4.277684 2.217227 19 C 4.445686 4.370792 2.449858 4.851556 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803776 2.523864 3.402077 5.991570 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183373 6.522071 24 C 4.924541 5.527756 6.982615 5.318031 3.578032 25 C 5.570239 3.465703 4.006482 6.469741 6.135886 26 C 6.153972 6.680272 8.288282 6.583093 4.722119 27 C 5.200662 5.763269 6.971334 5.365743 4.115778 28 C 7.344229 7.807093 9.382641 7.655740 5.970269 29 C 6.562273 7.035428 8.236773 6.632444 5.501296 30 C 7.522330 7.964626 9.362881 7.679852 6.298507 31 C 8.895491 9.287358 10.656655 8.982924 7.708701 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745431 1.088792 2.861021 4.219345 3.076984 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786090 3.728873 39 H 3.745978 3.881370 2.131164 3.614701 4.907390 40 H 5.161763 5.049966 3.426967 5.636353 6.479509 41 H 5.623912 5.704604 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711548 6.238404 5.568329 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419487 4.448451 4.798538 7.183225 6.978362 45 H 6.339658 6.867080 8.570002 6.883426 4.849159 46 H 4.546960 5.148572 6.111452 4.615902 3.709007 47 H 8.285561 8.718971 10.374757 8.627723 6.868257 48 H 7.027563 7.463088 8.476453 6.967833 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751686 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439882 4.090425 6.840412 4.147324 4.709925 22 C 6.648545 7.243172 1.373374 8.011390 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709735 1.467738 9.232394 9.085561 25 C 4.602936 4.080650 7.279578 5.198213 4.728668 26 C 9.106651 9.076554 2.508200 10.473419 10.449416 27 C 8.053507 7.460827 2.478564 9.350577 8.835534 28 C 10.293009 10.057125 3.777476 11.649529 11.440026 29 C 9.369802 8.619526 3.758545 10.646607 9.979897 30 C 10.414199 9.856200 4.267154 11.731569 11.230807 31 C 11.753789 11.065045 5.695680 13.054224 12.426722 32 H 2.755104 3.857035 4.315346 3.989174 4.830325 33 H 4.123341 4.468693 3.612859 5.446800 5.718614 34 H 2.909151 4.161201 4.713775 4.189098 5.155995 35 H 4.550835 3.809534 4.075211 5.572521 4.968484 36 H 3.362111 2.986567 5.339828 4.148930 3.837228 37 H 4.552746 4.616869 4.323522 5.521842 5.572829 38 H 3.982393 2.866161 4.858449 5.029613 4.178623 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348064 4.591095 7.109995 3.980706 5.090003 43 H 7.567353 8.279021 2.219692 8.921960 9.548454 44 H 5.483702 4.605616 7.994947 5.958418 5.139993 45 H 9.245805 9.484212 2.740928 10.618045 10.833721 46 H 7.274684 6.488073 2.666037 8.525550 7.850914 47 H 11.234359 11.094287 4.655296 12.600710 12.476567 48 H 9.697105 8.688959 4.628185 10.915330 10.011844 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711886 8.835111 0.000000 24 C 7.860334 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229719 8.000358 0.000000 26 C 8.956481 3.029915 11.059128 1.403617 9.169629 27 C 7.983384 3.768203 9.669936 1.403621 7.768734 28 C 10.003546 4.411547 12.148268 2.425143 10.004872 29 C 9.139262 4.951287 10.892466 2.426007 8.733232 30 C 10.088784 5.212544 12.075893 2.799651 9.809057 31 C 11.324144 6.617394 13.335239 4.228203 10.894938 32 H 4.797865 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775297 6.101354 4.631413 3.889952 34 H 2.645771 4.497634 5.139728 5.981876 4.132603 35 H 6.304821 4.871559 5.719301 4.864144 6.452134 36 H 5.961835 5.803184 4.322914 6.375281 6.415501 37 H 6.876190 4.697754 5.948896 5.370373 7.496883 38 H 3.671092 5.579691 5.075964 5.536595 3.129198 39 H 4.554375 7.206544 3.375023 7.309999 4.103263 40 H 4.637717 8.530786 2.164090 9.965479 5.932827 41 H 5.519932 9.390083 2.146725 9.746122 5.204033 42 H 1.080769 6.922610 4.803410 8.247915 3.149725 43 H 7.584458 1.081201 9.808004 2.945853 8.443426 44 H 3.135173 8.478634 5.778301 8.578935 1.081216 45 H 9.135413 2.738611 11.322611 2.164559 9.573047 46 H 7.325387 4.029021 8.748704 2.148149 7.001533 47 H 10.886384 5.076618 13.148525 3.409852 10.947170 48 H 9.441622 5.892850 11.027421 3.411071 8.806765 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810327 6.134410 8.076452 7.512772 8.386294 33 H 5.731904 4.911362 6.825851 6.150618 7.008432 34 H 7.024883 6.428311 8.244726 7.741186 8.563333 35 H 6.187829 4.660799 7.125695 5.841437 6.979779 36 H 7.661156 6.340334 8.715529 7.574369 8.680359 37 H 6.510396 5.573724 7.606909 6.817989 7.743739 38 H 6.874899 5.163984 7.722065 6.240011 7.448580 39 H 8.704079 6.881623 9.575451 7.946375 9.241526 40 H 11.150008 10.190694 12.375517 11.514768 12.545695 41 H 11.133073 9.363958 12.047906 10.426413 11.729339 42 H 9.279409 8.531340 10.408402 9.745162 10.622706 43 H 2.927557 4.311159 4.259440 5.312251 5.292628 44 H 9.750880 8.196957 10.477836 9.042970 10.156060 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323311 3.300969 0.000000 34 H 9.926286 2.578024 1.778472 0.000000 35 H 8.219031 3.061663 4.289581 4.727718 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049595 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566723 3.473950 3.486974 39 H 10.381276 4.310391 4.507693 4.621278 3.491029 40 H 13.895344 4.521080 6.125989 4.662508 6.452573 41 H 12.859451 5.808587 6.569946 6.159442 5.525942 42 H 11.905886 4.726932 3.641035 2.544232 6.711957 43 H 6.626651 5.172323 4.590765 5.263122 5.934278 44 H 11.147620 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842655 5.943503 7.047749 6.647688 46 H 4.597639 5.563049 4.413240 5.916092 3.817438 47 H 2.673705 8.957237 7.720728 9.090641 8.141823 48 H 2.673388 8.041599 6.637317 8.267368 6.066363 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133988 4.672332 2.394604 0.000000 40 H 4.961055 6.180681 6.006822 4.954207 0.000000 41 H 4.505251 6.274432 4.731556 2.501089 4.303193 42 H 6.195793 7.016105 4.496696 5.224834 4.234362 43 H 6.849194 5.674897 6.556665 8.261242 9.376094 44 H 7.091687 8.242646 3.647941 4.459921 6.724301 45 H 7.970180 6.712395 7.409571 9.223238 11.207163 46 H 5.513650 4.974311 4.243094 5.854104 9.416342 47 H 9.700443 8.515552 8.757580 10.637838 13.290394 48 H 7.821855 7.237534 6.324970 7.910485 11.840024 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432975 7.587230 0.000000 44 H 5.409177 4.166874 9.274825 0.000000 45 H 11.589701 9.337850 2.281212 10.236661 0.000000 46 H 8.334682 7.935964 4.777604 7.401240 4.298879 47 H 13.105060 11.246654 4.716155 11.429294 2.459445 48 H 10.351902 10.136603 6.332096 8.996187 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695026566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152440999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3539 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3367 452. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001226 -0.000001739 -0.000001590 2 9 0.000000815 -0.000001174 0.000000922 3 9 -0.000000773 0.000000866 0.000002681 4 8 -0.000000644 0.000000821 0.000000501 5 7 0.000000375 -0.000000582 0.000002257 6 7 0.000000091 -0.000000158 -0.000001402 7 7 -0.000000243 0.000000081 0.000002844 8 7 0.000000209 -0.000000257 0.000003957 9 7 -0.000000814 0.000001245 -0.000003404 10 6 -0.000000034 -0.000000078 0.000000715 11 6 0.000000160 -0.000000089 -0.000000460 12 6 0.000000444 -0.000000612 0.000001189 13 6 -0.000000272 0.000000273 0.000001026 14 6 -0.000000348 0.000000521 -0.000001297 15 6 0.000000417 -0.000000659 -0.000001049 16 6 0.000000362 -0.000000388 0.000001424 17 6 -0.000000781 0.000001097 0.000001636 18 6 0.000000437 -0.000000728 -0.000001889 19 6 0.000000130 -0.000000184 0.000001936 20 6 -0.000000974 0.000001334 0.000002002 21 6 0.000000879 -0.000001107 0.000003177 22 6 0.000001211 -0.000001572 -0.000001817 23 6 -0.000000481 0.000000729 0.000002092 24 6 0.000000272 -0.000000291 -0.000002208 25 6 -0.000000268 0.000000181 0.000003737 26 6 0.000000713 -0.000000764 -0.000002800 27 6 -0.000000398 0.000000623 -0.000001973 28 6 0.000000324 -0.000000382 -0.000003119 29 6 -0.000000615 0.000000982 -0.000002195 30 6 -0.000000327 0.000000495 -0.000002803 31 6 -0.000000610 0.000000887 -0.000003136 32 1 0.000000548 -0.000000726 -0.000000610 33 1 0.000000511 -0.000000798 0.000000894 34 1 0.000000951 -0.000001358 0.000001073 35 1 -0.000000745 0.000001061 -0.000001317 36 1 -0.000000579 0.000000840 -0.000000894 37 1 -0.000000217 0.000000352 -0.000002083 38 1 -0.000000536 0.000000825 0.000001258 39 1 -0.000001169 0.000001601 0.000001358 40 1 0.000000430 -0.000000690 0.000002007 41 1 -0.000001478 0.000001998 0.000002279 42 1 0.000000982 -0.000001512 0.000003137 43 1 0.000001575 -0.000002091 -0.000002207 44 1 -0.000000573 0.000000722 0.000004220 45 1 0.000001048 -0.000001454 -0.000003041 46 1 -0.000000655 0.000000947 -0.000001427 47 1 0.000000563 -0.000000745 -0.000003618 48 1 -0.000001143 0.000001660 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000042 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= 2.27D-12 DEPred=-1.35D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00257 0.00336 0.00380 0.00641 Eigenvalues --- 0.00686 0.01013 0.01210 0.01488 0.01542 Eigenvalues --- 0.01826 0.01909 0.01928 0.02051 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02175 0.02177 Eigenvalues --- 0.02184 0.02197 0.02205 0.02223 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02458 Eigenvalues --- 0.02490 0.02511 0.02742 0.03107 0.04054 Eigenvalues --- 0.04900 0.05133 0.05431 0.05622 0.05664 Eigenvalues --- 0.05682 0.05945 0.06269 0.06702 0.06991 Eigenvalues --- 0.07860 0.08470 0.08820 0.09201 0.12536 Eigenvalues --- 0.13832 0.14675 0.15509 0.15967 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16023 Eigenvalues --- 0.16080 0.16112 0.16187 0.16384 0.17276 Eigenvalues --- 0.17886 0.20421 0.20864 0.21800 0.21994 Eigenvalues --- 0.22481 0.22756 0.23137 0.23971 0.24210 Eigenvalues --- 0.24505 0.24745 0.24962 0.25005 0.25245 Eigenvalues --- 0.25370 0.25833 0.26195 0.26501 0.27499 Eigenvalues --- 0.28201 0.28700 0.30884 0.32037 0.32176 Eigenvalues --- 0.33162 0.33671 0.34277 0.34440 0.34453 Eigenvalues --- 0.34587 0.34724 0.34925 0.35210 0.35335 Eigenvalues --- 0.35363 0.35387 0.35462 0.35542 0.35554 Eigenvalues --- 0.35677 0.35909 0.35964 0.36203 0.36348 Eigenvalues --- 0.37715 0.41099 0.41855 0.42347 0.42587 Eigenvalues --- 0.43457 0.44625 0.45193 0.45616 0.45795 Eigenvalues --- 0.46572 0.46691 0.47156 0.47482 0.47751 Eigenvalues --- 0.49049 0.49356 0.49705 0.50383 0.52456 Eigenvalues --- 0.53278 0.53952 0.55437 0.56590 0.61273 Eigenvalues --- 0.63258 0.67184 1.26353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.77613984D-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: 0.46819 0.53181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 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-0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12120 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 -0.00000 -0.00000 -0.01041 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 0.00000 -0.00226 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=-6.363927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632807 2.627169 2 9 0 -3.562660 -1.018509 1.751302 3 9 0 -6.953590 -0.906293 -1.480995 4 8 0 -0.769909 0.275804 -1.203413 5 7 0 -2.139043 1.986195 0.764142 6 7 0 1.556391 -1.068330 0.257605 7 7 0 -1.855455 2.696743 -0.349170 8 7 0 -3.726659 3.486152 0.631589 9 7 0 8.613804 0.927563 -1.746036 10 6 0 -1.497873 -0.216076 -0.101654 11 6 0 -0.873041 -1.582431 0.305172 12 6 0 -1.382064 0.793753 1.068257 13 6 0 -2.971755 -0.418646 -0.466335 14 6 0 -0.802260 -2.536142 -0.888748 15 6 0 0.489374 -1.405807 0.914324 16 6 0 -3.934346 -0.803638 0.467650 17 6 0 -3.417771 -0.208011 -1.772169 18 6 0 2.655991 -0.964102 1.077919 19 6 0 -5.274482 -0.974175 0.158676 20 6 0 -4.752312 -0.367953 -2.134252 21 6 0 -3.261200 2.458874 1.325381 22 6 0 2.411947 -1.233499 2.402315 23 6 0 -5.660319 -0.748644 -1.156144 24 6 0 3.943142 -0.572107 0.491543 25 6 0 -2.836339 3.584686 -0.383250 26 6 0 5.139638 -0.644936 1.221771 27 6 0 3.983053 -0.109426 -0.833027 28 6 0 6.342567 -0.258775 0.652490 29 6 0 5.180596 0.277893 -1.414164 30 6 0 6.368001 0.206174 -0.671377 31 6 0 7.605745 0.603588 -1.263672 32 1 0 -1.530978 -2.008818 1.069278 33 1 0 -0.331589 1.063813 1.198885 34 1 0 -1.765735 0.383475 2.000961 35 1 0 -0.133828 -2.135151 -1.652081 36 1 0 -1.794018 -2.674797 -1.327224 37 1 0 -0.424415 -3.511151 -0.570265 38 1 0 -0.985535 1.225436 -1.277867 39 1 0 -2.686372 0.083510 -2.517739 40 1 0 -5.988707 -1.269870 0.918409 41 1 0 -5.088739 -0.202488 -3.151999 42 1 0 -3.687327 2.035996 2.224075 43 1 0 3.095247 -1.209137 3.239873 44 1 0 -2.900781 4.328131 -1.165660 45 1 0 5.137247 -1.017210 2.241204 46 1 0 3.057625 -0.056168 -1.396368 47 1 0 7.264175 -0.319449 1.222295 48 1 0 5.204278 0.637578 -2.437895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545605 4.266737 6.301771 0.000000 5 N 4.998338 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821093 7 N 5.869755 4.596697 6.344594 2.787309 1.350838 8 N 7.094578 4.644634 5.845483 4.734548 2.188142 9 N 9.345222 12.817365 15.677278 9.421958 11.092584 10 C 3.815767 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593728 2.916477 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952747 4.110095 6.391090 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233271 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255239 9.944618 4.298678 5.638711 19 C 6.554760 2.338538 2.347879 4.869180 4.354464 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884016 3.516315 5.730082 4.167388 1.340765 22 C 1.712524 6.013814 10.143985 5.040186 5.810469 23 C 7.505983 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623866 11.078870 5.079831 6.603953 25 C 7.016553 5.125745 6.190775 3.986415 2.087559 26 C 4.702747 8.726394 12.394330 6.453838 7.753159 27 C 4.966852 8.027638 10.984763 4.782911 6.665031 28 C 6.077123 9.994904 13.481796 7.370038 8.774399 29 C 6.285557 9.388575 12.192015 5.954236 7.825626 30 C 6.759504 10.295011 13.392455 7.158049 8.809029 31 C 8.184048 11.681375 14.639030 8.382282 10.049106 32 H 2.797426 2.360847 6.092961 3.311170 4.052528 33 H 3.241515 3.883433 7.410397 2.565954 2.075255 34 H 3.293379 2.292777 6.379762 3.357273 2.058590 35 H 4.400752 4.958507 6.931703 2.533496 5.181169 36 H 4.822403 3.917743 5.456412 3.125728 5.120323 37 H 3.893462 4.631579 7.088359 3.855031 5.911125 38 H 5.145124 4.566479 6.340601 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331794 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044371 41 H 8.347113 5.199728 2.601012 4.762147 5.369097 42 H 5.780831 3.093388 5.749181 4.832937 2.128630 43 H 2.449392 6.824947 11.106639 6.073489 6.613409 44 H 7.958227 6.126443 6.627510 4.578580 3.128744 45 H 4.435289 8.713689 12.651300 6.959293 8.009154 46 H 4.893374 7.393382 10.047602 3.846746 5.987021 47 H 6.780742 10.862268 14.484371 8.413375 9.692595 48 H 7.109462 9.856530 12.292800 6.111115 8.123802 6 7 8 9 10 6 N 0.000000 7 N 5.117093 0.000000 8 N 6.985255 2.255318 0.000000 9 N 7.602976 10.709184 12.825230 0.000000 10 C 3.191228 2.945105 4.383106 10.308149 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571978 2.419622 3.596779 10.385352 1.549793 13 C 4.631445 3.311419 4.125865 11.733503 1.531781 14 C 3.005301 5.365021 6.865243 10.069482 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501125 4.152306 4.297942 12.858986 2.570162 17 C 5.440811 3.592123 4.418179 12.085074 2.544934 18 C 1.375826 5.982601 7.793728 6.859203 4.382411 19 C 6.832239 5.042151 4.744883 14.146697 3.860733 20 C 6.783159 4.579373 4.853448 13.434364 3.840038 21 C 6.065516 2.199277 1.324123 12.360996 3.507293 22 C 2.314959 6.420918 7.943114 7.768014 4.753073 23 C 7.360828 5.196045 4.986835 14.384305 4.326838 24 C 2.448988 6.709390 8.678418 5.391739 5.484824 25 C 6.430967 1.323532 1.353616 11.833143 4.039378 26 C 3.734774 7.909868 9.799257 4.832232 6.781735 27 C 2.828014 6.495913 8.632088 4.832472 5.530537 28 C 4.870194 8.771886 10.743102 3.509821 7.876742 29 C 4.212124 7.516053 9.685929 3.509862 6.824121 30 C 5.063493 8.598371 10.693837 2.592089 7.897776 31 C 6.457885 9.733033 11.845868 1.163537 9.214011 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999418 2.717555 4.209044 9.418661 2.165580 34 H 4.022878 3.298845 3.917526 11.048568 2.202772 35 H 2.764390 5.292332 7.051428 9.268771 2.819094 36 H 4.039513 5.460202 6.747544 11.021578 2.763157 37 H 3.252128 6.374535 7.830167 10.137752 3.497060 38 H 3.752389 1.945246 4.033686 9.615364 1.929747 39 H 5.199068 3.496012 4.751677 11.357902 2.709197 40 H 7.576661 5.867244 5.274360 15.005376 4.724257 41 H 7.518833 5.168706 5.456819 13.820761 4.711593 42 H 6.403157 3.227062 2.154185 12.973366 3.908266 43 H 3.358842 7.255796 8.682585 7.738168 5.766171 44 H 7.142398 2.102567 2.149676 12.020248 4.873404 45 H 4.093874 8.330748 10.071741 5.636193 7.082063 46 H 2.452306 5.728307 7.917522 5.653417 4.738610 47 H 5.836972 9.733168 11.646028 3.491064 8.862111 48 H 4.845917 7.644786 9.863962 3.491079 7.148816 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827708 4.486805 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665179 4.404093 5.861208 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851558 5.829181 20 C 4.740727 4.792097 2.440267 4.674959 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401067 22 C 3.912915 4.503774 6.154460 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522071 24 C 4.924541 5.527748 6.982613 5.318033 3.578032 25 C 5.570239 3.465703 4.006483 6.469741 6.135885 26 C 6.153971 6.680269 8.288281 6.583092 4.722119 27 C 5.200663 5.763254 6.971329 5.365750 4.115779 28 C 7.344229 7.807087 9.382639 7.655741 5.970269 29 C 6.562274 7.035412 8.236769 6.632452 5.501296 30 C 7.522330 7.964615 9.362878 7.679856 6.298507 31 C 8.895491 9.287345 10.656651 8.982930 7.708701 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076983 35 H 2.163972 4.187697 3.522245 1.090996 2.739847 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786090 3.728873 39 H 3.745979 3.881370 2.131164 3.614702 4.907391 40 H 5.161763 5.049966 3.426967 5.636355 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711551 6.238407 5.568328 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419487 4.448451 4.798539 7.183224 6.978361 45 H 6.339657 6.867081 8.570003 6.883421 4.849158 46 H 4.546961 5.148552 6.111446 4.615914 3.709008 47 H 8.285561 8.718967 10.374756 8.627723 6.868256 48 H 7.027564 7.463068 8.476447 6.967844 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090428 6.840405 4.147328 4.709928 22 C 6.648544 7.243173 1.373374 8.011389 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602938 4.080651 7.279572 5.198215 4.728670 26 C 9.106650 9.076554 2.508200 10.473417 10.449416 27 C 8.053502 7.460825 2.478564 9.350573 8.835532 28 C 10.293006 10.057124 3.777476 11.649527 11.440026 29 C 9.369797 8.619523 3.758545 10.646603 9.979895 30 C 10.414195 9.856198 4.267154 11.731566 11.230806 31 C 11.753785 11.065043 5.695680 13.054220 12.426721 32 H 2.755103 3.857034 4.315346 3.989174 4.830325 33 H 4.123340 4.468693 3.612853 5.446800 5.718614 34 H 2.909150 4.161201 4.713770 4.189097 5.155994 35 H 4.550837 3.809537 4.075211 5.572524 4.968488 36 H 3.362114 2.986567 5.339829 4.148933 3.837229 37 H 4.552747 4.616870 4.323525 5.521843 5.572831 38 H 3.982394 2.866161 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591099 7.109989 3.980711 5.090007 43 H 7.567352 8.279023 2.219692 8.921958 9.548455 44 H 5.483704 4.605617 7.994941 5.958420 5.139994 45 H 9.245804 9.484213 2.740927 10.618044 10.833721 46 H 7.274678 6.488069 2.666037 8.525545 7.850911 47 H 11.234357 11.094287 4.655296 12.600709 12.476567 48 H 9.697099 8.688955 4.628185 10.915326 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711890 8.835111 0.000000 24 C 7.860323 2.536345 9.745383 0.000000 25 C 2.089828 7.649757 5.229721 8.000347 0.000000 26 C 8.956475 3.029916 11.059127 1.403617 9.169624 27 C 7.983363 3.768203 9.669934 1.403621 7.768711 28 C 10.003536 4.411547 12.148267 2.425143 10.004862 29 C 9.139239 4.951286 10.892464 2.426007 8.733207 30 C 10.088766 5.212543 12.075891 2.799651 9.809039 31 C 11.324123 6.617393 13.335237 4.228203 10.894917 32 H 4.797867 4.233765 4.857159 5.688929 5.924618 33 H 3.247278 3.775298 6.101354 4.631403 3.889952 34 H 2.645771 4.497634 5.139727 5.981869 4.132603 35 H 6.304823 4.871558 5.719305 4.864146 6.452134 36 H 5.961838 5.803184 4.322917 6.375283 6.415501 37 H 6.876192 4.697753 5.948898 5.370379 7.496883 38 H 3.671093 5.579693 5.075965 5.536590 3.129198 39 H 4.554377 7.206546 3.375023 7.309998 4.103264 40 H 4.637721 8.530785 2.164090 9.965476 5.932829 41 H 5.519935 9.390084 2.146725 9.746122 5.204034 42 H 1.080769 6.922608 4.803415 8.247904 3.149725 43 H 7.584457 1.081201 9.808004 2.945853 8.443427 44 H 3.135173 8.478634 5.778303 8.578924 1.081216 45 H 9.135414 2.738612 11.322611 2.164559 9.573049 46 H 7.325360 4.029020 8.748701 2.148149 7.001503 47 H 10.886377 5.076618 13.148525 3.409852 10.947165 48 H 9.441593 5.892849 11.027418 3.411071 8.806732 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810327 6.134411 8.076452 7.512773 8.386295 33 H 5.731899 4.911343 6.825844 6.150599 7.008418 34 H 7.024880 6.428297 8.244721 7.741171 8.563322 35 H 6.187828 4.660807 7.125695 5.841446 6.979783 36 H 7.661156 6.340340 8.715529 7.574376 8.680363 37 H 6.510397 5.573737 7.606913 6.818003 7.743749 38 H 6.874898 5.163972 7.722062 6.239998 7.448571 39 H 8.704080 6.881622 9.575451 7.946373 9.241525 40 H 11.150006 10.190690 12.375514 11.514764 12.545691 41 H 11.133074 9.363958 12.047907 10.426412 11.729339 42 H 9.279403 8.531321 10.408392 9.745140 10.622688 43 H 2.927557 4.311157 4.259440 5.312249 5.292627 44 H 9.750875 8.196934 10.477827 9.042943 10.156040 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323296 3.300969 0.000000 34 H 9.926274 2.578025 1.778472 0.000000 35 H 8.219036 3.061663 4.289579 4.727718 0.000000 36 H 9.955270 2.501188 4.743115 4.520027 1.775663 37 H 9.049605 2.483866 4.905997 4.855765 1.774300 38 H 8.613767 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310390 4.507693 4.621278 3.491031 40 H 13.895339 4.521079 6.125989 4.662507 6.452576 41 H 12.859451 5.808586 6.569946 6.159441 5.525946 42 H 11.905866 4.726935 3.641034 2.544233 6.711959 43 H 6.626649 5.172323 4.590766 5.263122 5.934277 44 H 11.147596 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842654 5.943505 7.047750 6.647683 46 H 4.597639 5.563051 4.413215 5.916075 3.817451 47 H 2.673705 8.957237 7.720724 9.090637 8.141822 48 H 2.673388 8.041601 6.637293 8.267350 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133988 4.672332 2.394604 0.000000 40 H 4.961058 6.180683 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195798 7.016107 4.496697 5.224836 4.234367 43 H 6.849193 5.674896 6.556668 8.261244 9.376092 44 H 7.091687 8.242646 3.647941 4.459921 6.724303 45 H 7.970176 6.712390 7.409573 9.223239 11.207162 46 H 5.513660 4.974329 4.243076 5.854100 9.416337 47 H 9.700442 8.515553 8.757579 10.637839 13.290392 48 H 7.821864 7.237552 6.324952 7.910482 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432976 7.587228 0.000000 44 H 5.409179 4.166874 9.274826 0.000000 45 H 11.589702 9.337851 2.281214 10.236663 0.000000 46 H 8.334681 7.935940 4.777602 7.401210 4.298879 47 H 13.105060 11.246647 4.716156 11.429289 2.459445 48 H 10.351901 10.136576 6.332094 8.996151 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697166117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154580607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001237 -0.000001724 -0.000001458 2 9 0.000000820 -0.000001195 0.000000976 3 9 -0.000000721 0.000000873 0.000002685 4 8 -0.000000610 0.000000775 0.000000552 5 7 0.000000374 -0.000000528 0.000002305 6 7 0.000000137 -0.000000179 -0.000001393 7 7 -0.000000226 0.000000134 0.000002777 8 7 0.000000227 -0.000000375 0.000003999 9 7 -0.000000860 0.000001218 -0.000003383 10 6 -0.000000035 0.000000009 0.000000623 11 6 0.000000177 -0.000000193 -0.000000544 12 6 0.000000469 -0.000000650 0.000001188 13 6 -0.000000242 0.000000252 0.000001089 14 6 -0.000000374 0.000000535 -0.000001276 15 6 0.000000455 -0.000000625 -0.000001101 16 6 0.000000305 -0.000000366 0.000001368 17 6 -0.000000790 0.000001110 0.000001568 18 6 0.000000477 -0.000000694 -0.000001874 19 6 0.000000126 -0.000000185 0.000001911 20 6 -0.000000971 0.000001342 0.000002004 21 6 0.000000726 -0.000001037 0.000003168 22 6 0.000001183 -0.000001571 -0.000001893 23 6 -0.000000514 0.000000695 0.000002146 24 6 0.000000252 -0.000000289 -0.000002194 25 6 -0.000000226 0.000000219 0.000003730 26 6 0.000000610 -0.000000766 -0.000002802 27 6 -0.000000407 0.000000584 -0.000001918 28 6 0.000000309 -0.000000417 -0.000003003 29 6 -0.000000753 0.000000976 -0.000002267 30 6 -0.000000386 0.000000468 -0.000002776 31 6 -0.000000375 0.000000969 -0.000003245 32 1 0.000000553 -0.000000731 -0.000000602 33 1 0.000000538 -0.000000807 0.000000890 34 1 0.000000953 -0.000001354 0.000001092 35 1 -0.000000739 0.000001071 -0.000001318 36 1 -0.000000580 0.000000839 -0.000000891 37 1 -0.000000219 0.000000356 -0.000002084 38 1 -0.000000580 0.000000809 0.000001295 39 1 -0.000001175 0.000001610 0.000001352 40 1 0.000000441 -0.000000692 0.000002003 41 1 -0.000001474 0.000002003 0.000002277 42 1 0.000001009 -0.000001516 0.000003110 43 1 0.000001553 -0.000002106 -0.000002215 44 1 -0.000000579 0.000000725 0.000004230 45 1 0.000001067 -0.000001430 -0.000003055 46 1 -0.000000636 0.000000938 -0.000001436 47 1 0.000000600 -0.000000732 -0.000003600 48 1 -0.000001126 0.000001653 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000023 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= -5.00D-12 DEPred=-6.36D-12 R= 7.86D-01 Trust test= 7.86D-01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00233 0.00344 0.00374 0.00651 Eigenvalues --- 0.00686 0.01022 0.01264 0.01490 0.01542 Eigenvalues --- 0.01826 0.01913 0.01929 0.02051 0.02063 Eigenvalues --- 0.02123 0.02130 0.02163 0.02174 0.02178 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02232 Eigenvalues --- 0.02245 0.02257 0.02270 0.02284 0.02460 Eigenvalues --- 0.02490 0.02511 0.02745 0.03112 0.04049 Eigenvalues --- 0.04897 0.05111 0.05444 0.05624 0.05664 Eigenvalues --- 0.05681 0.05960 0.06273 0.06705 0.06985 Eigenvalues --- 0.07846 0.08520 0.08830 0.09216 0.12574 Eigenvalues --- 0.14082 0.14801 0.15602 0.15974 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16026 Eigenvalues --- 0.16079 0.16113 0.16206 0.16375 0.17298 Eigenvalues --- 0.17914 0.20394 0.21006 0.21815 0.22038 Eigenvalues --- 0.22531 0.22768 0.23082 0.23904 0.24207 Eigenvalues --- 0.24518 0.24741 0.24973 0.25004 0.25233 Eigenvalues --- 0.25411 0.25870 0.26222 0.26479 0.27475 Eigenvalues --- 0.28163 0.28706 0.30910 0.32097 0.32371 Eigenvalues --- 0.33179 0.33729 0.34275 0.34454 0.34459 Eigenvalues --- 0.34580 0.34722 0.34914 0.35212 0.35340 Eigenvalues --- 0.35375 0.35396 0.35464 0.35551 0.35578 Eigenvalues --- 0.35681 0.35918 0.35994 0.36191 0.36381 Eigenvalues --- 0.37697 0.41211 0.41989 0.42296 0.42379 Eigenvalues --- 0.43486 0.44680 0.45285 0.45735 0.45976 Eigenvalues --- 0.46573 0.46830 0.47206 0.47478 0.47790 Eigenvalues --- 0.49325 0.49345 0.49771 0.50336 0.52439 Eigenvalues --- 0.53218 0.53921 0.55495 0.56672 0.61410 Eigenvalues --- 0.63213 0.67355 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.76969165D-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= 1.07309173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85315 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 -0.00000 -1.01162 D11 1.06835 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-0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? 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=-5.255315D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632799 2.627172 2 9 0 -3.562661 -1.018513 1.751301 3 9 0 -6.953588 -0.906299 -1.481001 4 8 0 -0.769909 0.275806 -1.203410 5 7 0 -2.139047 1.986197 0.764143 6 7 0 1.556392 -1.068328 0.257607 7 7 0 -1.855457 2.696745 -0.349168 8 7 0 -3.726664 3.486153 0.631587 9 7 0 8.613807 0.927554 -1.746040 10 6 0 -1.497874 -0.216074 -0.101652 11 6 0 -0.873040 -1.582428 0.305175 12 6 0 -1.382068 0.793755 1.068260 13 6 0 -2.971755 -0.418646 -0.466335 14 6 0 -0.802258 -2.536140 -0.888745 15 6 0 0.489375 -1.405803 0.914326 16 6 0 -3.934346 -0.803641 0.467649 17 6 0 -3.417770 -0.208010 -1.772169 18 6 0 2.655992 -0.964099 1.077920 19 6 0 -5.274482 -0.974180 0.158673 20 6 0 -4.752310 -0.367954 -2.134253 21 6 0 -3.261206 2.458874 1.325380 22 6 0 2.411948 -1.233493 2.402316 23 6 0 -5.660317 -0.748648 -1.156147 24 6 0 3.943143 -0.572107 0.491543 25 6 0 -2.836341 3.584688 -0.383250 26 6 0 5.139641 -0.644943 1.221768 27 6 0 3.983053 -0.109421 -0.833026 28 6 0 6.342570 -0.258784 0.652486 29 6 0 5.180596 0.277896 -1.414164 30 6 0 6.368003 0.206170 -0.671379 31 6 0 7.605747 0.603582 -1.263676 32 1 0 -1.530977 -2.008816 1.069281 33 1 0 -0.331593 1.063816 1.198890 34 1 0 -1.765740 0.383477 2.000963 35 1 0 -0.133828 -2.135148 -1.652078 36 1 0 -1.794017 -2.674797 -1.327220 37 1 0 -0.424412 -3.511148 -0.570262 38 1 0 -0.985535 1.225439 -1.277864 39 1 0 -2.686371 0.083513 -2.517738 40 1 0 -5.988707 -1.269878 0.918404 41 1 0 -5.088736 -0.202488 -3.152002 42 1 0 -3.687335 2.035995 2.224072 43 1 0 3.095248 -1.209129 3.239874 44 1 0 -2.900782 4.328133 -1.165660 45 1 0 5.137250 -1.017221 2.241199 46 1 0 3.057625 -0.056158 -1.396365 47 1 0 7.264178 -0.319463 1.222289 48 1 0 5.204277 0.637584 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545602 4.266737 6.301771 0.000000 5 N 4.998337 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332758 8.687276 3.058258 4.821096 7 N 5.869752 4.596700 6.344597 2.787309 1.350838 8 N 7.094578 4.644638 5.845485 4.734547 2.188142 9 N 9.345223 12.817369 15.677278 9.421960 11.092593 10 C 3.815766 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593727 2.916478 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952748 4.110092 6.391088 2.829683 4.997056 15 C 1.749178 4.155660 7.834844 2.983020 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233271 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255241 9.944618 4.298677 5.638714 19 C 6.554762 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884017 3.516319 5.730083 4.167388 1.340765 22 C 1.712524 6.013817 10.143987 5.040184 5.810471 23 C 7.505985 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623868 11.078870 5.079831 6.603959 25 C 7.016551 5.125749 6.190779 3.986415 2.087559 26 C 4.702747 8.726398 12.394331 6.453839 7.753168 27 C 4.966852 8.027640 10.984762 4.782910 6.665034 28 C 6.077123 9.994908 13.481797 7.370040 8.774408 29 C 6.285557 9.388577 12.192014 5.954236 7.825630 30 C 6.759504 10.295014 13.392455 7.158051 8.809037 31 C 8.184048 11.681379 14.639030 8.382284 10.049114 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241512 3.883433 7.410397 2.565955 2.075254 34 H 3.293381 2.292778 6.379762 3.357273 2.058590 35 H 4.400753 4.958504 6.931700 2.533496 5.181169 36 H 4.822403 3.917738 5.456409 3.125730 5.120323 37 H 3.893464 4.631576 7.088358 3.855031 5.911126 38 H 5.145122 4.566480 6.340602 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331793 3.832820 40 H 6.972947 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780833 3.093392 5.749180 4.832936 2.128631 43 H 2.449392 6.824950 11.106641 6.073487 6.613411 44 H 7.958225 6.126447 6.627515 4.578580 3.128744 45 H 4.435289 8.713693 12.651301 6.959294 8.009164 46 H 4.893373 7.393383 10.047600 3.846744 5.987020 47 H 6.780742 10.862273 14.484372 8.413377 9.692606 48 H 7.109461 9.856532 12.292799 6.111115 8.123805 6 7 8 9 10 6 N 0.000000 7 N 5.117095 0.000000 8 N 6.985258 2.255318 0.000000 9 N 7.602976 10.709191 12.825239 0.000000 10 C 3.191229 2.945105 4.383107 10.308152 0.000000 11 C 2.483687 4.438990 5.825824 10.025356 1.556551 12 C 3.571982 2.419622 3.596779 10.385360 1.549793 13 C 4.631446 3.311421 4.125866 11.733505 1.531781 14 C 3.005300 5.365022 6.865243 10.069479 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501125 4.152309 4.297946 12.858989 2.570162 17 C 5.440811 3.592124 4.418178 12.085074 2.544934 18 C 1.375826 5.982602 7.793732 6.859203 4.382412 19 C 6.832239 5.042154 4.744887 14.146699 3.860733 20 C 6.783159 4.579374 4.853448 13.434364 3.840038 21 C 6.065520 2.199277 1.324123 12.361006 3.507293 22 C 2.314959 6.420918 7.943116 7.768014 4.753074 23 C 7.360828 5.196048 4.986837 14.384305 4.326838 24 C 2.448988 6.709393 8.678423 5.391740 5.484826 25 C 6.430968 1.323532 1.353616 11.833150 4.039379 26 C 3.734773 7.909874 9.799266 4.832232 6.781738 27 C 2.828015 6.495913 8.632090 4.832472 5.530538 28 C 4.870194 8.771893 10.743112 3.509821 7.876745 29 C 4.212124 7.516055 9.685932 3.509862 6.824123 30 C 5.063493 8.598377 10.693845 2.592089 7.897778 31 C 6.457885 9.733039 11.845877 1.163537 9.214014 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999423 2.717554 4.209044 9.418671 2.165580 34 H 4.022883 3.298845 3.917526 11.048577 2.202772 35 H 2.764389 5.292332 7.051427 9.268769 2.819094 36 H 4.039512 5.460203 6.747544 11.021576 2.763157 37 H 3.252125 6.374536 7.830168 10.137747 3.497060 38 H 3.752389 1.945246 4.033685 9.615367 1.929747 39 H 5.199068 3.496011 4.751675 11.357902 2.709197 40 H 7.576661 5.867247 5.274365 15.005378 4.724256 41 H 7.518832 5.168706 5.456817 13.820760 4.711593 42 H 6.403161 3.227062 2.154185 12.973377 3.908266 43 H 3.358842 7.255795 8.682587 7.738168 5.766171 44 H 7.142399 2.102567 2.149676 12.020254 4.873404 45 H 4.093873 8.330756 10.071752 5.636194 7.082066 46 H 2.452307 5.728304 7.917520 5.653417 4.738610 47 H 5.836971 9.733177 11.646041 3.491064 8.862115 48 H 4.845918 7.644787 9.863963 3.491079 7.148817 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395396 3.827706 4.486805 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401068 22 C 3.912915 4.503776 6.154461 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183374 6.522072 24 C 4.924541 5.527753 6.982614 5.318031 3.578032 25 C 5.570240 3.465703 4.006485 6.469741 6.135885 26 C 6.153971 6.680277 8.288283 6.583089 4.722118 27 C 5.200663 5.763258 6.971329 5.365750 4.115779 28 C 7.344228 7.807095 9.382641 7.655737 5.970269 29 C 6.562274 7.035417 8.236769 6.632451 5.501297 30 C 7.522330 7.964622 9.362879 7.679854 6.298507 31 C 8.895492 9.287352 10.656653 8.982928 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861019 4.219345 3.076986 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636352 6.479509 41 H 5.623913 5.704603 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711551 6.238407 5.568331 43 H 4.949659 5.364123 7.153277 5.830696 3.498204 44 H 6.419487 4.448451 4.798541 7.183225 6.978360 45 H 6.339656 6.867090 8.570005 6.883416 4.849158 46 H 4.546962 5.148553 6.111446 4.615917 3.709009 47 H 8.285560 8.718977 10.374758 8.627718 6.868256 48 H 7.027565 7.463072 8.476447 6.967844 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090426 6.840410 4.147330 4.709926 22 C 6.648546 7.243173 1.373374 8.011391 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880927 7.709734 1.467738 9.232393 9.085560 25 C 4.602942 4.080651 7.279574 5.198219 4.728671 26 C 9.106652 9.076554 2.508200 10.473419 10.449416 27 C 8.053503 7.460824 2.478564 9.350574 8.835531 28 C 10.293009 10.057125 3.777476 11.649529 11.440026 29 C 9.369798 8.619522 3.758545 10.646603 9.979894 30 C 10.414197 9.856198 4.267154 11.731567 11.230805 31 C 11.753787 11.065043 5.695680 13.054222 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612857 5.446800 5.718614 34 H 2.909150 4.161200 4.713776 4.189097 5.155993 35 H 4.550834 3.809535 4.075210 5.572521 4.968486 36 H 3.362111 2.986568 5.339828 4.148929 3.837229 37 H 4.552745 4.616870 4.323522 5.521841 5.572831 38 H 3.982395 2.866161 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414801 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348070 4.591096 7.109995 3.980712 5.090004 43 H 7.567354 8.279023 2.219692 8.921961 9.548455 44 H 5.483708 4.605618 7.994942 5.958425 5.139996 45 H 9.245807 9.484213 2.740927 10.618047 10.833722 46 H 7.274677 6.488068 2.666037 8.525544 7.850909 47 H 11.234361 11.094288 4.655296 12.600712 12.476567 48 H 9.697100 8.688954 4.628185 10.915326 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711890 8.835112 0.000000 24 C 7.860329 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229724 8.000351 0.000000 26 C 8.956485 3.029916 11.059128 1.403617 9.169632 27 C 7.983366 3.768202 9.669933 1.403621 7.768712 28 C 10.003547 4.411547 12.148268 2.425143 10.004871 29 C 9.139244 4.951285 10.892463 2.426007 8.733209 30 C 10.088775 5.212543 12.075892 2.799651 9.809045 31 C 11.324133 6.617393 13.335237 4.228203 10.894924 32 H 4.797867 4.233765 4.857160 5.688928 5.924619 33 H 3.247278 3.775299 6.101354 4.631410 3.889952 34 H 2.645771 4.497639 5.139726 5.981876 4.132603 35 H 6.304822 4.871558 5.719302 4.864145 6.452134 36 H 5.961837 5.803184 4.322915 6.375281 6.415502 37 H 6.876192 4.697752 5.948896 5.370375 7.496883 38 H 3.671092 5.579692 5.075965 5.536591 3.129197 39 H 4.554374 7.206545 3.375023 7.309997 4.103262 40 H 4.637724 8.530787 2.164090 9.965478 5.932834 41 H 5.519933 9.390084 2.146725 9.746121 5.204034 42 H 1.080769 6.922613 4.803414 8.247912 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443427 44 H 3.135173 8.478633 5.778307 8.578926 1.081216 45 H 9.135426 2.738613 11.322612 2.164559 9.573059 46 H 7.325360 4.029019 8.748700 2.148149 7.001499 47 H 10.886390 5.076618 13.148526 3.409852 10.947175 48 H 9.441595 5.892848 11.027417 3.411071 8.806732 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731909 4.911348 6.825854 6.150605 7.008427 34 H 7.024890 6.428302 8.244731 7.741177 8.563331 35 H 6.187825 4.660808 7.125692 5.841445 6.979781 36 H 7.661152 6.340341 8.715526 7.574376 8.680361 37 H 6.510390 5.573736 7.606906 6.818001 7.743744 38 H 6.874901 5.163971 7.722065 6.239999 7.448574 39 H 8.704080 6.881620 9.575450 7.946372 9.241524 40 H 11.150009 10.190691 12.375517 11.514765 12.545693 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279415 8.531325 10.408405 9.745146 10.622698 43 H 2.927558 4.311156 4.259440 5.312249 5.292626 44 H 9.750881 8.196933 10.477834 9.042944 10.156045 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323306 3.300968 0.000000 34 H 9.926283 2.578024 1.778472 0.000000 35 H 8.219034 3.061663 4.289581 4.727718 0.000000 36 H 9.955268 2.501188 4.743115 4.520027 1.775663 37 H 9.049601 2.483866 4.905997 4.855766 1.774300 38 H 8.613770 4.033237 2.566724 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621276 3.491031 40 H 13.895342 4.521079 6.125989 4.662506 6.452572 41 H 12.859449 5.808588 6.569946 6.159440 5.525944 42 H 11.905877 4.726935 3.641035 2.544233 6.711959 43 H 6.626649 5.172324 4.590767 5.263127 5.934277 44 H 11.147602 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842653 5.943515 7.047761 6.647678 46 H 4.597639 5.563052 4.413217 5.916077 3.817454 47 H 2.673705 8.957236 7.720735 9.090648 8.141818 48 H 2.673388 8.041601 6.637298 8.267355 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133991 4.672334 2.394604 0.000000 40 H 4.961054 6.180680 6.006824 4.954207 0.000000 41 H 4.505254 6.274434 4.731557 2.501089 4.303193 42 H 6.195796 7.016108 4.496697 5.224833 4.234369 43 H 6.849193 5.674895 6.556666 8.261243 9.376095 44 H 7.091689 8.242646 3.647940 4.459920 6.724309 45 H 7.970171 6.712381 7.409576 9.223239 11.207164 46 H 5.513663 4.974332 4.243073 5.854098 9.416336 47 H 9.700438 8.515545 8.757583 10.637839 13.290395 48 H 7.821865 7.237552 6.324952 7.910480 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432977 7.587234 0.000000 44 H 5.409180 4.166874 9.274824 0.000000 45 H 11.589702 9.337865 2.281216 10.236671 0.000000 46 H 8.334678 7.935940 4.777601 7.401205 4.298879 47 H 13.105060 11.246662 4.716156 11.429298 2.459445 48 H 10.351898 10.136580 6.332093 8.996150 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694711510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152126071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3064 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001243 -0.000001754 -0.000001429 2 9 0.000000839 -0.000001198 0.000001009 3 9 -0.000000683 0.000000883 0.000002703 4 8 -0.000000601 0.000000765 0.000000552 5 7 0.000000376 -0.000000552 0.000002260 6 7 0.000000188 -0.000000150 -0.000001383 7 7 -0.000000204 0.000000143 0.000002753 8 7 0.000000265 -0.000000374 0.000004011 9 7 -0.000000887 0.000001216 -0.000003367 10 6 -0.000000019 0.000000007 0.000000617 11 6 0.000000166 -0.000000151 -0.000000559 12 6 0.000000449 -0.000000673 0.000001194 13 6 -0.000000221 0.000000272 0.000001092 14 6 -0.000000366 0.000000548 -0.000001295 15 6 0.000000456 -0.000000625 -0.000001107 16 6 0.000000273 -0.000000365 0.000001381 17 6 -0.000000812 0.000001101 0.000001535 18 6 0.000000488 -0.000000705 -0.000001881 19 6 0.000000101 -0.000000178 0.000001891 20 6 -0.000000971 0.000001334 0.000002013 21 6 0.000000693 -0.000001005 0.000003201 22 6 0.000001197 -0.000001551 -0.000001932 23 6 -0.000000534 0.000000699 0.000002143 24 6 0.000000255 -0.000000300 -0.000002193 25 6 -0.000000255 0.000000193 0.000003726 26 6 0.000000534 -0.000000761 -0.000002838 27 6 -0.000000405 0.000000551 -0.000001849 28 6 0.000000303 -0.000000442 -0.000002898 29 6 -0.000000854 0.000000976 -0.000002329 30 6 -0.000000456 0.000000455 -0.000002738 31 6 -0.000000208 0.000001019 -0.000003329 32 1 0.000000534 -0.000000743 -0.000000585 33 1 0.000000558 -0.000000812 0.000000886 34 1 0.000000953 -0.000001355 0.000001094 35 1 -0.000000746 0.000001065 -0.000001306 36 1 -0.000000588 0.000000838 -0.000000894 37 1 -0.000000218 0.000000352 -0.000002076 38 1 -0.000000583 0.000000813 0.000001303 39 1 -0.000001171 0.000001605 0.000001339 40 1 0.000000442 -0.000000683 0.000001999 41 1 -0.000001470 0.000001999 0.000002282 42 1 0.000001014 -0.000001513 0.000003119 43 1 0.000001534 -0.000002108 -0.000002221 44 1 -0.000000580 0.000000710 0.000004232 45 1 0.000001075 -0.000001424 -0.000003057 46 1 -0.000000626 0.000000935 -0.000001440 47 1 0.000000621 -0.000000720 -0.000003609 48 1 -0.000001101 0.000001662 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00107 0.00245 0.00347 0.00387 0.00647 Eigenvalues --- 0.00684 0.01017 0.01238 0.01488 0.01542 Eigenvalues --- 0.01828 0.01909 0.01930 0.02052 0.02063 Eigenvalues --- 0.02123 0.02130 0.02164 0.02177 0.02179 Eigenvalues --- 0.02185 0.02197 0.02205 0.02223 0.02233 Eigenvalues --- 0.02245 0.02256 0.02270 0.02279 0.02457 Eigenvalues --- 0.02494 0.02511 0.02746 0.03101 0.04061 Eigenvalues --- 0.04904 0.05131 0.05433 0.05627 0.05664 Eigenvalues --- 0.05682 0.05956 0.06273 0.06706 0.06994 Eigenvalues --- 0.07854 0.08512 0.08830 0.09216 0.12573 Eigenvalues --- 0.14092 0.14759 0.15623 0.15972 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16012 0.16025 Eigenvalues --- 0.16070 0.16114 0.16197 0.16392 0.17280 Eigenvalues --- 0.17923 0.20410 0.20921 0.21825 0.22061 Eigenvalues --- 0.22513 0.22771 0.23168 0.24000 0.24229 Eigenvalues --- 0.24532 0.24713 0.24972 0.25007 0.25237 Eigenvalues --- 0.25393 0.25859 0.26223 0.26540 0.27541 Eigenvalues --- 0.28191 0.28702 0.30925 0.32110 0.32307 Eigenvalues --- 0.33209 0.33741 0.34271 0.34454 0.34456 Eigenvalues --- 0.34577 0.34748 0.34915 0.35261 0.35341 Eigenvalues --- 0.35374 0.35401 0.35464 0.35551 0.35581 Eigenvalues --- 0.35680 0.35914 0.35979 0.36198 0.36349 Eigenvalues --- 0.37796 0.41274 0.41978 0.42335 0.42358 Eigenvalues --- 0.43505 0.44702 0.45265 0.45730 0.46067 Eigenvalues --- 0.46574 0.46852 0.47236 0.47478 0.47773 Eigenvalues --- 0.49233 0.49342 0.49747 0.50331 0.52454 Eigenvalues --- 0.53259 0.53911 0.55520 0.56701 0.61499 Eigenvalues --- 0.63230 0.67338 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.17656699D-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= 1.06701473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 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 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.640759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632827 2.627165 2 9 0 -3.562656 -1.018501 1.751307 3 9 0 -6.953596 -0.906282 -1.480981 4 8 0 -0.769910 0.275791 -1.203423 5 7 0 -2.139030 1.986194 0.764132 6 7 0 1.556388 -1.068335 0.257604 7 7 0 -1.855443 2.696736 -0.349183 8 7 0 -3.726638 3.486160 0.631582 9 7 0 8.613795 0.927595 -1.746023 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873044 -1.582439 0.305169 12 6 0 -1.382056 0.793749 1.068249 13 6 0 -2.971756 -0.418648 -0.466335 14 6 0 -0.802265 -2.536152 -0.888749 15 6 0 0.489371 -1.405817 0.914322 16 6 0 -3.934345 -0.803633 0.467655 17 6 0 -3.417776 -0.208016 -1.772167 18 6 0 2.655987 -0.964110 1.077918 19 6 0 -5.274484 -0.974165 0.158686 20 6 0 -4.752318 -0.367954 -2.134246 21 6 0 -3.261181 2.458881 1.325375 22 6 0 2.411945 -1.233515 2.402312 23 6 0 -5.660323 -0.748638 -1.156134 24 6 0 3.943138 -0.572108 0.491545 25 6 0 -2.836322 3.584685 -0.383261 26 6 0 5.139634 -0.644939 1.221772 27 6 0 3.983047 -0.109417 -0.833022 28 6 0 6.342562 -0.258770 0.652493 29 6 0 5.180588 0.277910 -1.414156 30 6 0 6.367994 0.206190 -0.671370 31 6 0 7.605737 0.603613 -1.263662 32 1 0 -1.530982 -2.008823 1.069276 33 1 0 -0.331579 1.063805 1.198873 34 1 0 -1.765725 0.383476 2.000955 35 1 0 -0.133831 -2.135165 -1.652082 36 1 0 -1.794023 -2.674804 -1.327226 37 1 0 -0.424424 -3.511162 -0.570264 38 1 0 -0.985531 1.225424 -1.277878 39 1 0 -2.686378 0.083499 -2.517741 40 1 0 -5.988708 -1.269855 0.918422 41 1 0 -5.088748 -0.202492 -3.151993 42 1 0 -3.687306 2.036009 2.224073 43 1 0 3.095245 -1.209157 3.239870 44 1 0 -2.900762 4.328127 -1.165674 45 1 0 5.137243 -1.017220 2.241202 46 1 0 3.057619 -0.056158 -1.396363 47 1 0 7.264170 -0.319444 1.222298 48 1 0 5.204269 0.637602 -2.437885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545612 4.266737 6.301770 0.000000 5 N 4.998345 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058257 4.821082 7 N 5.869763 4.596697 6.344594 2.787308 1.350838 8 N 7.094584 4.644636 5.845488 4.734549 2.188142 9 N 9.345223 12.817354 15.677278 9.421953 11.092554 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593735 2.916477 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110100 6.391095 2.829680 4.997056 15 C 1.749178 4.155657 7.834844 2.983024 4.293808 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255233 9.944617 4.298679 5.638701 19 C 6.554758 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140098 4.557618 21 C 5.884021 3.516317 5.730086 4.167389 1.340765 22 C 1.712524 6.013808 10.143984 5.040191 5.810467 23 C 7.505982 3.595309 1.342733 4.996782 4.854506 24 C 3.975730 7.623858 11.078869 5.079829 6.603937 25 C 7.016560 5.125745 6.190778 3.986415 2.087559 26 C 4.702747 8.726386 12.394329 6.453838 7.753144 27 C 4.966852 8.027629 10.984763 4.782905 6.665007 28 C 6.077123 9.994895 13.481795 7.370036 8.774379 29 C 6.285556 9.388565 12.192014 5.954229 7.825598 30 C 6.759503 10.295001 13.392455 7.158045 8.809003 31 C 8.184048 11.681365 14.639030 8.382277 10.049078 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241525 3.883432 7.410397 2.565955 2.075254 34 H 3.293384 2.292776 6.379762 3.357273 2.058590 35 H 4.400748 4.958511 6.931712 2.533495 5.181169 36 H 4.822400 3.917750 5.456418 3.125723 5.120323 37 H 3.893456 4.631581 7.088363 3.855030 5.911125 38 H 5.145132 4.566479 6.340601 0.976647 2.465590 39 H 6.426996 4.495223 4.501521 2.331793 3.832823 40 H 6.972942 2.577325 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762146 5.369098 42 H 5.780835 3.093392 5.749187 4.832938 2.128631 43 H 2.449392 6.824941 11.106637 6.073495 6.613409 44 H 7.958235 6.126443 6.627513 4.578579 3.128744 45 H 4.435289 8.713682 12.651299 6.959294 8.009144 46 H 4.893373 7.393373 10.047602 3.846738 5.986994 47 H 6.780742 10.862260 14.484370 8.413374 9.692577 48 H 7.109462 9.856520 12.292800 6.111106 8.123771 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709154 12.825192 0.000000 10 C 3.191224 2.945104 4.383108 10.308140 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385330 1.549793 13 C 4.631443 3.311419 4.125869 11.733497 1.531781 14 C 3.005305 5.365020 6.865247 10.069491 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501122 4.152306 4.297946 12.858979 2.570162 17 C 5.440811 3.592124 4.418184 12.085073 2.544934 18 C 1.375826 5.982593 7.793717 6.859203 4.382408 19 C 6.832237 5.042151 4.744888 14.146692 3.860733 20 C 6.783160 4.579373 4.853454 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360962 3.507294 22 C 2.314959 6.420919 7.943111 7.768014 4.753074 23 C 7.360827 5.196045 4.986841 14.384303 4.326838 24 C 2.448988 6.709375 8.678399 5.391740 5.484819 25 C 6.430957 1.323532 1.353616 11.833107 4.039379 26 C 3.734774 7.909854 9.799238 4.832232 6.781731 27 C 2.828014 6.495888 8.632061 4.832473 5.530529 28 C 4.870194 8.771867 10.743077 3.509821 7.876737 29 C 4.212124 7.516024 9.685896 3.509863 6.824113 30 C 5.063493 8.598346 10.693806 2.592090 7.897768 31 C 6.457886 9.733004 11.845833 1.163537 9.214004 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418634 2.165580 34 H 4.022867 3.298845 3.917526 11.048545 2.202772 35 H 2.764392 5.292331 7.051431 9.268780 2.819095 36 H 4.039516 5.460200 6.747548 11.021586 2.763156 37 H 3.252136 6.374534 7.830170 10.137770 3.497060 38 H 3.752384 1.945245 4.033687 9.615349 1.929747 39 H 5.199069 3.496013 4.751682 11.357903 2.709196 40 H 7.576659 5.867243 5.274364 15.005370 4.724257 41 H 7.518834 5.168706 5.456825 13.820764 4.711593 42 H 6.403146 3.227062 2.154185 12.973332 3.908269 43 H 3.358842 7.255799 8.682583 7.738168 5.766172 44 H 7.142388 2.102567 2.149676 12.020210 4.873404 45 H 4.093873 8.330740 10.071728 5.636194 7.082061 46 H 2.452306 5.728280 7.917494 5.653417 4.738601 47 H 5.836972 9.733151 11.646004 3.491064 8.862106 48 H 4.845918 7.644753 9.863924 3.491080 7.148806 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404084 5.861206 4.277687 2.217227 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740727 4.792097 2.440267 4.674962 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401064 22 C 3.912915 4.503772 6.154460 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527733 6.982609 5.318038 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153971 6.680256 8.288278 6.583096 4.722119 27 C 5.200663 5.763234 6.971324 5.365758 4.115778 28 C 7.344229 7.807071 9.382635 7.655746 5.970269 29 C 6.562274 7.035390 8.236763 6.632461 5.501296 30 C 7.522330 7.964595 9.362873 7.679864 6.298507 31 C 8.895493 9.287324 10.656646 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076979 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636361 6.479507 41 H 5.623912 5.704604 3.426535 5.379794 7.007019 42 H 4.969449 2.862397 3.711556 6.238412 5.568325 43 H 4.949659 5.364121 7.153276 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339657 6.867073 8.570001 6.883423 4.849158 46 H 4.546961 5.148530 6.111441 4.615923 3.709008 47 H 8.285561 8.718953 10.374753 8.627728 6.868257 48 H 7.027565 7.463044 8.476441 6.967854 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840394 4.147332 4.709932 22 C 6.648541 7.243174 1.373374 8.011386 8.523862 23 C 2.370383 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602940 4.080654 7.279564 5.198217 4.728673 26 C 9.106645 9.076554 2.508199 10.473413 10.449416 27 C 8.053496 7.460824 2.478564 9.350569 8.835532 28 C 10.293001 10.057124 3.777476 11.649523 11.440026 29 C 9.369790 8.619522 3.758545 10.646598 9.979895 30 C 10.414188 9.856197 4.267154 11.731561 11.230806 31 C 11.753779 11.065042 5.695681 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468693 3.612841 5.446799 5.718615 34 H 2.909150 4.161200 4.713759 4.189097 5.155994 35 H 4.550843 3.809543 4.075212 5.572532 4.968495 36 H 3.362121 2.986568 5.339830 4.148941 3.837232 37 H 4.552750 4.616870 4.323530 5.521847 5.572832 38 H 3.982394 2.866162 4.858446 5.029614 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348074 4.591103 7.109976 3.980716 5.090012 43 H 7.567349 8.279024 2.219692 8.921955 9.548455 44 H 5.483705 4.605620 7.994933 5.958421 5.139997 45 H 9.245800 9.484213 2.740927 10.618041 10.833722 46 H 7.274671 6.488068 2.666037 8.525541 7.850911 47 H 11.234352 11.094287 4.655296 12.600705 12.476567 48 H 9.697092 8.688953 4.628185 10.915321 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854045 0.000000 23 C 4.711894 8.835109 0.000000 24 C 7.860304 2.536345 9.745382 0.000000 25 C 2.089828 7.649757 5.229723 8.000330 0.000000 26 C 8.956457 3.029915 11.059126 1.403617 9.169608 27 C 7.983337 3.768202 9.669932 1.403621 7.768685 28 C 10.003513 4.411547 12.148265 2.425143 10.004840 29 C 9.139208 4.951285 10.892462 2.426007 8.733175 30 C 10.088737 5.212543 12.075890 2.799651 9.809010 31 C 11.324091 6.617393 13.335236 4.228204 10.894884 32 H 4.797869 4.233764 4.857157 5.688929 5.924619 33 H 3.247277 3.775297 6.101354 4.631385 3.889952 34 H 2.645771 4.497629 5.139726 5.981854 4.132603 35 H 6.304826 4.871556 5.719313 4.864150 6.452135 36 H 5.961843 5.803183 4.322923 6.375286 6.415502 37 H 6.876194 4.697752 5.948900 5.370388 7.496883 38 H 3.671093 5.579698 5.075965 5.536583 3.129197 39 H 4.554381 7.206549 3.375023 7.310000 4.103267 40 H 4.637724 8.530780 2.164090 9.965472 5.932831 41 H 5.519940 9.390085 2.146725 9.746124 5.204038 42 H 1.080769 6.922602 4.803420 8.247885 3.149725 43 H 7.584454 1.081201 9.808002 2.945853 8.443428 44 H 3.135173 8.478635 5.778305 8.578907 1.081216 45 H 9.135401 2.738612 11.322609 2.164559 9.573039 46 H 7.325334 4.029020 8.748700 2.148149 7.001475 47 H 10.886355 5.076618 13.148523 3.409852 10.947144 48 H 9.441558 5.892849 11.027416 3.411072 8.806695 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451547 1.428553 32 H 6.810327 6.134411 8.076453 7.512773 8.386296 33 H 5.731884 4.911318 6.825825 6.150572 7.008394 34 H 7.024866 6.428277 8.244704 7.741150 8.563302 35 H 6.187830 4.660815 7.125699 5.841454 6.979790 36 H 7.661158 6.340346 8.715534 7.574383 8.680369 37 H 6.510405 5.573752 7.606924 6.818019 7.743764 38 H 6.874893 5.163959 7.722054 6.239983 7.448559 39 H 8.704082 6.881622 9.575452 7.946373 9.241525 40 H 11.150001 10.190685 12.375509 11.514758 12.545685 41 H 11.133076 9.363960 12.047909 10.426414 11.729341 42 H 9.279384 8.531295 10.408368 9.745110 10.622659 43 H 2.927557 4.311157 4.259439 5.312249 5.292626 44 H 9.750859 8.196907 10.477805 9.042910 10.156011 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323271 3.300971 0.000000 34 H 9.926253 2.578027 1.778471 0.000000 35 H 8.219044 3.061663 4.289575 4.727717 0.000000 36 H 9.955278 2.501188 4.743113 4.520030 1.775663 37 H 9.049623 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310387 4.507693 4.621277 3.491036 40 H 13.895334 4.521078 6.125988 4.662506 6.452583 41 H 12.859454 5.808583 6.569947 6.159441 5.525953 42 H 11.905834 4.726939 3.641033 2.544233 6.711963 43 H 6.626649 5.172323 4.590767 5.263118 5.934275 44 H 11.147562 6.857713 4.779915 5.184219 7.047457 45 H 4.583082 6.842654 5.943495 7.047740 6.647682 46 H 4.597640 5.563051 4.413188 5.916054 3.817462 47 H 2.673705 8.957238 7.720707 9.090622 8.141825 48 H 2.673388 8.041601 6.637263 8.267327 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133984 4.672331 2.394605 0.000000 40 H 4.961067 6.180687 6.006823 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195805 7.016111 4.496698 5.224840 4.234372 43 H 6.849192 5.674894 6.556673 8.261247 9.376087 44 H 7.091686 8.242646 3.647940 4.459924 6.724304 45 H 7.970177 6.712394 7.409571 9.223241 11.207156 46 H 5.513667 4.974346 4.243060 5.854100 9.416332 47 H 9.700446 8.515563 8.757572 10.637840 13.290387 48 H 7.821873 7.237571 6.324933 7.910481 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432978 7.587222 0.000000 44 H 5.409182 4.166874 9.274828 0.000000 45 H 11.589704 9.337836 2.281214 10.236654 0.000000 46 H 8.334683 7.935914 4.777602 7.401181 4.298879 47 H 13.105063 11.246623 4.716155 11.429268 2.459446 48 H 10.351903 10.136543 6.332093 8.996112 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700524298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157938897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001271 -0.000001714 -0.000001374 2 9 0.000000837 -0.000001222 0.000001061 3 9 -0.000000684 0.000000879 0.000002676 4 8 -0.000000504 0.000000750 0.000000565 5 7 0.000000190 -0.000000450 0.000002438 6 7 0.000000122 -0.000000176 -0.000001434 7 7 -0.000000124 0.000000244 0.000002583 8 7 0.000000264 -0.000000602 0.000004196 9 7 -0.000000809 0.000001219 -0.000003413 10 6 -0.000000066 0.000000059 0.000000578 11 6 0.000000194 -0.000000307 -0.000000698 12 6 0.000000576 -0.000000801 0.000001197 13 6 -0.000000191 0.000000249 0.000001170 14 6 -0.000000403 0.000000581 -0.000001228 15 6 0.000000432 -0.000000590 -0.000001102 16 6 0.000000181 -0.000000359 0.000001298 17 6 -0.000000785 0.000001130 0.000001477 18 6 0.000000565 -0.000000686 -0.000001845 19 6 0.000000076 -0.000000175 0.000001813 20 6 -0.000001030 0.000001334 0.000002003 21 6 0.000000549 -0.000000913 0.000003172 22 6 0.000001088 -0.000001581 -0.000001868 23 6 -0.000000468 0.000000664 0.000002297 24 6 0.000000278 -0.000000279 -0.000002208 25 6 -0.000000141 0.000000232 0.000003648 26 6 0.000000619 -0.000000751 -0.000002809 27 6 -0.000000327 0.000000599 -0.000001938 28 6 0.000000318 -0.000000306 -0.000003341 29 6 -0.000000443 0.000000978 -0.000002106 30 6 -0.000000239 0.000000524 -0.000002896 31 6 -0.000000898 0.000000814 -0.000002985 32 1 0.000000546 -0.000000737 -0.000000552 33 1 0.000000574 -0.000000803 0.000000885 34 1 0.000000932 -0.000001348 0.000001116 35 1 -0.000000740 0.000001077 -0.000001313 36 1 -0.000000576 0.000000838 -0.000000886 37 1 -0.000000220 0.000000356 -0.000002091 38 1 -0.000000626 0.000000817 0.000001303 39 1 -0.000001173 0.000001619 0.000001340 40 1 0.000000478 -0.000000685 0.000001999 41 1 -0.000001462 0.000002006 0.000002273 42 1 0.000001055 -0.000001489 0.000003030 43 1 0.000001551 -0.000002117 -0.000002221 44 1 -0.000000601 0.000000746 0.000004228 45 1 0.000001078 -0.000001452 -0.000003043 46 1 -0.000000666 0.000000949 -0.000001459 47 1 0.000000572 -0.000000758 -0.000003573 48 1 -0.000001167 0.000001638 -0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001464 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 0.000000040 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= -3.27D-11 DEPred=-2.64D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00230 0.00339 0.00372 0.00653 Eigenvalues --- 0.00684 0.01023 0.01251 0.01492 0.01541 Eigenvalues --- 0.01826 0.01911 0.01929 0.02052 0.02063 Eigenvalues --- 0.02123 0.02131 0.02164 0.02175 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02232 Eigenvalues --- 0.02245 0.02256 0.02269 0.02281 0.02466 Eigenvalues --- 0.02495 0.02512 0.02746 0.03112 0.04066 Eigenvalues --- 0.04900 0.05143 0.05435 0.05628 0.05665 Eigenvalues --- 0.05682 0.05960 0.06274 0.06706 0.06982 Eigenvalues --- 0.07863 0.08500 0.08841 0.09216 0.12580 Eigenvalues --- 0.14151 0.14767 0.15621 0.15973 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16013 0.16023 Eigenvalues --- 0.16067 0.16113 0.16206 0.16396 0.17300 Eigenvalues --- 0.17910 0.20394 0.20950 0.21837 0.22031 Eigenvalues --- 0.22517 0.22765 0.23166 0.23992 0.24243 Eigenvalues --- 0.24522 0.24736 0.24971 0.25004 0.25241 Eigenvalues --- 0.25414 0.25857 0.26201 0.26531 0.27499 Eigenvalues --- 0.28172 0.28709 0.30908 0.32113 0.32325 Eigenvalues --- 0.33185 0.33755 0.34274 0.34454 0.34458 Eigenvalues --- 0.34574 0.34746 0.34913 0.35292 0.35341 Eigenvalues --- 0.35375 0.35406 0.35465 0.35551 0.35589 Eigenvalues --- 0.35677 0.35913 0.35974 0.36198 0.36374 Eigenvalues --- 0.37782 0.41068 0.41881 0.42343 0.42419 Eigenvalues --- 0.43534 0.44692 0.45240 0.45781 0.46089 Eigenvalues --- 0.46583 0.46842 0.47294 0.47487 0.47777 Eigenvalues --- 0.49193 0.49339 0.49771 0.50343 0.52434 Eigenvalues --- 0.53291 0.53929 0.55505 0.56639 0.61421 Eigenvalues --- 0.63289 0.67273 1.26403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.69127233D-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= 1.17044909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 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1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 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-0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.399685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632800 2.627174 2 9 0 -3.562660 -1.018504 1.751305 3 9 0 -6.953590 -0.906302 -1.480993 4 8 0 -0.769909 0.275799 -1.203415 5 7 0 -2.139044 1.986199 0.764134 6 7 0 1.556391 -1.068328 0.257608 7 7 0 -1.855453 2.696743 -0.349180 8 7 0 -3.726660 3.486155 0.631573 9 7 0 8.613804 0.927566 -1.746034 10 6 0 -1.497874 -0.216076 -0.101654 11 6 0 -0.873041 -1.582430 0.305178 12 6 0 -1.382065 0.793757 1.068254 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802260 -2.536145 -0.888739 15 6 0 0.489374 -1.405803 0.914329 16 6 0 -3.934346 -0.803638 0.467652 17 6 0 -3.417771 -0.208018 -1.772168 18 6 0 2.655991 -0.964100 1.077921 19 6 0 -5.274482 -0.974177 0.158679 20 6 0 -4.752312 -0.367962 -2.134251 21 6 0 -3.261202 2.458878 1.325369 22 6 0 2.411948 -1.233494 2.402317 23 6 0 -5.660318 -0.748651 -1.156142 24 6 0 3.943142 -0.572106 0.491544 25 6 0 -2.836337 3.584687 -0.383264 26 6 0 5.139644 -0.644973 1.221759 27 6 0 3.983047 -0.109388 -0.833013 28 6 0 6.342573 -0.258812 0.652478 29 6 0 5.180589 0.277933 -1.414150 30 6 0 6.368001 0.206176 -0.671375 31 6 0 7.605745 0.603591 -1.263671 32 1 0 -1.530978 -2.008814 1.069286 33 1 0 -0.331590 1.063818 1.198881 34 1 0 -1.765736 0.383483 2.000960 35 1 0 -0.133829 -2.135157 -1.652073 36 1 0 -1.794019 -2.674802 -1.327214 37 1 0 -0.424415 -3.511152 -0.570253 38 1 0 -0.985534 1.225432 -1.277871 39 1 0 -2.686373 0.083501 -2.517739 40 1 0 -5.988707 -1.269871 0.918412 41 1 0 -5.088739 -0.202501 -3.151999 42 1 0 -3.687331 2.036003 2.224063 43 1 0 3.095249 -1.209129 3.239875 44 1 0 -2.900777 4.328129 -1.165676 45 1 0 5.137257 -1.017280 2.241180 46 1 0 3.057615 -0.056101 -1.396345 47 1 0 7.264185 -0.319515 1.222272 48 1 0 5.204267 0.637647 -2.437870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545606 4.266737 6.301771 0.000000 5 N 4.998341 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821093 7 N 5.869757 4.596700 6.344599 2.787309 1.350838 8 N 7.094582 4.644637 5.845485 4.734547 2.188142 9 N 9.345222 12.817365 15.677279 9.421959 11.092582 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593731 2.916478 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110094 6.391088 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983022 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255240 9.944618 4.298679 5.638713 19 C 6.554761 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884020 3.516317 5.730082 4.167387 1.340764 22 C 1.712524 6.013816 10.143986 5.040188 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623866 11.078870 5.079832 6.603955 25 C 7.016556 5.125748 6.190780 3.986415 2.087559 26 C 4.702747 8.726399 12.394332 6.453845 7.753179 27 C 4.966851 8.027633 10.984761 4.782903 6.665010 28 C 6.077123 9.994908 13.481798 7.370044 8.774415 29 C 6.285555 9.388571 12.192013 5.954230 7.825607 30 C 6.759503 10.295011 13.392456 7.158050 8.809028 31 C 8.184047 11.681376 14.639031 8.382283 10.049105 32 H 2.797425 2.360846 6.092961 3.311170 4.052529 33 H 3.241518 3.883433 7.410397 2.565955 2.075255 34 H 3.293383 2.292778 6.379762 3.357273 2.058590 35 H 4.400751 4.958506 6.931702 2.533496 5.181169 36 H 4.822402 3.917741 5.456410 3.125728 5.120323 37 H 3.893460 4.631577 7.088358 3.855031 5.911126 38 H 5.145125 4.566480 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832821 40 H 6.972946 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780836 3.093389 5.749178 4.832936 2.128630 43 H 2.449392 6.824949 11.106641 6.073490 6.613413 44 H 7.958230 6.126447 6.627517 4.578580 3.128744 45 H 4.435290 8.713697 12.651302 6.959303 8.009188 46 H 4.893372 7.393373 10.047598 3.846729 5.986979 47 H 6.780743 10.862276 14.484374 8.413384 9.692622 48 H 7.109460 9.856522 12.292798 6.111105 8.123770 6 7 8 9 10 6 N 0.000000 7 N 5.117092 0.000000 8 N 6.985255 2.255318 0.000000 9 N 7.602977 10.709180 12.825227 0.000000 10 C 3.191228 2.945106 4.383106 10.308149 0.000000 11 C 2.483688 4.438991 5.825824 10.025357 1.556551 12 C 3.571978 2.419622 3.596779 10.385351 1.549793 13 C 4.631445 3.311422 4.125866 11.733503 1.531781 14 C 3.005301 5.365022 6.865243 10.069484 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501124 4.152310 4.297945 12.858987 2.570162 17 C 5.440810 3.592126 4.418178 12.085075 2.544934 18 C 1.375826 5.982602 7.793730 6.859202 4.382412 19 C 6.832238 5.042155 4.744886 14.146697 3.860733 20 C 6.783159 4.579376 4.853448 13.434365 3.840038 21 C 6.065517 2.199277 1.324123 12.360995 3.507292 22 C 2.314959 6.420920 7.943119 7.768012 4.753075 23 C 7.360827 5.196049 4.986837 14.384306 4.326838 24 C 2.448988 6.709390 8.678419 5.391739 5.484825 25 C 6.430965 1.323532 1.353616 11.833138 4.039379 26 C 3.734772 7.909887 9.799280 4.832232 6.781742 27 C 2.828017 6.495888 8.632063 4.832472 5.530530 28 C 4.870193 8.771902 10.743122 3.509821 7.876747 29 C 4.212126 7.516030 9.685905 3.509862 6.824116 30 C 5.063493 8.598368 10.693835 2.592089 7.897776 31 C 6.457886 9.733029 11.845865 1.163537 9.214012 32 H 3.327939 4.925403 5.933574 10.930002 2.141519 33 H 2.999418 2.717554 4.209044 9.418660 2.165580 34 H 4.022879 3.298845 3.917527 11.048567 2.202772 35 H 2.764390 5.292332 7.051427 9.268775 2.819094 36 H 4.039513 5.460204 6.747543 11.021581 2.763157 37 H 3.252128 6.374536 7.830167 10.137755 3.497060 38 H 3.752388 1.945247 4.033685 9.615362 1.929747 39 H 5.199068 3.496014 4.751675 11.357903 2.709196 40 H 7.576660 5.867248 5.274364 15.005377 4.724256 41 H 7.518832 5.168709 5.456818 13.820763 4.711593 42 H 6.403158 3.227062 2.154185 12.973366 3.908265 43 H 3.358842 7.255798 8.682590 7.738165 5.766173 44 H 7.142396 2.102567 2.149676 12.020242 4.873405 45 H 4.093869 8.330782 10.071781 5.636194 7.082073 46 H 2.452312 5.728259 7.917475 5.653417 4.738596 47 H 5.836970 9.733195 11.646061 3.491064 8.862120 48 H 4.845921 7.644747 9.863921 3.491079 7.148807 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827707 4.486805 17 C 3.560903 3.635333 1.395886 3.611305 4.890577 18 C 3.665178 4.404095 5.861209 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851556 5.829180 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803777 2.523864 3.402078 5.991571 5.401068 22 C 3.912915 4.503778 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183374 6.522071 24 C 4.924542 5.527749 6.982613 5.318033 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135885 26 C 6.153968 6.680284 8.288285 6.583081 4.722117 27 C 5.200666 5.763238 6.971325 5.365764 4.115780 28 C 7.344227 7.807100 9.382643 7.655732 5.970267 29 C 6.562277 7.035399 8.236765 6.632464 5.501298 30 C 7.522330 7.964615 9.362878 7.679858 6.298507 31 C 8.895492 9.287344 10.656652 8.982932 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076984 35 H 2.163972 4.187698 3.522244 1.090996 2.739846 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711549 6.238406 5.568329 43 H 4.949659 5.364125 7.153278 5.830695 3.498204 44 H 6.419488 4.448451 4.798542 7.183225 6.978361 45 H 6.339651 6.867108 8.570009 6.883400 4.849154 46 H 4.546968 5.148521 6.111437 4.615942 3.709012 47 H 8.285558 8.718988 10.374762 8.627709 6.868255 48 H 7.027569 7.463046 8.476441 6.967865 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090426 6.840408 4.147328 4.709926 22 C 6.648545 7.243174 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709735 1.467738 9.232392 9.085561 25 C 4.602942 4.080652 7.279574 5.198220 4.728673 26 C 9.106654 9.076557 2.508199 10.473421 10.449418 27 C 8.053498 7.460821 2.478564 9.350570 8.835530 28 C 10.293010 10.057127 3.777475 11.649530 11.440029 29 C 9.369793 8.619521 3.758545 10.646600 9.979893 30 C 10.414195 9.856198 4.267154 11.731566 11.230806 31 C 11.753785 11.065044 5.695680 13.054221 12.426722 32 H 2.755102 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612855 5.446800 5.718614 34 H 2.909150 4.161200 4.713773 4.189097 5.155994 35 H 4.550836 3.809536 4.075210 5.572523 4.968487 36 H 3.362112 2.986567 5.339828 4.148931 3.837229 37 H 4.552746 4.616870 4.323523 5.521842 5.572830 38 H 3.982395 2.866162 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414801 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348067 4.591095 7.109992 3.980709 5.090003 43 H 7.567354 8.279024 2.219692 8.921960 9.548456 44 H 5.483708 4.605620 7.994941 5.958426 5.139998 45 H 9.245811 9.484217 2.740926 10.618049 10.833724 46 H 7.274669 6.488062 2.666037 8.525538 7.850906 47 H 11.234364 11.094292 4.655296 12.600714 12.476571 48 H 9.697093 8.688950 4.628185 10.915321 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711889 8.835112 0.000000 24 C 7.860325 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229725 8.000347 0.000000 26 C 8.956497 3.029917 11.059130 1.403617 9.169645 27 C 7.983342 3.768200 9.669931 1.403621 7.768685 28 C 10.003555 4.411548 12.148269 2.425143 10.004880 29 C 9.139219 4.951283 10.892462 2.426007 8.733181 30 C 10.088766 5.212541 12.075892 2.799651 9.809036 31 C 11.324122 6.617392 13.335238 4.228203 10.894913 32 H 4.797867 4.233764 4.857159 5.688928 5.924619 33 H 3.247278 3.775302 6.101354 4.631405 3.889951 34 H 2.645771 4.497638 5.139726 5.981871 4.132604 35 H 6.304822 4.871557 5.719303 4.864146 6.452134 36 H 5.961837 5.803183 4.322915 6.375283 6.415502 37 H 6.876191 4.697750 5.948896 5.370378 7.496884 38 H 3.671091 5.579695 5.075966 5.536590 3.129197 39 H 4.554374 7.206547 3.375023 7.309999 4.103264 40 H 4.637722 8.530786 2.164090 9.965476 5.932834 41 H 5.519933 9.390085 2.146725 9.746122 5.204037 42 H 1.080769 6.922614 4.803411 8.247907 3.149725 43 H 7.584463 1.081201 9.808005 2.945851 8.443430 44 H 3.135173 8.478637 5.778309 8.578923 1.081216 45 H 9.135452 2.738616 11.322614 2.164559 9.573087 46 H 7.325318 4.029016 8.748696 2.148149 7.001453 47 H 10.886408 5.076620 13.148529 3.409852 10.947196 48 H 9.441558 5.892846 11.027414 3.411071 8.806689 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134414 8.076450 7.512775 8.386295 33 H 5.731919 4.911323 6.825859 6.150583 7.008418 34 H 7.024895 6.428284 8.244733 7.741160 8.563322 35 H 6.187817 4.660823 7.125687 5.841460 6.979785 36 H 7.661145 6.340353 8.715521 7.574389 8.680364 37 H 6.510379 5.573757 7.606899 6.818020 7.743750 38 H 6.874909 5.163956 7.722071 6.239984 7.448570 39 H 8.704083 6.881618 9.575454 7.946371 9.241526 40 H 11.150009 10.190686 12.375517 11.514761 12.545691 41 H 11.133075 9.363956 12.047909 10.426411 11.729340 42 H 9.279425 8.531302 10.408411 9.745122 10.622689 43 H 2.927561 4.311152 4.259441 5.312244 5.292624 44 H 9.750896 8.196905 10.477845 9.042915 10.156036 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323296 3.300968 0.000000 34 H 9.926274 2.578025 1.778471 0.000000 35 H 8.219039 3.061663 4.289579 4.727718 0.000000 36 H 9.955273 2.501188 4.743115 4.520027 1.775663 37 H 9.049608 2.483866 4.905997 4.855766 1.774300 38 H 8.613766 4.033237 2.566723 3.473949 3.486974 39 H 10.381275 4.310391 4.507693 4.621277 3.491031 40 H 13.895340 4.521078 6.125989 4.662507 6.452574 41 H 12.859452 5.808587 6.569946 6.159441 5.525945 42 H 11.905866 4.726935 3.641035 2.544233 6.711958 43 H 6.626646 5.172323 4.590770 5.263127 5.934276 44 H 11.147591 6.857714 4.779914 5.184219 7.047456 45 H 4.583081 6.842647 5.943537 7.047776 6.647662 46 H 4.597639 5.563057 4.413177 5.916048 3.817484 47 H 2.673705 8.957233 7.720749 9.090657 8.141808 48 H 2.673388 8.041606 6.637266 8.267331 6.066398 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133989 4.672333 2.394605 0.000000 40 H 4.961056 6.180680 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195795 7.016106 4.496696 5.224832 4.234366 43 H 6.849193 5.674894 6.556669 8.261245 9.376094 44 H 7.091689 8.242647 3.647941 4.459922 6.724309 45 H 7.970156 6.712357 7.409592 9.223243 11.207166 46 H 5.513685 4.974368 4.243044 5.854094 9.416330 47 H 9.700429 8.515531 8.757594 10.637844 13.290397 48 H 7.821885 7.237582 6.324929 7.910478 11.840014 41 42 43 44 45 41 H 0.000000 42 H 5.989732 0.000000 43 H 10.432977 7.587236 0.000000 44 H 5.409183 4.166874 9.274828 0.000000 45 H 11.589704 9.337889 2.281226 10.236701 0.000000 46 H 8.334677 7.935902 4.777595 7.401156 4.298879 47 H 13.105063 11.246678 4.716159 11.429320 2.459446 48 H 10.351899 10.136545 6.332087 8.996103 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695961651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153376120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001213 -0.000001764 -0.000001440 2 9 0.000000845 -0.000001195 0.000001011 3 9 -0.000000651 0.000000885 0.000002713 4 8 -0.000000599 0.000000796 0.000000612 5 7 0.000000572 -0.000000620 0.000002116 6 7 0.000000039 -0.000000181 -0.000001291 7 7 -0.000000268 0.000000180 0.000002752 8 7 0.000000220 -0.000000319 0.000003957 9 7 -0.000000777 0.000001258 -0.000003425 10 6 0.000000011 0.000000009 0.000000586 11 6 0.000000164 -0.000000100 -0.000000519 12 6 0.000000480 -0.000000710 0.000001203 13 6 -0.000000200 0.000000294 0.000001085 14 6 -0.000000351 0.000000530 -0.000001306 15 6 0.000000572 -0.000000610 -0.000001216 16 6 0.000000304 -0.000000388 0.000001454 17 6 -0.000000881 0.000001107 0.000001472 18 6 0.000000457 -0.000000707 -0.000001937 19 6 0.000000090 -0.000000189 0.000001922 20 6 -0.000000943 0.000001337 0.000002037 21 6 0.000000601 -0.000000894 0.000003207 22 6 0.000001230 -0.000001561 -0.000001913 23 6 -0.000000587 0.000000718 0.000002014 24 6 0.000000271 -0.000000313 -0.000002162 25 6 -0.000000190 0.000000092 0.000003805 26 6 0.000000617 -0.000000754 -0.000002810 27 6 -0.000000417 0.000000586 -0.000001963 28 6 0.000000297 -0.000000394 -0.000003038 29 6 -0.000000697 0.000000953 -0.000002238 30 6 -0.000000226 0.000000530 -0.000002850 31 6 -0.000000643 0.000000866 -0.000003107 32 1 0.000000523 -0.000000737 -0.000000588 33 1 0.000000530 -0.000000805 0.000000885 34 1 0.000000930 -0.000001363 0.000001111 35 1 -0.000000747 0.000001062 -0.000001307 36 1 -0.000000585 0.000000835 -0.000000891 37 1 -0.000000219 0.000000360 -0.000002082 38 1 -0.000000579 0.000000807 0.000001284 39 1 -0.000001173 0.000001603 0.000001359 40 1 0.000000428 -0.000000691 0.000002015 41 1 -0.000001468 0.000001998 0.000002301 42 1 0.000000985 -0.000001550 0.000003188 43 1 0.000001555 -0.000002100 -0.000002191 44 1 -0.000000583 0.000000699 0.000004252 45 1 0.000001062 -0.000001407 -0.000003043 46 1 -0.000000633 0.000000922 -0.000001427 47 1 0.000000571 -0.000000721 -0.000003592 48 1 -0.000001144 0.000001646 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 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= -2.50D-11 DEPred=-5.40D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00242 0.00351 0.00388 0.00647 Eigenvalues --- 0.00683 0.01021 0.01243 0.01494 0.01544 Eigenvalues --- 0.01831 0.01910 0.01932 0.02053 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02177 0.02180 Eigenvalues --- 0.02185 0.02197 0.02205 0.02223 0.02234 Eigenvalues --- 0.02245 0.02256 0.02270 0.02279 0.02467 Eigenvalues --- 0.02496 0.02512 0.02750 0.03107 0.04061 Eigenvalues --- 0.04904 0.05139 0.05435 0.05628 0.05665 Eigenvalues --- 0.05683 0.05959 0.06270 0.06707 0.06997 Eigenvalues --- 0.07868 0.08548 0.08849 0.09223 0.12556 Eigenvalues --- 0.14106 0.14810 0.15629 0.15973 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16025 Eigenvalues --- 0.16065 0.16111 0.16203 0.16392 0.17298 Eigenvalues --- 0.17904 0.20419 0.20921 0.21847 0.22072 Eigenvalues --- 0.22518 0.22791 0.23167 0.24005 0.24234 Eigenvalues --- 0.24531 0.24744 0.24972 0.25007 0.25236 Eigenvalues --- 0.25423 0.25870 0.26225 0.26562 0.27528 Eigenvalues --- 0.28187 0.28709 0.30931 0.32114 0.32367 Eigenvalues --- 0.33224 0.33750 0.34282 0.34454 0.34459 Eigenvalues --- 0.34573 0.34749 0.34916 0.35276 0.35340 Eigenvalues --- 0.35374 0.35401 0.35466 0.35552 0.35586 Eigenvalues --- 0.35702 0.35919 0.35989 0.36201 0.36376 Eigenvalues --- 0.37804 0.41113 0.41932 0.42355 0.42482 Eigenvalues --- 0.43555 0.44707 0.45232 0.45772 0.46022 Eigenvalues --- 0.46579 0.46835 0.47258 0.47482 0.47795 Eigenvalues --- 0.49268 0.49359 0.49798 0.50440 0.52489 Eigenvalues --- 0.53201 0.53916 0.55465 0.56666 0.61493 Eigenvalues --- 0.63275 0.67115 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.62369953D-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= 1.09883985D-03 Skip linear search -- no minimum in search direction. 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 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 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D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.327232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632807 2.627167 2 9 0 -3.562661 -1.018513 1.751299 3 9 0 -6.953588 -0.906288 -1.481001 4 8 0 -0.769907 0.275809 -1.203408 5 7 0 -2.139044 1.986193 0.764150 6 7 0 1.556392 -1.068332 0.257603 7 7 0 -1.855456 2.696744 -0.349160 8 7 0 -3.726663 3.486148 0.631598 9 7 0 8.613805 0.927557 -1.746040 10 6 0 -1.497873 -0.216074 -0.101652 11 6 0 -0.873041 -1.582431 0.305170 12 6 0 -1.382065 0.793750 1.068263 13 6 0 -2.971754 -0.418643 -0.466335 14 6 0 -0.802260 -2.536139 -0.888754 15 6 0 0.489374 -1.405808 0.914322 16 6 0 -3.934346 -0.803639 0.467648 17 6 0 -3.417769 -0.208004 -1.772168 18 6 0 2.655991 -0.964103 1.077918 19 6 0 -5.274482 -0.974175 0.158672 20 6 0 -4.752310 -0.367945 -2.134253 21 6 0 -3.261203 2.458868 1.325388 22 6 0 2.411946 -1.233498 2.402314 23 6 0 -5.660317 -0.748640 -1.156148 24 6 0 3.943142 -0.572108 0.491542 25 6 0 -2.836341 3.584686 -0.383239 26 6 0 5.139634 -0.644910 1.221779 27 6 0 3.983057 -0.109454 -0.833038 28 6 0 6.342564 -0.258751 0.652496 29 6 0 5.180600 0.277863 -1.414176 30 6 0 6.368002 0.206170 -0.671380 31 6 0 7.605746 0.603583 -1.263676 32 1 0 -1.530978 -2.008821 1.069274 33 1 0 -0.331590 1.063811 1.198892 34 1 0 -1.765736 0.383470 2.000966 35 1 0 -0.133828 -2.135145 -1.652085 36 1 0 -1.794018 -2.674792 -1.327230 37 1 0 -0.424415 -3.511148 -0.570274 38 1 0 -0.985533 1.225441 -1.277860 39 1 0 -2.686370 0.083519 -2.517737 40 1 0 -5.988708 -1.269873 0.918403 41 1 0 -5.088736 -0.202477 -3.152001 42 1 0 -3.687331 2.035987 2.224080 43 1 0 3.095245 -1.209136 3.239872 44 1 0 -2.900782 4.328132 -1.165648 45 1 0 5.137240 -1.017161 2.241220 46 1 0 3.057632 -0.056216 -1.396386 47 1 0 7.264168 -0.319403 1.222309 48 1 0 5.204285 0.637526 -2.437914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545600 4.266736 6.301771 0.000000 5 N 4.998333 3.468344 6.048718 2.944696 0.000000 6 N 2.562171 5.332758 8.687276 3.058257 4.821095 7 N 5.869749 4.596696 6.344593 2.787308 1.350838 8 N 7.094573 4.644631 5.845478 4.734546 2.188142 9 N 9.345223 12.817367 15.677276 9.421958 11.092589 10 C 3.815764 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105374 6.373432 2.395725 3.814251 12 C 3.593723 2.916476 6.358517 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826789 14 C 3.952749 4.110095 6.391089 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983020 4.293810 16 C 5.235030 1.353545 3.594940 3.737821 3.330793 17 C 6.233270 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255240 9.944617 4.298675 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354464 20 C 7.394406 4.115340 2.358427 4.140099 4.557616 21 C 5.884012 3.516313 5.730079 4.167387 1.340765 22 C 1.712524 6.013814 10.143985 5.040181 5.810465 23 C 7.505984 3.595309 1.342733 4.996783 4.854505 24 C 3.975731 7.623867 11.078869 5.079828 6.603955 25 C 7.016547 5.125743 6.190772 3.986413 2.087559 26 C 4.702747 8.726392 12.394328 6.453832 7.753147 27 C 4.966853 8.027643 10.984763 4.782915 6.665049 28 C 6.077123 9.994902 13.481794 7.370033 8.774390 29 C 6.285558 9.388580 12.192014 5.954239 7.825643 30 C 6.759504 10.295012 13.392453 7.158048 8.809033 31 C 8.184049 11.681377 14.639029 8.382281 10.049111 32 H 2.797427 2.360848 6.092962 3.311170 4.052528 33 H 3.241509 3.883432 7.410396 2.565953 2.075254 34 H 3.293375 2.292778 6.379763 3.357273 2.058590 35 H 4.400753 4.958507 6.931702 2.533497 5.181169 36 H 4.822405 3.917742 5.456411 3.125728 5.120322 37 H 3.893466 4.631578 7.088358 3.855031 5.911125 38 H 5.145120 4.566478 6.340601 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331794 3.832821 40 H 6.972946 2.577325 2.611575 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369096 42 H 5.780827 3.093386 5.749178 4.832935 2.128631 43 H 2.449391 6.824946 11.106638 6.073484 6.613404 44 H 7.958222 6.126441 6.627506 4.578578 3.128744 45 H 4.435289 8.713684 12.651298 6.959284 8.009131 46 H 4.893374 7.393390 10.047603 3.846757 5.987052 47 H 6.780742 10.862265 14.484368 8.413367 9.692579 48 H 7.109463 9.856537 12.292800 6.111123 8.123829 6 7 8 9 10 6 N 0.000000 7 N 5.117095 0.000000 8 N 6.985258 2.255318 0.000000 9 N 7.602976 10.709189 12.825237 0.000000 10 C 3.191229 2.945104 4.383105 10.308150 0.000000 11 C 2.483687 4.438989 5.825822 10.025355 1.556551 12 C 3.571981 2.419622 3.596779 10.385357 1.549793 13 C 4.631445 3.311418 4.125862 11.733503 1.531781 14 C 3.005300 5.365020 6.865241 10.069479 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501125 4.152305 4.297939 12.858987 2.570162 17 C 5.440810 3.592122 4.418174 12.085072 2.544934 18 C 1.375826 5.982599 7.793728 6.859203 4.382410 19 C 6.832239 5.042150 4.744879 14.146697 3.860733 20 C 6.783158 4.579372 4.853443 13.434362 3.840038 21 C 6.065519 2.199277 1.324123 12.361004 3.507291 22 C 2.314959 6.420913 7.943111 7.768015 4.753071 23 C 7.360828 5.196044 4.986831 14.384304 4.326838 24 C 2.448988 6.709390 8.678420 5.391740 5.484824 25 C 6.430968 1.323532 1.353616 11.833148 4.039376 26 C 3.734776 7.909854 9.799244 4.832232 6.781731 27 C 2.828012 6.495931 8.632109 4.832473 5.530542 28 C 4.870195 8.771875 10.743092 3.509821 7.876739 29 C 4.212122 7.516071 9.685949 3.509863 6.824126 30 C 5.063493 8.598374 10.693842 2.592089 7.897776 31 C 6.457885 9.733036 11.845874 1.163537 9.214012 32 H 3.327939 4.925402 5.933572 10.930002 2.141519 33 H 2.999422 2.717554 4.209045 9.418667 2.165580 34 H 4.022881 3.298845 3.917526 11.048573 2.202772 35 H 2.764388 5.292331 7.051426 9.268768 2.819095 36 H 4.039512 5.460201 6.747540 11.021574 2.763157 37 H 3.252126 6.374534 7.830165 10.137749 3.497060 38 H 3.752389 1.945246 4.033685 9.615364 1.929747 39 H 5.199067 3.496011 4.751674 11.357899 2.709197 40 H 7.576662 5.867243 5.274357 15.005377 4.724257 41 H 7.518831 5.168704 5.456813 13.820757 4.711593 42 H 6.403159 3.227062 2.154186 12.973374 3.908265 43 H 3.358843 7.255790 8.682581 7.738171 5.766168 44 H 7.142399 2.102566 2.149676 12.020253 4.873402 45 H 4.093877 8.330723 10.071716 5.636193 7.082056 46 H 2.452301 5.728342 7.917558 5.653417 4.738620 47 H 5.836974 9.733149 11.646009 3.491063 8.862106 48 H 4.845915 7.644816 9.863994 3.491080 7.148824 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905669 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827707 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890576 18 C 3.665179 4.404093 5.861207 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851557 5.829181 20 C 4.740727 4.792097 2.440266 4.674958 6.151928 21 C 4.803776 2.523864 3.402077 5.991571 5.401067 22 C 3.912915 4.503770 6.154458 4.781121 2.437231 23 C 5.074315 5.062649 2.795194 5.183375 6.522072 24 C 4.924541 5.527749 6.982612 5.318032 3.578032 25 C 5.570238 3.465702 4.006480 6.469739 6.135884 26 C 6.153973 6.680260 8.288278 6.583099 4.722120 27 C 5.200660 5.763268 6.971332 5.365739 4.115777 28 C 7.344230 7.807081 9.382636 7.655746 5.970270 29 C 6.562272 7.035426 8.236771 6.632441 5.501295 30 C 7.522330 7.964618 9.362877 7.679854 6.298507 31 C 8.895491 9.287349 10.656651 8.982927 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745432 1.088792 2.861021 4.219346 3.076984 35 H 2.163972 4.187698 3.522244 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703083 3.786090 3.728872 39 H 3.745979 3.881370 2.131164 3.614701 4.907390 40 H 5.161763 5.049966 3.426967 5.636354 6.479509 41 H 5.623912 5.704603 3.426535 5.379790 7.007017 42 H 4.969446 2.862397 3.711549 6.238405 5.568328 43 H 4.949659 5.364117 7.153274 5.830697 3.498204 44 H 6.419485 4.448450 4.798536 7.183221 6.978359 45 H 6.339661 6.867064 8.569998 6.883435 4.849161 46 H 4.546957 5.148577 6.111452 4.615893 3.709005 47 H 8.285563 8.718956 10.374752 8.627732 6.868258 48 H 7.027561 7.463089 8.476452 6.967828 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751684 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439883 4.090425 6.840406 4.147325 4.709925 22 C 6.648544 7.243170 1.373374 8.011389 8.523860 23 C 2.370383 2.387633 8.613852 1.388699 1.387839 24 C 7.880926 7.709733 1.467738 9.232392 9.085559 25 C 4.602935 4.080647 7.279571 5.198212 4.728666 26 C 9.106647 9.076550 2.508200 10.473416 10.449413 27 C 8.053505 7.460825 2.478564 9.350576 8.835532 28 C 10.293004 10.057121 3.777476 11.649525 11.440023 29 C 9.369799 8.619523 3.758545 10.646604 9.979894 30 C 10.414195 9.856196 4.267154 11.731565 11.230803 31 C 11.753786 11.065041 5.695681 13.054220 12.426718 32 H 2.755103 3.857035 4.315347 3.989174 4.830325 33 H 4.123340 4.468693 3.612853 5.446799 5.718614 34 H 2.909151 4.161201 4.713771 4.189098 5.155995 35 H 4.550837 3.809536 4.075211 5.572524 4.968487 36 H 3.362113 2.986567 5.339829 4.148932 3.837228 37 H 4.552747 4.616869 4.323525 5.521843 5.572830 38 H 3.982394 2.866161 4.858445 5.029614 4.178624 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857374 3.404493 1.084607 42 H 3.348066 4.591096 7.109990 3.980708 5.090004 43 H 7.567351 8.279020 2.219692 8.921958 9.548453 44 H 5.483701 4.605613 7.994939 5.958417 5.139989 45 H 9.245800 9.484208 2.740928 10.618042 10.833718 46 H 7.274683 6.488072 2.666036 8.525549 7.850912 47 H 11.234354 11.094282 4.655297 12.600706 12.476563 48 H 9.697104 8.688956 4.628185 10.915329 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854046 0.000000 23 C 4.711887 8.835110 0.000000 24 C 7.860325 2.536345 9.745383 0.000000 25 C 2.089828 7.649752 5.229717 8.000348 0.000000 26 C 8.956464 3.029915 11.059125 1.403617 9.169610 27 C 7.983382 3.768204 9.669935 1.403621 7.768731 28 C 10.003528 4.411547 12.148265 2.425144 10.004851 29 C 9.139257 4.951287 10.892464 2.426007 8.733226 30 C 10.088772 5.212544 12.075890 2.799651 9.809042 31 C 11.324130 6.617394 13.335236 4.228204 10.894922 32 H 4.797866 4.233765 4.857160 5.688929 5.924617 33 H 3.247279 3.775293 6.101354 4.631405 3.889952 34 H 2.645771 4.497632 5.139728 5.981871 4.132603 35 H 6.304822 4.871558 5.719304 4.864145 6.452132 36 H 5.961835 5.803185 4.322916 6.375282 6.415498 37 H 6.876190 4.697756 5.948897 5.370378 7.496881 38 H 3.671092 5.579688 5.075965 5.536588 3.129196 39 H 4.554375 7.206543 3.375023 7.309996 4.103260 40 H 4.637718 8.530786 2.164090 9.965477 5.932827 41 H 5.519932 9.390082 2.146725 9.746120 5.204030 42 H 1.080769 6.922606 4.803412 8.247907 3.149725 43 H 7.584454 1.081201 9.808003 2.945854 8.443422 44 H 3.135173 8.478629 5.778299 8.578924 1.081216 45 H 9.135391 2.738609 11.322608 2.164559 9.573023 46 H 7.325393 4.029022 8.748703 2.148149 7.001539 47 H 10.886361 5.076617 13.148522 3.409852 10.947144 48 H 9.441622 5.892851 11.027419 3.411072 8.806764 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810329 6.134409 8.076454 7.512771 8.386295 33 H 5.731889 4.911361 6.825836 6.150615 7.008423 34 H 7.024873 6.428310 8.244716 7.741184 8.563326 35 H 6.187835 4.660794 7.125700 5.841434 6.979780 36 H 7.661162 6.340330 8.715534 7.574366 8.680360 37 H 6.510408 5.573722 7.606921 6.817988 7.743746 38 H 6.874888 5.163981 7.722053 6.240006 7.448571 39 H 8.704076 6.881621 9.575446 7.946372 9.241522 40 H 11.150005 10.190693 12.375513 11.514766 12.545692 41 H 11.133070 9.363956 12.047903 10.426409 11.729335 42 H 9.279393 8.531339 10.408385 9.745158 10.622694 43 H 2.927555 4.311161 4.259439 5.312253 5.292629 44 H 9.750859 8.196953 10.477814 9.042962 10.156043 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323302 3.300969 0.000000 34 H 9.926279 2.578026 1.778471 0.000000 35 H 8.219033 3.061663 4.289580 4.727719 0.000000 36 H 9.955267 2.501188 4.743114 4.520028 1.775663 37 H 9.049602 2.483865 4.905997 4.855766 1.774300 38 H 8.613767 4.033237 2.566722 3.473950 3.486974 39 H 10.381271 4.310391 4.507692 4.621278 3.491031 40 H 13.895340 4.521080 6.125989 4.662508 6.452575 41 H 12.859447 5.808587 6.569946 6.159442 5.525945 42 H 11.905873 4.726934 3.641035 2.544232 6.711958 43 H 6.626652 5.172324 4.590761 5.263119 5.934278 44 H 11.147601 6.857711 4.779915 5.184219 7.047454 45 H 4.583081 6.842659 5.943483 7.047735 6.647697 46 H 4.597639 5.563047 4.413247 5.916097 3.817426 47 H 2.673705 8.957240 7.720711 9.090627 8.141830 48 H 2.673388 8.041598 6.637318 8.267369 6.066357 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133987 4.672332 2.394604 0.000000 40 H 4.961057 6.180682 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195795 7.016106 4.496697 5.224834 4.234364 43 H 6.849195 5.674899 6.556663 8.261241 9.376093 44 H 7.091683 8.242643 3.647939 4.459917 6.724300 45 H 7.970189 6.712412 7.409557 9.223234 11.207160 46 H 5.513640 4.974300 4.243098 5.854103 9.416341 47 H 9.700450 8.515568 8.757566 10.637833 13.290390 48 H 7.821848 7.237530 6.324968 7.910483 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432974 7.587226 0.000000 44 H 5.409173 4.166875 9.274820 0.000000 45 H 11.589699 9.337829 2.281207 10.236635 0.000000 46 H 8.334680 7.935970 4.777607 7.401246 4.298879 47 H 13.105056 11.246632 4.716154 11.429266 2.459445 48 H 10.351898 10.136603 6.332099 8.996185 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484790 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699418280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156832588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001202 -0.000001726 -0.000001455 2 9 0.000000770 -0.000001219 0.000000995 3 9 -0.000000814 0.000000860 0.000002647 4 8 -0.000000511 0.000000700 0.000000372 5 7 0.000000025 -0.000000458 0.000002563 6 7 0.000000291 -0.000000112 -0.000001390 7 7 -0.000000113 0.000000181 0.000002618 8 7 0.000000360 -0.000000510 0.000004114 9 7 -0.000000916 0.000001196 -0.000003368 10 6 -0.000000087 -0.000000056 0.000000765 11 6 0.000000187 -0.000000225 -0.000000744 12 6 0.000000646 -0.000000703 0.000001190 13 6 -0.000000216 0.000000254 0.000001006 14 6 -0.000000423 0.000000500 -0.000001200 15 6 0.000000403 -0.000000635 -0.000000934 16 6 0.000000176 -0.000000387 0.000001408 17 6 -0.000000731 0.000001121 0.000001539 18 6 0.000000495 -0.000000709 -0.000001868 19 6 0.000000053 -0.000000162 0.000001768 20 6 -0.000001124 0.000001309 0.000002014 21 6 0.000000796 -0.000001095 0.000003131 22 6 0.000001127 -0.000001585 -0.000001879 23 6 -0.000000236 0.000000706 0.000002371 24 6 0.000000233 -0.000000277 -0.000002238 25 6 -0.000000337 0.000000342 0.000003685 26 6 0.000000657 -0.000000759 -0.000002815 27 6 -0.000000374 0.000000615 -0.000001947 28 6 0.000000247 -0.000000402 -0.000003140 29 6 -0.000000621 0.000000969 -0.000002117 30 6 -0.000000364 0.000000500 -0.000002870 31 6 -0.000000482 0.000000947 -0.000003184 32 1 0.000000565 -0.000000719 -0.000000550 33 1 0.000000566 -0.000000786 0.000000908 34 1 0.000000908 -0.000001374 0.000001066 35 1 -0.000000719 0.000001108 -0.000001322 36 1 -0.000000579 0.000000834 -0.000000892 37 1 -0.000000222 0.000000362 -0.000002099 38 1 -0.000000621 0.000000857 0.000001334 39 1 -0.000001147 0.000001613 0.000001353 40 1 0.000000501 -0.000000681 0.000002010 41 1 -0.000001469 0.000002009 0.000002253 42 1 0.000001025 -0.000001430 0.000002999 43 1 0.000001576 -0.000002103 -0.000002252 44 1 -0.000000595 0.000000745 0.000004218 45 1 0.000001071 -0.000001480 -0.000003032 46 1 -0.000000630 0.000000962 -0.000001460 47 1 0.000000615 -0.000000764 -0.000003561 48 1 -0.000001163 0.000001665 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001465 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 0.000000049 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= 7.87D-11 DEPred=-9.33D-12 R=-8.43D+00 Trust test=-8.43D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00129 0.00247 0.00333 0.00375 0.00648 Eigenvalues --- 0.00683 0.01023 0.01241 0.01499 0.01542 Eigenvalues --- 0.01828 0.01908 0.01931 0.02053 0.02062 Eigenvalues --- 0.02123 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02184 0.02197 0.02205 0.02223 0.02233 Eigenvalues --- 0.02245 0.02256 0.02269 0.02279 0.02460 Eigenvalues --- 0.02501 0.02511 0.02751 0.03119 0.04057 Eigenvalues --- 0.04900 0.05128 0.05432 0.05627 0.05665 Eigenvalues --- 0.05683 0.05961 0.06274 0.06703 0.06990 Eigenvalues --- 0.07870 0.08507 0.08854 0.09220 0.12544 Eigenvalues --- 0.14076 0.14772 0.15536 0.15973 0.16000 Eigenvalues --- 0.16002 0.16006 0.16006 0.16012 0.16026 Eigenvalues --- 0.16056 0.16115 0.16202 0.16389 0.17294 Eigenvalues --- 0.17910 0.20410 0.20948 0.21852 0.22009 Eigenvalues --- 0.22517 0.22781 0.23135 0.23989 0.24202 Eigenvalues --- 0.24486 0.24777 0.24975 0.25008 0.25241 Eigenvalues --- 0.25412 0.25850 0.26200 0.26534 0.27481 Eigenvalues --- 0.28199 0.28709 0.30920 0.32063 0.32318 Eigenvalues --- 0.33190 0.33815 0.34269 0.34451 0.34454 Eigenvalues --- 0.34574 0.34751 0.34918 0.35277 0.35336 Eigenvalues --- 0.35368 0.35389 0.35462 0.35552 0.35575 Eigenvalues --- 0.35690 0.35911 0.35975 0.36210 0.36382 Eigenvalues --- 0.37742 0.41144 0.41924 0.42302 0.42362 Eigenvalues --- 0.43567 0.44638 0.45241 0.45674 0.45906 Eigenvalues --- 0.46573 0.46729 0.47241 0.47461 0.47777 Eigenvalues --- 0.48989 0.49334 0.49726 0.50380 0.52525 Eigenvalues --- 0.53181 0.53914 0.55422 0.56633 0.61384 Eigenvalues --- 0.63244 0.66992 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.11371560D-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: 0.35025 0.64975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 -0.00000 -0.00000 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0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.936645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632820 2.627168 2 9 0 -3.562658 -1.018503 1.751306 3 9 0 -6.953594 -0.906289 -1.480985 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139034 1.986195 0.764131 6 7 0 1.556388 -1.068333 0.257606 7 7 0 -1.855445 2.696737 -0.349184 8 7 0 -3.726641 3.486161 0.631578 9 7 0 8.613796 0.927589 -1.746027 10 6 0 -1.497873 -0.216081 -0.101657 11 6 0 -0.873043 -1.582436 0.305173 12 6 0 -1.382059 0.793751 1.068250 13 6 0 -2.971755 -0.418649 -0.466335 14 6 0 -0.802264 -2.536152 -0.888744 15 6 0 0.489372 -1.405813 0.914325 16 6 0 -3.934346 -0.803635 0.467654 17 6 0 -3.417774 -0.208017 -1.772168 18 6 0 2.655988 -0.964108 1.077919 19 6 0 -5.274483 -0.974170 0.158683 20 6 0 -4.752316 -0.367956 -2.134248 21 6 0 -3.261186 2.458882 1.325372 22 6 0 2.411946 -1.233510 2.402314 23 6 0 -5.660322 -0.748642 -1.156137 24 6 0 3.943139 -0.572107 0.491544 25 6 0 -2.836324 3.584686 -0.383264 26 6 0 5.139637 -0.644952 1.221767 27 6 0 3.983046 -0.109405 -0.833018 28 6 0 6.342565 -0.258785 0.652487 29 6 0 5.180587 0.277921 -1.414153 30 6 0 6.367995 0.206187 -0.671372 31 6 0 7.605738 0.603608 -1.263665 32 1 0 -1.530981 -2.008820 1.069280 33 1 0 -0.331582 1.063808 1.198876 34 1 0 -1.765730 0.383478 2.000956 35 1 0 -0.133831 -2.135164 -1.652078 36 1 0 -1.794023 -2.674805 -1.327220 37 1 0 -0.424422 -3.511160 -0.570258 38 1 0 -0.985531 1.225425 -1.277876 39 1 0 -2.686376 0.083499 -2.517740 40 1 0 -5.988708 -1.269861 0.918418 41 1 0 -5.088745 -0.202494 -3.151995 42 1 0 -3.687313 2.036010 2.224069 43 1 0 3.095247 -1.209149 3.239872 44 1 0 -2.900763 4.328128 -1.165677 45 1 0 5.137248 -1.017244 2.241193 46 1 0 3.057616 -0.056135 -1.396355 47 1 0 7.264175 -0.319470 1.222288 48 1 0 5.204266 0.637623 -2.437878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998345 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332753 8.687276 3.058256 4.821084 7 N 5.869762 4.596699 6.344596 2.787308 1.350838 8 N 7.094585 4.644640 5.845491 4.734549 2.188142 9 N 9.345222 12.817357 15.677276 9.421953 11.092560 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593735 2.916478 6.358517 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391093 2.829681 4.997056 15 C 1.749178 4.155658 7.834844 2.983023 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255235 9.944617 4.298678 5.638704 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516321 5.730087 4.167389 1.340765 22 C 1.712524 6.013812 10.143985 5.040190 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079829 6.603941 25 C 7.016560 5.125749 6.190781 3.986415 2.087559 26 C 4.702747 8.726390 12.394330 6.453839 7.753155 27 C 4.966852 8.027629 10.984761 4.782903 6.665004 28 C 6.077123 9.994899 13.481796 7.370038 8.774390 29 C 6.285556 9.388566 12.192012 5.954227 7.825597 30 C 6.759503 10.295004 13.392454 7.158045 8.809009 31 C 8.184048 11.681368 14.639029 8.382277 10.049084 32 H 2.797425 2.360846 6.092960 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379761 3.357273 2.058590 35 H 4.400748 4.958508 6.931708 2.533496 5.181169 36 H 4.822400 3.917746 5.456416 3.125725 5.120323 37 H 3.893456 4.631579 7.088361 3.855030 5.911126 38 H 5.145130 4.566480 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832821 40 H 6.972944 2.577325 2.611576 5.841840 5.044373 41 H 8.347115 5.199728 2.601012 4.762147 5.369097 42 H 5.780838 3.093395 5.749187 4.832938 2.128631 43 H 2.449392 6.824944 11.106639 6.073494 6.613411 44 H 7.958235 6.126447 6.627516 4.578579 3.128744 45 H 4.435289 8.713688 12.651300 6.959297 8.009159 46 H 4.893373 7.393372 10.047599 3.846732 5.986985 47 H 6.780742 10.862265 14.484371 8.413377 9.692591 48 H 7.109461 9.856519 12.292798 6.111103 8.123766 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985247 2.255318 0.000000 9 N 7.602977 10.709158 12.825198 0.000000 10 C 3.191225 2.945104 4.383108 10.308142 0.000000 11 C 2.483687 4.438989 5.825826 10.025356 1.556551 12 C 3.571970 2.419622 3.596779 10.385335 1.549793 13 C 4.631443 3.311420 4.125870 11.733498 1.531781 14 C 3.005304 5.365020 6.865247 10.069490 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297949 12.858981 2.570162 17 C 5.440810 3.592124 4.418183 12.085072 2.544934 18 C 1.375826 5.982595 7.793720 6.859203 4.382409 19 C 6.832237 5.042153 4.744891 14.146692 3.860733 20 C 6.783159 4.579374 4.853454 13.434363 3.840038 21 C 6.065508 2.199277 1.324123 12.360969 3.507294 22 C 2.314959 6.420920 7.943114 7.768013 4.753075 23 C 7.360827 5.196047 4.986843 14.384302 4.326838 24 C 2.448988 6.709377 8.678403 5.391739 5.484820 25 C 6.430958 1.323532 1.353616 11.833111 4.039379 26 C 3.734773 7.909864 9.799251 4.832232 6.781735 27 C 2.828015 6.495883 8.632057 4.832472 5.530528 28 C 4.870194 8.771877 10.743090 3.509821 7.876740 29 C 4.212125 7.516021 9.685894 3.509862 6.824112 30 C 5.063493 8.598350 10.693811 2.592089 7.897770 31 C 6.457885 9.733008 11.845838 1.163537 9.214005 32 H 3.327940 4.925402 5.933576 10.930003 2.141519 33 H 2.999408 2.717555 4.209044 9.418641 2.165580 34 H 4.022872 3.298845 3.917526 11.048552 2.202772 35 H 2.764392 5.292331 7.051430 9.268779 2.819095 36 H 4.039515 5.460201 6.747549 11.021585 2.763156 37 H 3.252134 6.374535 7.830170 10.137766 3.497060 38 H 3.752384 1.945245 4.033686 9.615350 1.929747 39 H 5.199068 3.496012 4.751680 11.357901 2.709196 40 H 7.576659 5.867246 5.274369 15.005371 4.724257 41 H 7.518833 5.168706 5.456824 13.820762 4.711593 42 H 6.403149 3.227062 2.154185 12.973339 3.908269 43 H 3.358843 7.255799 8.682586 7.738166 5.766173 44 H 7.142389 2.102567 2.149676 12.020214 4.873405 45 H 4.093872 8.330754 10.071746 5.636194 7.082065 46 H 2.452308 5.728267 7.917482 5.653417 4.738597 47 H 5.836971 9.733165 11.646021 3.491064 8.862110 48 H 4.845919 7.644745 9.863916 3.491079 7.148805 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404088 5.861207 4.277686 2.217227 19 C 4.445686 4.370792 2.449858 4.851560 5.829180 20 C 4.740727 4.792097 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401066 22 C 3.912915 4.503775 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183378 6.522071 24 C 4.924541 5.527738 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153970 6.680266 8.288280 6.583091 4.722118 27 C 5.200664 5.763233 6.971323 5.365761 4.115779 28 C 7.344228 7.807080 9.382637 7.655742 5.970268 29 C 6.562275 7.035391 8.236762 6.632463 5.501297 30 C 7.522330 7.964600 9.362874 7.679863 6.298507 31 C 8.895492 9.287329 10.656647 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745979 3.881369 2.131164 3.614703 4.907392 40 H 5.161763 5.049966 3.426967 5.636357 6.479507 41 H 5.623912 5.704603 3.426535 5.379793 7.007019 42 H 4.969450 2.862398 3.711556 6.238411 5.568328 43 H 4.949659 5.364123 7.153277 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339655 6.867086 8.570004 6.883414 4.849157 46 H 4.546963 5.148524 6.111438 4.615932 3.709009 47 H 8.285560 8.718965 10.374755 8.627721 6.868256 48 H 7.027566 7.463042 8.476439 6.967860 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439891 4.090431 6.840398 4.147334 4.709932 22 C 6.648543 7.243174 1.373374 8.011388 8.523863 23 C 2.370383 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602943 4.080654 7.279565 5.198220 4.728674 26 C 9.106648 9.076555 2.508199 10.473416 10.449416 27 C 8.053496 7.460822 2.478564 9.350569 8.835530 28 C 10.293003 10.057124 3.777475 11.649525 11.440026 29 C 9.369790 8.619520 3.758545 10.646597 9.979893 30 C 10.414190 9.856196 4.267154 11.731562 11.230805 31 C 11.753780 11.065041 5.695680 13.054216 12.426720 32 H 2.755102 3.857033 4.315346 3.989172 4.830324 33 H 4.123340 4.468693 3.612845 5.446799 5.718615 34 H 2.909149 4.161199 4.713765 4.189096 5.155993 35 H 4.550840 3.809541 4.075211 5.572528 4.968493 36 H 3.362117 2.986568 5.339829 4.148937 3.837232 37 H 4.552748 4.616871 4.323528 5.521845 5.572832 38 H 3.982395 2.866162 4.858445 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348075 4.591102 7.109981 3.980718 5.090011 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483708 4.605620 7.994934 5.958425 5.139998 45 H 9.245804 9.484214 2.740927 10.618044 10.833722 46 H 7.274669 6.488064 2.666037 8.525539 7.850908 47 H 11.234356 11.094288 4.655296 12.600708 12.476568 48 H 9.697091 8.688950 4.628185 10.915319 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711895 8.835111 0.000000 24 C 7.860309 2.536345 9.745382 0.000000 25 C 2.089828 7.649758 5.229726 8.000333 0.000000 26 C 8.956469 3.029916 11.059127 1.403617 9.169619 27 C 7.983335 3.768201 9.669931 1.403621 7.768680 28 C 10.003525 4.411547 12.148266 2.425143 10.004851 29 C 9.139208 4.951285 10.892461 2.426007 8.733171 30 C 10.088744 5.212542 12.075889 2.799651 9.809014 31 C 11.324098 6.617392 13.335235 4.228203 10.894888 32 H 4.797870 4.233764 4.857158 5.688929 5.924619 33 H 3.247277 3.775299 6.101354 4.631391 3.889952 34 H 2.645771 4.497635 5.139725 5.981860 4.132603 35 H 6.304825 4.871556 5.719309 4.864149 6.452135 36 H 5.961842 5.803183 4.322921 6.375285 6.415503 37 H 6.876194 4.697751 5.948899 5.370386 7.496884 38 H 3.671092 5.579697 5.075966 5.536584 3.129197 39 H 4.554379 7.206548 3.375023 7.309998 4.103265 40 H 4.637727 8.530783 2.164090 9.965473 5.932835 41 H 5.519938 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922607 4.803420 8.247891 3.149725 43 H 7.584458 1.081201 9.808004 2.945852 8.443429 44 H 3.135173 8.478635 5.778308 8.578909 1.081216 45 H 9.135419 2.738613 11.322611 2.164559 9.573055 46 H 7.325324 4.029019 8.748697 2.148149 7.001461 47 H 10.886371 5.076618 13.148525 3.409852 10.947159 48 H 9.441553 5.892848 11.027414 3.411071 8.806685 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134412 8.076452 7.512774 8.386296 33 H 5.731896 4.911318 6.825836 6.150573 7.008401 34 H 7.024877 6.428279 8.244715 7.741152 8.563309 35 H 6.187825 4.660819 7.125695 5.841458 6.979789 36 H 7.661154 6.340350 8.715530 7.574386 8.680368 37 H 6.510396 5.573756 7.606916 6.818022 7.743760 38 H 6.874897 5.163955 7.722058 6.239980 7.448560 39 H 8.704081 6.881619 9.575452 7.946371 9.241524 40 H 11.150004 10.190685 12.375511 11.514758 12.545687 41 H 11.133075 9.363957 12.047908 10.426412 11.729339 42 H 9.279397 8.531295 10.408381 9.745111 10.622667 43 H 2.927558 4.311155 4.259440 5.312247 5.292625 44 H 9.750869 8.196901 10.477815 9.042905 10.156014 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323278 3.300969 0.000000 34 H 9.926259 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743113 4.520028 1.775663 37 H 9.049619 2.483865 4.905995 4.855765 1.774300 38 H 8.613755 4.033237 2.566724 3.473950 3.486973 39 H 10.381273 4.310389 4.507693 4.621276 3.491035 40 H 13.895335 4.521078 6.125988 4.662506 6.452579 41 H 12.859451 5.808585 6.569947 6.159440 5.525951 42 H 11.905841 4.726939 3.641033 2.544233 6.711963 43 H 6.626648 5.172323 4.590769 5.263124 5.934275 44 H 11.147566 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842652 5.943510 7.047755 6.647675 46 H 4.597639 5.563053 4.413181 5.916051 3.817472 47 H 2.673705 8.957236 7.720721 9.090635 8.141819 48 H 2.673388 8.041603 6.637261 8.267327 6.066392 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133987 4.672333 2.394604 0.000000 40 H 4.961063 6.180684 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501089 4.303193 42 H 6.195804 7.016111 4.496698 5.224838 4.234374 43 H 6.849192 5.674893 6.556672 8.261247 9.376090 44 H 7.091688 8.242647 3.647940 4.459923 6.724309 45 H 7.970169 6.712380 7.409578 9.223241 11.207160 46 H 5.513675 4.974356 4.243050 5.854096 9.416330 47 H 9.700440 8.515552 8.757578 10.637841 13.290390 48 H 7.821879 7.237578 6.324928 7.910478 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432978 7.587228 0.000000 44 H 5.409183 4.166874 9.274828 0.000000 45 H 11.589703 9.337855 2.281218 10.236669 0.000000 46 H 8.334679 7.935906 4.777600 7.401166 4.298879 47 H 13.105062 11.246641 4.716157 11.429283 2.459446 48 H 10.351900 10.136539 6.332091 8.996101 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698761029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156175678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001314 -0.000001716 -0.000001373 2 9 0.000000841 -0.000001211 0.000001039 3 9 -0.000000668 0.000000883 0.000002689 4 8 -0.000000539 0.000000744 0.000000576 5 7 0.000000269 -0.000000532 0.000002445 6 7 0.000000150 -0.000000167 -0.000001477 7 7 -0.000000131 0.000000224 0.000002617 8 7 0.000000305 -0.000000572 0.000004122 9 7 -0.000000844 0.000001213 -0.000003390 10 6 -0.000000052 0.000000060 0.000000566 11 6 0.000000160 -0.000000273 -0.000000666 12 6 0.000000519 -0.000000765 0.000001199 13 6 -0.000000212 0.000000245 0.000001178 14 6 -0.000000391 0.000000578 -0.000001255 15 6 0.000000427 -0.000000604 -0.000001100 16 6 0.000000222 -0.000000354 0.000001298 17 6 -0.000000800 0.000001117 0.000001497 18 6 0.000000549 -0.000000698 -0.000001771 19 6 0.000000102 -0.000000176 0.000001850 20 6 -0.000000987 0.000001341 0.000002004 21 6 0.000000554 -0.000000881 0.000003150 22 6 0.000001106 -0.000001576 -0.000001895 23 6 -0.000000534 0.000000666 0.000002242 24 6 0.000000268 -0.000000288 -0.000002193 25 6 -0.000000233 0.000000257 0.000003689 26 6 0.000000585 -0.000000759 -0.000002788 27 6 -0.000000380 0.000000570 -0.000001920 28 6 0.000000306 -0.000000366 -0.000003127 29 6 -0.000000640 0.000000976 -0.000002226 30 6 -0.000000313 0.000000493 -0.000002821 31 6 -0.000000550 0.000000922 -0.000003161 32 1 0.000000537 -0.000000738 -0.000000564 33 1 0.000000577 -0.000000805 0.000000883 34 1 0.000000946 -0.000001342 0.000001106 35 1 -0.000000741 0.000001073 -0.000001312 36 1 -0.000000580 0.000000840 -0.000000887 37 1 -0.000000217 0.000000353 -0.000002082 38 1 -0.000000613 0.000000822 0.000001301 39 1 -0.000001173 0.000001615 0.000001336 40 1 0.000000462 -0.000000685 0.000001997 41 1 -0.000001467 0.000002005 0.000002274 42 1 0.000001056 -0.000001509 0.000003057 43 1 0.000001522 -0.000002117 -0.000002247 44 1 -0.000000584 0.000000723 0.000004234 45 1 0.000001076 -0.000001431 -0.000003062 46 1 -0.000000656 0.000000939 -0.000001451 47 1 0.000000594 -0.000000741 -0.000003582 48 1 -0.000001143 0.000001644 -0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 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= 1.73D-11 DEPred=-1.94D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 Eigenvalues --- 0.00115 0.00231 0.00347 0.00374 0.00649 Eigenvalues --- 0.00682 0.01021 0.01256 0.01499 0.01542 Eigenvalues --- 0.01828 0.01911 0.01930 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02164 0.02176 0.02180 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02235 Eigenvalues --- 0.02245 0.02256 0.02270 0.02280 0.02468 Eigenvalues --- 0.02494 0.02512 0.02752 0.03117 0.04067 Eigenvalues --- 0.04906 0.05157 0.05440 0.05627 0.05666 Eigenvalues --- 0.05683 0.05966 0.06274 0.06706 0.06973 Eigenvalues --- 0.07868 0.08552 0.08866 0.09228 0.12580 Eigenvalues --- 0.14208 0.14858 0.15677 0.15976 0.16000 Eigenvalues --- 0.16003 0.16006 0.16006 0.16012 0.16026 Eigenvalues --- 0.16059 0.16111 0.16214 0.16401 0.17311 Eigenvalues --- 0.17916 0.20411 0.20962 0.21823 0.22057 Eigenvalues --- 0.22530 0.22795 0.23181 0.23995 0.24234 Eigenvalues --- 0.24550 0.24775 0.24977 0.25008 0.25234 Eigenvalues --- 0.25429 0.25870 0.26208 0.26558 0.27529 Eigenvalues --- 0.28191 0.28712 0.30941 0.32141 0.32462 Eigenvalues --- 0.33200 0.33794 0.34266 0.34454 0.34461 Eigenvalues --- 0.34570 0.34752 0.34910 0.35288 0.35340 Eigenvalues --- 0.35377 0.35403 0.35466 0.35552 0.35597 Eigenvalues --- 0.35691 0.35917 0.35977 0.36222 0.36393 Eigenvalues --- 0.37696 0.41183 0.41966 0.42347 0.42375 Eigenvalues --- 0.43567 0.44676 0.45241 0.45819 0.46047 Eigenvalues --- 0.46581 0.46889 0.47243 0.47480 0.47803 Eigenvalues --- 0.49299 0.49360 0.49780 0.50444 0.52542 Eigenvalues --- 0.53328 0.53938 0.55518 0.56704 0.61409 Eigenvalues --- 0.63229 0.67118 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.09416556D-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= 1.15198330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 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2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 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-1.01162 D11 1.06835 -0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D13 1.94724 -0.00000 0.00000 -0.00001 -0.00001 1.94723 D14 -2.25598 -0.00000 0.00000 -0.00001 -0.00001 -2.25599 D15 -0.18815 -0.00000 0.00000 -0.00001 -0.00001 -0.18816 D16 -0.02037 0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 0.00000 0.00000 -2.99386 D19 0.15641 -0.00000 0.00000 0.00000 0.00000 0.15641 D20 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00000 -0.00000 -0.93668 D31 1.22115 0.00000 0.00000 -0.00000 -0.00000 1.22114 D32 -3.01194 -0.00000 0.00000 -0.00000 -0.00000 -3.01194 D33 -3.00734 -0.00000 0.00000 -0.00000 -0.00000 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00000 -0.00000 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00000 -0.00000 1.20058 D36 1.16878 -0.00000 0.00000 -0.00000 -0.00000 1.16878 D37 -2.95658 0.00000 0.00000 -0.00000 -0.00000 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00000 -0.00000 -0.90649 D39 1.23626 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 -0.00000 0.00000 0.00000 0.00000 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 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3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96784 0.00000 0.00000 -0.00001 -0.00001 -2.96786 D90 0.17578 -0.00000 0.00000 -0.00001 -0.00001 0.17577 D91 0.18830 -0.00000 0.00000 -0.00002 -0.00002 0.18828 D92 -2.95126 -0.00000 0.00000 -0.00002 -0.00002 -2.95128 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 -0.00000 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.868202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632798 2.627171 2 9 0 -3.562661 -1.018514 1.751300 3 9 0 -6.953587 -0.906297 -1.481003 4 8 0 -0.769908 0.275809 -1.203409 5 7 0 -2.139049 1.986196 0.764146 6 7 0 1.556393 -1.068328 0.257606 7 7 0 -1.855459 2.696746 -0.349163 8 7 0 -3.726668 3.486149 0.631591 9 7 0 8.613808 0.927549 -1.746042 10 6 0 -1.497874 -0.216073 -0.101652 11 6 0 -0.873040 -1.582428 0.305173 12 6 0 -1.382068 0.793754 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802258 -2.536138 -0.888748 15 6 0 0.489375 -1.405802 0.914325 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208007 -1.772169 18 6 0 2.655992 -0.964099 1.077919 19 6 0 -5.274482 -0.974180 0.158671 20 6 0 -4.752310 -0.367951 -2.134254 21 6 0 -3.261209 2.458870 1.325383 22 6 0 2.411948 -1.233491 2.402316 23 6 0 -5.660317 -0.748647 -1.156149 24 6 0 3.943144 -0.572107 0.491542 25 6 0 -2.836344 3.584687 -0.383244 26 6 0 5.139639 -0.644932 1.221772 27 6 0 3.983056 -0.109433 -0.833030 28 6 0 6.342569 -0.258775 0.652489 29 6 0 5.180599 0.277883 -1.414169 30 6 0 6.368004 0.206167 -0.671380 31 6 0 7.605749 0.603578 -1.263677 32 1 0 -1.530976 -2.008817 1.069279 33 1 0 -0.331594 1.063816 1.198892 34 1 0 -1.765740 0.383474 2.000965 35 1 0 -0.133827 -2.135145 -1.652081 36 1 0 -1.794016 -2.674794 -1.327223 37 1 0 -0.424411 -3.511146 -0.570267 38 1 0 -0.985535 1.225442 -1.277861 39 1 0 -2.686370 0.083516 -2.517737 40 1 0 -5.988707 -1.269879 0.918402 41 1 0 -5.088735 -0.202484 -3.152002 42 1 0 -3.687338 2.035989 2.224074 43 1 0 3.095248 -1.209128 3.239874 44 1 0 -2.900785 4.328133 -1.165653 45 1 0 5.137247 -1.017201 2.241206 46 1 0 3.057628 -0.056178 -1.396373 47 1 0 7.264176 -0.319445 1.222295 48 1 0 5.204281 0.637562 -2.437902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545601 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821098 7 N 5.869750 4.596699 6.344596 2.787309 1.350838 8 N 7.094575 4.644635 5.845480 4.734547 2.188142 9 N 9.345223 12.817370 15.677278 9.421961 11.092597 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373432 2.395725 3.814251 12 C 3.593725 2.916478 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110093 6.391088 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233271 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255242 9.944618 4.298677 5.638715 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884014 3.516316 5.730079 4.167387 1.340765 22 C 1.712524 6.013817 10.143986 5.040183 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854505 24 C 3.975730 7.623869 11.078870 5.079831 6.603960 25 C 7.016548 5.125747 6.190776 3.986415 2.087559 26 C 4.702747 8.726397 12.394331 6.453837 7.753164 27 C 4.966853 8.027642 10.984763 4.782913 6.665043 28 C 6.077123 9.994907 13.481796 7.370038 8.774406 29 C 6.285557 9.388580 12.192014 5.954239 7.825639 30 C 6.759504 10.295015 13.392455 7.158051 8.809040 31 C 8.184049 11.681381 14.639031 8.382285 10.049118 32 H 2.797426 2.360847 6.092963 3.311170 4.052528 33 H 3.241510 3.883433 7.410396 2.565954 2.075255 34 H 3.293378 2.292778 6.379762 3.357273 2.058590 35 H 4.400754 4.958504 6.931699 2.533496 5.181169 36 H 4.822404 3.917738 5.456409 3.125730 5.120322 37 H 3.893466 4.631576 7.088358 3.855031 5.911126 38 H 5.145120 4.566479 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832820 40 H 6.972947 2.577324 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369096 42 H 5.780830 3.093388 5.749176 4.832936 2.128630 43 H 2.449392 6.824950 11.106640 6.073486 6.613409 44 H 7.958223 6.126445 6.627512 4.578580 3.128744 45 H 4.435289 8.713691 12.651301 6.959291 8.009156 46 H 4.893374 7.393387 10.047602 3.846750 5.987035 47 H 6.780742 10.862272 14.484371 8.413375 9.692601 48 H 7.109462 9.856535 12.292800 6.111120 8.123818 6 7 8 9 10 6 N 0.000000 7 N 5.117097 0.000000 8 N 6.985260 2.255318 0.000000 9 N 7.602976 10.709196 12.825246 0.000000 10 C 3.191230 2.945105 4.383105 10.308153 0.000000 11 C 2.483687 4.438990 5.825823 10.025356 1.556551 12 C 3.571983 2.419622 3.596779 10.385363 1.549793 13 C 4.631446 3.311421 4.125864 11.733505 1.531781 14 C 3.005299 5.365022 6.865242 10.069478 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152308 4.297942 12.858990 2.570162 17 C 5.440811 3.592124 4.418175 12.085075 2.544934 18 C 1.375826 5.982603 7.793732 6.859203 4.382412 19 C 6.832239 5.042154 4.744883 14.146699 3.860733 20 C 6.783159 4.579374 4.853445 13.434364 3.840038 21 C 6.065522 2.199277 1.324123 12.361012 3.507292 22 C 2.314959 6.420916 7.943115 7.768014 4.753073 23 C 7.360828 5.196047 4.986833 14.384306 4.326838 24 C 2.448988 6.709395 8.678426 5.391740 5.484826 25 C 6.430970 1.323532 1.353616 11.833157 4.039378 26 C 3.734774 7.909870 9.799263 4.832232 6.781737 27 C 2.828014 6.495923 8.632101 4.832473 5.530541 28 C 4.870194 8.771891 10.743111 3.509821 7.876744 29 C 4.212123 7.516065 9.685944 3.509862 6.824126 30 C 5.063493 8.598380 10.693850 2.592089 7.897779 31 C 6.457885 9.733044 11.845882 1.163537 9.214015 32 H 3.327939 4.925403 5.933573 10.930001 2.141519 33 H 2.999425 2.717554 4.209045 9.418674 2.165580 34 H 4.022884 3.298845 3.917526 11.048579 2.202772 35 H 2.764389 5.292332 7.051426 9.268768 2.819094 36 H 4.039512 5.460204 6.747542 11.021574 2.763157 37 H 3.252124 6.374536 7.830166 10.137744 3.497060 38 H 3.752390 1.945247 4.033685 9.615369 1.929747 39 H 5.199068 3.496012 4.751673 11.357902 2.709197 40 H 7.576662 5.867246 5.274361 15.005379 4.724256 41 H 7.518832 5.168706 5.456814 13.820760 4.711593 42 H 6.403163 3.227062 2.154185 12.973383 3.908265 43 H 3.358842 7.255793 8.682586 7.738169 5.766170 44 H 7.142401 2.102567 2.149676 12.020261 4.873404 45 H 4.093874 8.330747 10.071743 5.636194 7.082064 46 H 2.452305 5.728321 7.917537 5.653417 4.738615 47 H 5.836972 9.733172 11.646035 3.491064 8.862113 48 H 4.845917 7.644802 9.863980 3.491079 7.148821 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827706 4.486806 17 C 3.560903 3.635333 1.395886 3.611305 4.890576 18 C 3.665178 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803776 2.523864 3.402077 5.991571 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074315 5.062648 2.795194 5.183374 6.522072 24 C 4.924541 5.527754 6.982614 5.318031 3.578032 25 C 5.570239 3.465703 4.006483 6.469741 6.135885 26 C 6.153971 6.680274 8.288282 6.583092 4.722119 27 C 5.200662 5.763264 6.971331 5.365746 4.115778 28 C 7.344229 7.807093 9.382640 7.655739 5.970269 29 C 6.562273 7.035423 8.236771 6.632447 5.501296 30 C 7.522330 7.964624 9.362880 7.679853 6.298507 31 C 8.895492 9.287355 10.656653 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636352 6.479509 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969446 2.862397 3.711548 6.238405 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339658 6.867083 8.570003 6.883422 4.849159 46 H 4.546961 5.148564 6.111449 4.615908 3.709007 47 H 8.285561 8.718973 10.374757 8.627722 6.868257 48 H 7.027564 7.463081 8.476450 6.967838 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439884 4.090424 6.840411 4.147326 4.709924 22 C 6.648545 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232393 9.085560 25 C 4.602940 4.080649 7.279575 5.198217 4.728669 26 C 9.106652 9.076554 2.508200 10.473419 10.449415 27 C 8.053505 7.460825 2.478564 9.350575 8.835532 28 C 10.293008 10.057124 3.777476 11.649529 11.440025 29 C 9.369799 8.619523 3.758545 10.646605 9.979894 30 C 10.414198 9.856198 4.267154 11.731568 11.230805 31 C 11.753788 11.065043 5.695681 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612858 5.446800 5.718614 34 H 2.909150 4.161200 4.713776 4.189097 5.155994 35 H 4.550834 3.809534 4.075211 5.572521 4.968485 36 H 3.362110 2.986568 5.339828 4.148929 3.837229 37 H 4.552746 4.616870 4.323522 5.521842 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414801 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348066 4.591094 7.109995 3.980708 5.090002 43 H 7.567354 8.279022 2.219692 8.921960 9.548454 44 H 5.483706 4.605617 7.994943 5.958422 5.139994 45 H 9.245806 9.484212 2.740928 10.618046 10.833721 46 H 7.274681 6.488070 2.666037 8.525547 7.850911 47 H 11.234360 11.094286 4.655296 12.600711 12.476566 48 H 9.697102 8.688956 4.628185 10.915328 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711887 8.835111 0.000000 24 C 7.860331 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229721 8.000353 0.000000 26 C 8.956482 3.029916 11.059128 1.403617 9.169628 27 C 7.983376 3.768203 9.669934 1.403621 7.768722 28 C 10.003545 4.411547 12.148267 2.425143 10.004868 29 C 9.139253 4.951286 10.892464 2.426007 8.733220 30 C 10.088779 5.212543 12.075892 2.799651 9.809049 31 C 11.324138 6.617394 13.335238 4.228203 10.894929 32 H 4.797866 4.233765 4.857160 5.688928 5.924618 33 H 3.247279 3.775297 6.101354 4.631411 3.889952 34 H 2.645771 4.497637 5.139726 5.981877 4.132603 35 H 6.304821 4.871558 5.719301 4.864145 6.452133 36 H 5.961835 5.803184 4.322914 6.375281 6.415501 37 H 6.876191 4.697753 5.948896 5.370374 7.496883 38 H 3.671092 5.579690 5.075965 5.536591 3.129197 39 H 4.554373 7.206544 3.375023 7.309997 4.103261 40 H 4.637720 8.530787 2.164090 9.965479 5.932831 41 H 5.519931 9.390083 2.146725 9.746121 5.204032 42 H 1.080769 6.922612 4.803410 8.247914 3.149725 43 H 7.584459 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778304 8.578929 1.081216 45 H 9.135418 2.738612 11.322611 2.164559 9.573050 46 H 7.325375 4.029020 8.748702 2.148149 7.001517 47 H 10.886385 5.076618 13.148525 3.409852 10.947170 48 H 9.441610 5.892849 11.027418 3.411072 8.806749 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134410 8.076452 7.512772 8.386295 33 H 5.731905 4.911356 6.825852 6.150613 7.008430 34 H 7.024886 6.428308 8.244728 7.741183 8.563332 35 H 6.187828 4.660802 7.125694 5.841441 6.979780 36 H 7.661155 6.340336 8.715528 7.574372 8.680360 37 H 6.510394 5.573729 7.606909 6.817994 7.743742 38 H 6.874898 5.163977 7.722063 6.240004 7.448575 39 H 8.704079 6.881621 9.575450 7.946373 9.241524 40 H 11.150009 10.190692 12.375517 11.514766 12.545694 41 H 11.133072 9.363956 12.047906 10.426410 11.729337 42 H 9.279411 8.531334 10.408403 9.745155 10.622702 43 H 2.927557 4.311158 4.259440 5.312250 5.292627 44 H 9.750877 8.196944 10.477832 9.042956 10.156050 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323309 3.300968 0.000000 34 H 9.926285 2.578024 1.778472 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049598 2.483866 4.905997 4.855766 1.774300 38 H 8.613772 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621277 3.491030 40 H 13.895343 4.521079 6.125989 4.662507 6.452572 41 H 12.859449 5.808588 6.569946 6.159441 5.525943 42 H 11.905882 4.726934 3.641035 2.544233 6.711957 43 H 6.626650 5.172324 4.590765 5.263124 5.934278 44 H 11.147609 6.857713 4.779915 5.184219 7.047455 45 H 4.583081 6.842654 5.943507 7.047754 6.647685 46 H 4.597639 5.563050 4.413231 5.916086 3.817444 47 H 2.673705 8.957237 7.720731 9.090644 8.141821 48 H 2.673388 8.041600 6.637309 8.267363 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821909 0.000000 39 H 3.133990 4.672333 2.394604 0.000000 40 H 4.961054 6.180680 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195794 7.016106 4.496696 5.224831 4.234365 43 H 6.849194 5.674897 6.556664 8.261242 9.376095 44 H 7.091688 8.242646 3.647940 4.459919 6.724306 45 H 7.970177 6.712390 7.409571 9.223237 11.207164 46 H 5.513655 4.974319 4.243084 5.854100 9.416339 47 H 9.700441 8.515550 8.757579 10.637838 13.290395 48 H 7.821859 7.237542 6.324960 7.910482 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989731 0.000000 43 H 10.432976 7.587232 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589701 9.337856 2.281214 10.236662 0.000000 46 H 8.334679 7.935954 4.777603 7.401223 4.298879 47 H 13.105059 11.246657 4.716156 11.429292 2.459445 48 H 10.351899 10.136593 6.332095 8.996168 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695424801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152839260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001194 -0.000001750 -0.000001500 2 9 0.000000839 -0.000001198 0.000001012 3 9 -0.000000680 0.000000881 0.000002697 4 8 -0.000000588 0.000000779 0.000000503 5 7 0.000000343 -0.000000550 0.000002290 6 7 0.000000207 -0.000000134 -0.000001389 7 7 -0.000000221 0.000000158 0.000002705 8 7 0.000000233 -0.000000367 0.000004052 9 7 -0.000000745 0.000001266 -0.000003439 10 6 0.000000024 -0.000000023 0.000000664 11 6 0.000000177 -0.000000154 -0.000000549 12 6 0.000000487 -0.000000678 0.000001199 13 6 -0.000000187 0.000000275 0.000001114 14 6 -0.000000358 0.000000528 -0.000001277 15 6 0.000000392 -0.000000647 -0.000001029 16 6 0.000000177 -0.000000395 0.000001401 17 6 -0.000000840 0.000001112 0.000001483 18 6 0.000000522 -0.000000694 -0.000001914 19 6 0.000000110 -0.000000164 0.000001836 20 6 -0.000001037 0.000001317 0.000002038 21 6 0.000000723 -0.000001007 0.000003188 22 6 0.000001177 -0.000001566 -0.000001916 23 6 -0.000000470 0.000000704 0.000002182 24 6 0.000000214 -0.000000295 -0.000002237 25 6 -0.000000205 0.000000171 0.000003721 26 6 0.000000627 -0.000000772 -0.000002816 27 6 -0.000000349 0.000000614 -0.000001932 28 6 0.000000357 -0.000000340 -0.000003245 29 6 -0.000000546 0.000000972 -0.000002111 30 6 -0.000000239 0.000000540 -0.000002892 31 6 -0.000000882 0.000000798 -0.000002998 32 1 0.000000532 -0.000000731 -0.000000583 33 1 0.000000543 -0.000000805 0.000000887 34 1 0.000000939 -0.000001368 0.000001095 35 1 -0.000000739 0.000001072 -0.000001316 36 1 -0.000000588 0.000000839 -0.000000894 37 1 -0.000000221 0.000000358 -0.000002080 38 1 -0.000000587 0.000000822 0.000001300 39 1 -0.000001150 0.000001608 0.000001346 40 1 0.000000460 -0.000000680 0.000001996 41 1 -0.000001463 0.000001999 0.000002281 42 1 0.000001005 -0.000001505 0.000003112 43 1 0.000001579 -0.000002102 -0.000002199 44 1 -0.000000583 0.000000723 0.000004226 45 1 0.000001059 -0.000001464 -0.000003025 46 1 -0.000000645 0.000000952 -0.000001427 47 1 0.000000562 -0.000000756 -0.000003594 48 1 -0.000001159 0.000001657 -0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001464 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 0.000000038 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= -3.64D-11 DEPred=-1.87D-12 R= 1.95D+01 Trust test= 1.95D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00139 0.00265 0.00332 0.00377 0.00641 Eigenvalues --- 0.00684 0.01017 0.01235 0.01497 0.01542 Eigenvalues --- 0.01830 0.01906 0.01930 0.02052 0.02062 Eigenvalues --- 0.02124 0.02131 0.02162 0.02176 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02234 Eigenvalues --- 0.02245 0.02256 0.02269 0.02278 0.02461 Eigenvalues --- 0.02496 0.02511 0.02746 0.03114 0.04050 Eigenvalues --- 0.04897 0.05128 0.05431 0.05625 0.05665 Eigenvalues --- 0.05683 0.05963 0.06266 0.06702 0.06976 Eigenvalues --- 0.07875 0.08535 0.08866 0.09224 0.12517 Eigenvalues --- 0.14045 0.14833 0.15599 0.15971 0.15999 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16025 Eigenvalues --- 0.16045 0.16112 0.16212 0.16393 0.17296 Eigenvalues --- 0.17899 0.20406 0.20960 0.21823 0.22030 Eigenvalues --- 0.22519 0.22789 0.23126 0.23941 0.24206 Eigenvalues --- 0.24496 0.24763 0.24975 0.25007 0.25222 Eigenvalues --- 0.25400 0.25846 0.26189 0.26561 0.27499 Eigenvalues --- 0.28207 0.28710 0.30915 0.32082 0.32317 Eigenvalues --- 0.33202 0.33873 0.34261 0.34448 0.34454 Eigenvalues --- 0.34576 0.34725 0.34911 0.35277 0.35333 Eigenvalues --- 0.35362 0.35393 0.35461 0.35552 0.35577 Eigenvalues --- 0.35670 0.35915 0.35964 0.36246 0.36387 Eigenvalues --- 0.37692 0.41063 0.41876 0.42345 0.42369 Eigenvalues --- 0.43576 0.44595 0.45218 0.45712 0.45845 Eigenvalues --- 0.46569 0.46776 0.47124 0.47472 0.47791 Eigenvalues --- 0.48925 0.49332 0.49652 0.50412 0.52521 Eigenvalues --- 0.53202 0.53912 0.55373 0.56636 0.61552 Eigenvalues --- 0.63277 0.66962 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.08576464D-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= 1.38809295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 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-0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.566559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632832 2.627171 2 9 0 -3.562653 -1.018482 1.751317 3 9 0 -6.953601 -0.906288 -1.480964 4 8 0 -0.769911 0.275769 -1.203434 5 7 0 -2.139018 1.986198 0.764107 6 7 0 1.556384 -1.068336 0.257609 7 7 0 -1.855429 2.696729 -0.349215 8 7 0 -3.726618 3.486172 0.631545 9 7 0 8.613783 0.927633 -1.746009 10 6 0 -1.497872 -0.216090 -0.101663 11 6 0 -0.873047 -1.582444 0.305179 12 6 0 -1.382048 0.793753 1.068235 13 6 0 -2.971756 -0.418655 -0.466332 14 6 0 -0.802271 -2.536169 -0.888730 15 6 0 0.489369 -1.405820 0.914329 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417779 -0.208035 -1.772166 18 6 0 2.655985 -0.964114 1.077921 19 6 0 -5.274484 -0.974158 0.158700 20 6 0 -4.752323 -0.367973 -2.134240 21 6 0 -3.261166 2.458896 1.325347 22 6 0 2.411946 -1.233521 2.402316 23 6 0 -5.660326 -0.748644 -1.156121 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836303 3.584683 -0.383300 26 6 0 5.139642 -0.645017 1.221747 27 6 0 3.983028 -0.109329 -0.832989 28 6 0 6.342568 -0.258839 0.652471 29 6 0 5.180568 0.278008 -1.414120 30 6 0 6.367986 0.206210 -0.671360 31 6 0 7.605727 0.603643 -1.263650 32 1 0 -1.530986 -2.008818 1.069290 33 1 0 -0.331570 1.063806 1.198854 34 1 0 -1.765718 0.383491 2.000946 35 1 0 -0.133836 -2.135191 -1.652067 36 1 0 -1.794030 -2.674822 -1.327206 37 1 0 -0.424434 -3.511177 -0.570236 38 1 0 -0.985527 1.225404 -1.277896 39 1 0 -2.686382 0.083469 -2.517745 40 1 0 -5.988707 -1.269838 0.918440 41 1 0 -5.088754 -0.202521 -3.151988 42 1 0 -3.687293 2.036035 2.224049 43 1 0 3.095248 -1.209157 3.239872 44 1 0 -2.900741 4.328118 -1.165720 45 1 0 5.137261 -1.017373 2.241150 46 1 0 3.057591 -0.056010 -1.396309 47 1 0 7.264186 -0.319576 1.222253 48 1 0 5.204238 0.637769 -2.437824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545620 4.266737 6.301770 0.000000 5 N 4.998358 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332747 8.687275 3.058254 4.821071 7 N 5.869775 4.596699 6.344599 2.787308 1.350838 8 N 7.094597 4.644640 5.845495 4.734548 2.188142 9 N 9.345220 12.817342 15.677275 9.421944 11.092519 10 C 3.815777 2.888025 5.669553 1.409167 2.451673 11 C 2.840274 3.105374 6.373431 2.395726 3.814250 12 C 3.593746 2.916477 6.358518 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391096 2.829679 4.997056 15 C 1.749178 4.155655 7.834843 2.983026 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255228 9.944616 4.298681 5.638695 19 C 6.554758 2.338538 2.347879 4.869179 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557620 21 C 5.884034 3.516320 5.730090 4.167389 1.340764 22 C 1.712524 6.013807 10.143984 5.040198 5.810472 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975729 7.623851 11.078868 5.079827 6.603922 25 C 7.016573 5.125749 6.190786 3.986415 2.087559 26 C 4.702747 8.726389 12.394331 6.453849 7.753169 27 C 4.966849 8.027609 10.984756 4.782882 6.664939 28 C 6.077123 9.994895 13.481797 7.370044 8.774392 29 C 6.285553 9.388546 12.192009 5.954208 7.825530 30 C 6.759501 10.294991 13.392453 7.158038 8.808976 31 C 8.184045 11.681354 14.639028 8.382269 10.049046 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241539 3.883431 7.410397 2.565956 2.075255 34 H 3.293395 2.292775 6.379761 3.357273 2.058591 35 H 4.400743 4.958512 6.931715 2.533494 5.181168 36 H 4.822395 3.917753 5.456420 3.125721 5.120324 37 H 3.893446 4.631582 7.088363 3.855030 5.911125 38 H 5.145141 4.566479 6.340604 0.976647 2.465589 39 H 6.427000 4.495223 4.501521 2.331792 3.832824 40 H 6.972941 2.577325 2.611576 5.841839 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369100 42 H 5.780847 3.093393 5.749187 4.832938 2.128631 43 H 2.449393 6.824940 11.106637 6.073502 6.613414 44 H 7.958248 6.126447 6.627523 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959315 8.009204 46 H 4.893369 7.393344 10.047592 3.846693 5.986882 47 H 6.780743 10.862266 14.484374 8.413389 9.692613 48 H 7.109457 9.856493 12.292792 6.111073 8.123672 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985233 2.255318 0.000000 9 N 7.602977 10.709115 12.825147 0.000000 10 C 3.191219 2.945105 4.383109 10.308130 0.000000 11 C 2.483688 4.438989 5.825826 10.025358 1.556551 12 C 3.571957 2.419622 3.596779 10.385304 1.549793 13 C 4.631440 3.311422 4.125872 11.733490 1.531781 14 C 3.005309 5.365020 6.865248 10.069506 2.546783 15 C 1.297574 4.891373 6.464217 8.861631 2.529194 16 C 5.501118 4.152309 4.297950 12.858971 2.570162 17 C 5.440809 3.592128 4.418187 12.085070 2.544934 18 C 1.375826 5.982587 7.793710 6.859202 4.382406 19 C 6.832234 5.042155 4.744894 14.146685 3.860733 20 C 6.783158 4.579378 4.853459 13.434363 3.840038 21 C 6.065495 2.199277 1.324123 12.360923 3.507295 22 C 2.314960 6.420924 7.943116 7.768010 4.753078 23 C 7.360825 5.196050 4.986847 14.384300 4.326838 24 C 2.448989 6.709359 8.678382 5.391739 5.484814 25 C 6.430945 1.323532 1.353616 11.833062 4.039380 26 C 3.734769 7.909880 9.799267 4.832232 6.781739 27 C 2.828021 6.495813 8.631983 4.832472 5.530506 28 C 4.870191 8.771882 10.743093 3.509820 7.876741 29 C 4.212129 7.515948 9.685815 3.509862 6.824092 30 C 5.063493 8.598315 10.693772 2.592089 7.897760 31 C 6.457886 9.732968 11.845792 1.163537 9.213994 32 H 3.327940 4.925403 5.933577 10.930005 2.141519 33 H 2.999391 2.717554 4.209043 9.418604 2.165580 34 H 4.022858 3.298845 3.917527 11.048521 2.202771 35 H 2.764396 5.292330 7.051432 9.268795 2.819095 36 H 4.039519 5.460201 6.747551 11.021600 2.763156 37 H 3.252143 6.374534 7.830171 10.137793 3.497060 38 H 3.752377 1.945244 4.033686 9.615329 1.929747 39 H 5.199068 3.496016 4.751684 11.357901 2.709196 40 H 7.576655 5.867247 5.274371 15.005362 4.724257 41 H 7.518833 5.168711 5.456830 13.820765 4.711593 42 H 6.403136 3.227062 2.154185 12.973295 3.908269 43 H 3.358843 7.255804 8.682588 7.738159 5.766176 44 H 7.142377 2.102567 2.149676 12.020162 4.873405 45 H 4.093863 8.330802 10.071798 5.636195 7.082077 46 H 2.452319 5.728154 7.917369 5.653417 4.738562 47 H 5.836967 9.733190 11.646048 3.491063 8.862117 48 H 4.845926 7.644639 9.863803 3.491079 7.148776 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060874 0.000000 15 C 1.502810 2.892060 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486802 17 C 3.560902 3.635334 1.395886 3.611308 4.890577 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440266 4.674963 6.151929 21 C 4.803778 2.523864 3.402084 5.991576 5.401063 22 C 3.912915 4.503777 6.154461 4.781116 2.437231 23 C 5.074314 5.062649 2.795194 5.183381 6.522070 24 C 4.924542 5.527722 6.982606 5.318043 3.578032 25 C 5.570240 3.465703 4.006489 6.469743 6.135883 26 C 6.153966 6.680275 8.288283 6.583078 4.722115 27 C 5.200669 5.763181 6.971309 5.365795 4.115782 28 C 7.344225 7.807081 9.382639 7.655735 5.970266 29 C 6.562280 7.035340 8.236749 6.632496 5.501300 30 C 7.522331 7.964574 9.362867 7.679875 6.298507 31 C 8.895493 9.287299 10.656639 8.982952 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114109 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861019 4.219345 3.076977 35 H 2.163971 4.187695 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703086 3.786088 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623911 5.704604 3.426535 5.379794 7.007019 42 H 4.969449 2.862398 3.711556 6.238413 5.568324 43 H 4.949660 5.364125 7.153278 5.830692 3.498204 44 H 6.419488 4.448450 4.798545 7.183226 6.978359 45 H 6.339645 6.867118 8.570011 6.883382 4.849149 46 H 4.546974 5.148443 6.111415 4.615990 3.709015 47 H 8.285555 8.718979 10.374761 8.627704 6.868252 48 H 7.027574 7.462972 8.476420 6.967907 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751686 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439891 4.090433 6.840387 4.147335 4.709935 22 C 6.648541 7.243177 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613850 1.388699 1.387839 24 C 7.880916 7.709733 1.467738 9.232384 9.085560 25 C 4.602944 4.080658 7.279557 5.198223 4.728679 26 C 9.106648 9.076559 2.508199 10.473416 10.449420 27 C 8.053480 7.460814 2.478564 9.350557 8.835526 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369775 8.619513 3.758544 10.646586 9.979889 30 C 10.414181 9.856194 4.267153 11.731555 11.230805 31 C 11.753770 11.065039 5.695679 13.054209 12.426720 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612834 5.446799 5.718615 34 H 2.909149 4.161200 4.713753 4.189096 5.155993 35 H 4.550845 3.809545 4.075213 5.572534 4.968498 36 H 3.362123 2.986567 5.339831 4.148943 3.837232 37 H 4.552751 4.616870 4.323532 5.521847 5.572832 38 H 3.982395 2.866165 4.858443 5.029616 4.178627 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348074 4.591103 7.109970 3.980717 5.090012 43 H 7.567349 8.279027 2.219691 8.921954 9.548457 44 H 5.483710 4.605626 7.994926 5.958429 5.140005 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274647 6.488050 2.666037 8.525522 7.850899 47 H 11.234358 11.094294 4.655296 12.600710 12.476573 48 H 9.697071 8.688939 4.628184 10.915304 10.011832 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711897 8.835109 0.000000 24 C 7.860288 2.536344 9.745380 0.000000 25 C 2.089828 7.649762 5.229730 8.000314 0.000000 26 C 8.956483 3.029919 11.059128 1.403616 9.169637 27 C 7.983267 3.768196 9.669924 1.403621 7.768605 28 C 10.003527 4.411548 12.148267 2.425143 10.004857 29 C 9.139137 4.951280 10.892455 2.426007 8.733092 30 C 10.088707 5.212539 12.075887 2.799650 9.808975 31 C 11.324055 6.617389 13.335232 4.228202 10.894843 32 H 4.797871 4.233764 4.857154 5.688929 5.924620 33 H 3.247277 3.775303 6.101355 4.631370 3.889951 34 H 2.645771 4.497632 5.139726 5.981842 4.132604 35 H 6.304826 4.871553 5.719315 4.864155 6.452136 36 H 5.961844 5.803182 4.322925 6.375291 6.415504 37 H 6.876195 4.697747 5.948901 5.370397 7.496885 38 H 3.671092 5.579703 5.075967 5.536576 3.129197 39 H 4.554381 7.206552 3.375023 7.310000 4.103270 40 H 4.637728 8.530778 2.164090 9.965467 5.932837 41 H 5.519941 9.390088 2.146725 9.746125 5.204044 42 H 1.080769 6.922606 4.803421 8.247871 3.149725 43 H 7.584459 1.081201 9.808002 2.945849 8.443434 44 H 3.135173 8.478640 5.778314 8.578890 1.081216 45 H 9.135465 2.738620 11.322613 2.164558 9.573108 46 H 7.325220 4.029012 8.748686 2.148149 7.001344 47 H 10.886394 5.076621 13.148528 3.409852 10.947187 48 H 9.441453 5.892841 11.027405 3.411071 8.806570 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810321 6.134418 8.076449 7.512780 8.386297 33 H 5.731907 4.911251 6.825836 6.150510 7.008368 34 H 7.024883 6.428230 8.244712 7.741104 8.563282 35 H 6.187811 4.660856 7.125687 5.841493 6.979802 36 H 7.661141 6.340380 8.715523 7.574416 8.680380 37 H 6.510378 5.573808 7.606907 6.818072 7.743782 38 H 6.874910 5.163913 7.722064 6.239939 7.448543 39 H 8.704088 6.881613 9.575457 7.946366 9.241525 40 H 11.150003 10.190672 12.375509 11.514746 12.545679 41 H 11.133079 9.363956 12.047913 10.426412 11.729342 42 H 9.279409 8.531230 10.408382 9.745044 10.622631 43 H 2.927564 4.311145 4.259441 5.312237 5.292619 44 H 9.750889 8.196824 10.477822 9.042822 10.155975 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323242 3.300971 0.000000 34 H 9.926230 2.578027 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520030 1.775663 37 H 9.049643 2.483865 4.905993 4.855765 1.774300 38 H 8.613735 4.033237 2.566722 3.473949 3.486973 39 H 10.381273 4.310386 4.507694 4.621277 3.491037 40 H 13.895326 4.521076 6.125988 4.662505 6.452585 41 H 12.859454 5.808581 6.569948 6.159441 5.525956 42 H 11.905800 4.726940 3.641034 2.544234 6.711963 43 H 6.626641 5.172323 4.590773 5.263122 5.934272 44 H 11.147519 6.857715 4.779914 5.184219 7.047458 45 H 4.583082 6.842642 5.943552 7.047783 6.647641 46 H 4.597639 5.563064 4.413079 5.915979 3.817540 47 H 2.673705 8.957231 7.720738 9.090645 8.141800 48 H 2.673387 8.041612 6.637176 8.267262 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133982 4.672331 2.394608 0.000000 40 H 4.961071 6.180687 6.006825 4.954207 0.000000 41 H 4.505253 6.274435 4.731560 2.501089 4.303193 42 H 6.195807 7.016112 4.496697 5.224839 4.234373 43 H 6.849191 5.674890 6.556679 8.261251 9.376085 44 H 7.091689 8.242647 3.647940 4.459928 6.724312 45 H 7.970139 6.712332 7.409607 9.223249 11.207162 46 H 5.513726 4.974441 4.242976 5.854083 9.416313 47 H 9.700423 8.515528 8.757595 10.637849 13.290391 48 H 7.821924 7.237650 6.324866 7.910469 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432980 7.587228 0.000000 44 H 5.409191 4.166874 9.274833 0.000000 45 H 11.589707 9.337898 2.281238 10.236724 0.000000 46 H 8.334675 7.935811 4.777587 7.401045 4.298879 47 H 13.105068 11.246661 4.716162 11.429314 2.459447 48 H 10.351898 10.136446 6.332078 8.995977 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1704388817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1161803311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3191 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001323 -0.000001729 -0.000001303 2 9 0.000000833 -0.000001228 0.000001100 3 9 -0.000000610 0.000000892 0.000002702 4 8 -0.000000482 0.000000748 0.000000694 5 7 0.000000310 -0.000000556 0.000002455 6 7 0.000000055 -0.000000175 -0.000001417 7 7 -0.000000100 0.000000230 0.000002578 8 7 0.000000327 -0.000000714 0.000004211 9 7 -0.000000858 0.000001210 -0.000003396 10 6 -0.000000089 0.000000117 0.000000487 11 6 0.000000130 -0.000000287 -0.000000721 12 6 0.000000551 -0.000000755 0.000001236 13 6 -0.000000258 0.000000236 0.000001175 14 6 -0.000000405 0.000000545 -0.000001293 15 6 0.000000503 -0.000000581 -0.000001161 16 6 0.000000190 -0.000000340 0.000001195 17 6 -0.000000797 0.000001122 0.000001490 18 6 0.000000499 -0.000000731 -0.000001772 19 6 0.000000204 -0.000000187 0.000001974 20 6 -0.000000920 0.000001363 0.000001992 21 6 0.000000421 -0.000000798 0.000003148 22 6 0.000001121 -0.000001572 -0.000001916 23 6 -0.000000671 0.000000652 0.000002164 24 6 0.000000289 -0.000000311 -0.000002122 25 6 -0.000000215 0.000000313 0.000003654 26 6 0.000000662 -0.000000731 -0.000002731 27 6 -0.000000352 0.000000603 -0.000002139 28 6 0.000000264 -0.000000408 -0.000003007 29 6 -0.000000714 0.000000947 -0.000002241 30 6 -0.000000292 0.000000523 -0.000002886 31 6 -0.000000537 0.000000908 -0.000003134 32 1 0.000000576 -0.000000744 -0.000000577 33 1 0.000000575 -0.000000807 0.000000889 34 1 0.000000952 -0.000001328 0.000001090 35 1 -0.000000738 0.000001069 -0.000001312 36 1 -0.000000550 0.000000842 -0.000000864 37 1 -0.000000226 0.000000372 -0.000002083 38 1 -0.000000652 0.000000813 0.000001274 39 1 -0.000001193 0.000001617 0.000001349 40 1 0.000000435 -0.000000693 0.000002001 41 1 -0.000001484 0.000002010 0.000002251 42 1 0.000001087 -0.000001496 0.000003041 43 1 0.000001521 -0.000002131 -0.000002217 44 1 -0.000000583 0.000000723 0.000004230 45 1 0.000001090 -0.000001384 -0.000003078 46 1 -0.000000630 0.000000925 -0.000001436 47 1 0.000000596 -0.000000733 -0.000003554 48 1 -0.000001157 0.000001639 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000045 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= -4.96D-11 DEPred=-2.57D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00110 0.00222 0.00357 0.00381 0.00650 Eigenvalues --- 0.00682 0.01021 0.01272 0.01491 0.01544 Eigenvalues --- 0.01827 0.01910 0.01931 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02164 0.02175 0.02180 Eigenvalues --- 0.02184 0.02197 0.02205 0.02223 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02282 0.02469 Eigenvalues --- 0.02496 0.02512 0.02740 0.03108 0.04076 Eigenvalues --- 0.04906 0.05172 0.05449 0.05629 0.05666 Eigenvalues --- 0.05683 0.05961 0.06268 0.06708 0.06963 Eigenvalues --- 0.07875 0.08560 0.08876 0.09227 0.12602 Eigenvalues --- 0.14337 0.14875 0.15646 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16012 0.16027 Eigenvalues --- 0.16063 0.16114 0.16216 0.16397 0.17302 Eigenvalues --- 0.17911 0.20408 0.20955 0.21853 0.22081 Eigenvalues --- 0.22547 0.22805 0.23228 0.24013 0.24237 Eigenvalues --- 0.24609 0.24761 0.24982 0.25005 0.25231 Eigenvalues --- 0.25428 0.25871 0.26175 0.26620 0.27513 Eigenvalues --- 0.28216 0.28712 0.31015 0.32165 0.32523 Eigenvalues --- 0.33196 0.33850 0.34265 0.34453 0.34467 Eigenvalues --- 0.34574 0.34741 0.34910 0.35321 0.35339 Eigenvalues --- 0.35379 0.35403 0.35466 0.35552 0.35605 Eigenvalues --- 0.35689 0.35921 0.35987 0.36246 0.36404 Eigenvalues --- 0.37851 0.41290 0.42015 0.42351 0.42444 Eigenvalues --- 0.43576 0.44667 0.45253 0.45850 0.46076 Eigenvalues --- 0.46581 0.46874 0.47257 0.47481 0.47828 Eigenvalues --- 0.49340 0.49406 0.49753 0.50459 0.52538 Eigenvalues --- 0.53408 0.53987 0.55638 0.56726 0.61523 Eigenvalues --- 0.63257 0.67124 1.26486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.49486145D-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: 0.45236 0.54764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.844738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627170 2 9 0 -3.562657 -1.018498 1.751308 3 9 0 -6.953594 -0.906292 -1.480983 4 8 0 -0.769910 0.275790 -1.203422 5 7 0 -2.139033 1.986197 0.764128 6 7 0 1.556388 -1.068332 0.257607 7 7 0 -1.855445 2.696737 -0.349189 8 7 0 -3.726643 3.486160 0.631571 9 7 0 8.613796 0.927590 -1.746025 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873043 -1.582436 0.305175 12 6 0 -1.382058 0.793754 1.068248 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802264 -2.536153 -0.888741 15 6 0 0.489372 -1.405812 0.914326 16 6 0 -3.934345 -0.803634 0.467656 17 6 0 -3.417774 -0.208021 -1.772168 18 6 0 2.655989 -0.964107 1.077920 19 6 0 -5.274483 -0.974169 0.158686 20 6 0 -4.752317 -0.367961 -2.134247 21 6 0 -3.261186 2.458883 1.325367 22 6 0 2.411947 -1.233508 2.402315 23 6 0 -5.660322 -0.748645 -1.156135 24 6 0 3.943139 -0.572107 0.491545 25 6 0 -2.836325 3.584685 -0.383271 26 6 0 5.139640 -0.644969 1.221762 27 6 0 3.983043 -0.109386 -0.833011 28 6 0 6.342568 -0.258802 0.652482 29 6 0 5.180585 0.277940 -1.414146 30 6 0 6.367995 0.206188 -0.671370 31 6 0 7.605738 0.603610 -1.263663 32 1 0 -1.530981 -2.008818 1.069283 33 1 0 -0.331581 1.063811 1.198872 34 1 0 -1.765728 0.383482 2.000955 35 1 0 -0.133831 -2.135167 -1.652075 36 1 0 -1.794023 -2.674807 -1.327217 37 1 0 -0.424422 -3.511161 -0.570253 38 1 0 -0.985532 1.225423 -1.277879 39 1 0 -2.686376 0.083493 -2.517741 40 1 0 -5.988707 -1.269858 0.918422 41 1 0 -5.088745 -0.202502 -3.151995 42 1 0 -3.687313 2.036012 2.224064 43 1 0 3.095248 -1.209146 3.239872 44 1 0 -2.900765 4.328125 -1.165685 45 1 0 5.137253 -1.017277 2.241182 46 1 0 3.057612 -0.056103 -1.396344 47 1 0 7.264180 -0.319501 1.222278 48 1 0 5.204262 0.637656 -2.437866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545611 4.266737 6.301770 0.000000 5 N 4.998347 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687276 3.058256 4.821084 7 N 5.869764 4.596698 6.344597 2.787308 1.350838 8 N 7.094587 4.644637 5.845488 4.734548 2.188142 9 N 9.345221 12.817356 15.677277 9.421953 11.092559 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593736 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110098 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255235 9.944617 4.298679 5.638705 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140098 4.557618 21 C 5.884024 3.516318 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040192 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079830 6.603941 25 C 7.016562 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453843 7.753164 27 C 4.966851 8.027626 10.984761 4.782900 6.664994 28 C 6.077123 9.994901 13.481797 7.370041 8.774397 29 C 6.285555 9.388563 12.192013 5.954225 7.825588 30 C 6.759503 10.295003 13.392455 7.158046 8.809008 31 C 8.184047 11.681367 14.639030 8.382278 10.049082 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241526 3.883432 7.410397 2.565955 2.075255 34 H 3.293387 2.292777 6.379762 3.357273 2.058590 35 H 4.400748 4.958509 6.931708 2.533496 5.181169 36 H 4.822399 3.917747 5.456415 3.125725 5.120323 37 H 3.893455 4.631580 7.088361 3.855030 5.911126 38 H 5.145132 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577325 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780839 3.093391 5.749184 4.832937 2.128630 43 H 2.449392 6.824944 11.106639 6.073495 6.613413 44 H 7.958237 6.126445 6.627516 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959302 8.009175 46 H 4.893372 7.393367 10.047598 3.846725 5.986965 47 H 6.780742 10.862268 14.484372 8.413381 9.692604 48 H 7.109460 9.856515 12.292797 6.111099 8.123750 6 7 8 9 10 6 N 0.000000 7 N 5.117085 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602976 10.709157 12.825197 0.000000 10 C 3.191225 2.945104 4.383108 10.308141 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571970 2.419622 3.596779 10.385333 1.549793 13 C 4.631443 3.311421 4.125868 11.733498 1.531781 14 C 3.005304 5.365021 6.865246 10.069491 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858980 2.570162 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832237 5.042153 4.744888 14.146693 3.860733 20 C 6.783159 4.579375 4.853453 13.434364 3.840038 21 C 6.065508 2.199277 1.324123 12.360968 3.507293 22 C 2.314959 6.420922 7.943116 7.768012 4.753076 23 C 7.360827 5.196047 4.986841 14.384303 4.326838 24 C 2.448988 6.709378 8.678404 5.391739 5.484820 25 C 6.430958 1.323532 1.353616 11.833111 4.039379 26 C 3.734772 7.909874 9.799262 4.832232 6.781737 27 C 2.828017 6.495873 8.632046 4.832472 5.530525 28 C 4.870193 8.771885 10.743099 3.509821 7.876742 29 C 4.212126 7.516011 9.685883 3.509862 6.824110 30 C 5.063493 8.598349 10.693811 2.592089 7.897770 31 C 6.457885 9.733008 11.845838 1.163537 9.214005 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999407 2.717555 4.209044 9.418639 2.165580 34 H 4.022870 3.298845 3.917526 11.048549 2.202772 35 H 2.764392 5.292331 7.051430 9.268780 2.819095 36 H 4.039515 5.460202 6.747547 11.021586 2.763156 37 H 3.252134 6.374535 7.830169 10.137768 3.497060 38 H 3.752384 1.945246 4.033686 9.615350 1.929747 39 H 5.199068 3.496014 4.751680 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005371 4.724257 41 H 7.518833 5.168708 5.456823 13.820763 4.711593 42 H 6.403148 3.227062 2.154185 12.973338 3.908267 43 H 3.358843 7.255801 8.682588 7.738165 5.766174 44 H 7.142389 2.102567 2.149676 12.020214 4.873405 45 H 4.093869 8.330771 10.071765 5.636194 7.082069 46 H 2.452311 5.728245 7.917460 5.653417 4.738591 47 H 5.836970 9.733178 11.646037 3.491063 8.862114 48 H 4.845921 7.644727 9.863898 3.491079 7.148800 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404088 5.861207 4.277686 2.217227 19 C 4.445686 4.370792 2.449858 4.851560 5.829179 20 C 4.740727 4.792097 2.440266 4.674961 6.151929 21 C 4.803778 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527738 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680272 8.288282 6.583086 4.722117 27 C 5.200665 5.763225 6.971321 5.365768 4.115780 28 C 7.344227 7.807085 9.382639 7.655738 5.970268 29 C 6.562276 7.035383 8.236761 6.632469 5.501298 30 C 7.522331 7.964599 9.362874 7.679864 6.298507 31 C 8.895492 9.287327 10.656647 8.982938 7.708701 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568327 43 H 4.949659 5.364124 7.153277 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339652 6.867097 8.570007 6.883405 4.849155 46 H 4.546966 5.148508 6.111434 4.615945 3.709011 47 H 8.285559 8.718973 10.374758 8.627715 6.868255 48 H 7.027568 7.463030 8.476437 6.967869 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090430 6.840398 4.147331 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602941 4.080654 7.279567 5.198219 4.728674 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053494 7.460821 2.478564 9.350567 8.835530 28 C 10.293005 10.057126 3.777475 11.649526 11.440028 29 C 9.369788 8.619519 3.758545 10.646596 9.979893 30 C 10.414190 9.856197 4.267154 11.731562 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612846 5.446800 5.718615 34 H 2.909150 4.161200 4.713764 4.189097 5.155994 35 H 4.550841 3.809541 4.075211 5.572529 4.968493 36 H 3.362118 2.986567 5.339829 4.148937 3.837231 37 H 4.552749 4.616870 4.323527 5.521845 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591101 7.109982 3.980714 5.090009 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483707 4.605621 7.994936 5.958424 5.139999 45 H 9.245806 9.484217 2.740927 10.618046 10.833724 46 H 7.274665 6.488062 2.666037 8.525536 7.850907 47 H 11.234358 11.094290 4.655296 12.600710 12.476570 48 H 9.697088 8.688949 4.628185 10.915317 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860309 2.536345 9.745382 0.000000 25 C 2.089828 7.649760 5.229725 8.000335 0.000000 26 C 8.956479 3.029917 11.059128 1.403617 9.169630 27 C 7.983324 3.768200 9.669930 1.403621 7.768669 28 C 10.003533 4.411548 12.148268 2.425143 10.004861 29 C 9.139198 4.951283 10.892461 2.426007 8.733161 30 C 10.088743 5.212542 12.075890 2.799651 9.809014 31 C 11.324097 6.617391 13.335235 4.228203 10.894888 32 H 4.797869 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631390 3.889951 34 H 2.645771 4.497634 5.139726 5.981859 4.132603 35 H 6.304824 4.871555 5.719310 4.864149 6.452135 36 H 5.961841 5.803183 4.322920 6.375286 6.415502 37 H 6.876193 4.697750 5.948899 5.370386 7.496884 38 H 3.671092 5.579698 5.075966 5.536585 3.129197 39 H 4.554379 7.206549 3.375023 7.309999 4.103266 40 H 4.637724 8.530782 2.164090 9.965473 5.932833 41 H 5.519938 9.390086 2.146725 9.746124 5.204038 42 H 1.080769 6.922608 4.803418 8.247891 3.149725 43 H 7.584459 1.081201 9.808004 2.945852 8.443432 44 H 3.135173 8.478638 5.778308 8.578911 1.081216 45 H 9.135436 2.738615 11.322612 2.164559 9.573074 46 H 7.325304 4.029017 8.748696 2.148149 7.001439 47 H 10.886385 5.076619 13.148527 3.409852 10.947175 48 H 9.441536 5.892846 11.027413 3.411071 8.806667 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134413 8.076451 7.512775 8.386296 33 H 5.731904 4.911306 6.825842 6.150564 7.008399 34 H 7.024882 6.428270 8.244718 7.741144 8.563306 35 H 6.187820 4.660827 7.125691 5.841465 6.979790 36 H 7.661149 6.340356 8.715526 7.574392 8.680369 37 H 6.510389 5.573766 7.606910 6.818031 7.743762 38 H 6.874904 5.163948 7.722063 6.239975 7.448561 39 H 8.704084 6.881619 9.575454 7.946371 9.241525 40 H 11.150005 10.190683 12.375512 11.514757 12.545687 41 H 11.133076 9.363958 12.047910 10.426413 11.729341 42 H 9.279406 8.531284 10.408389 9.745101 10.622666 43 H 2.927560 4.311152 4.259440 5.312245 5.292624 44 H 9.750881 8.196890 10.477826 9.042895 10.156015 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323275 3.300970 0.000000 34 H 9.926257 2.578026 1.778472 0.000000 35 H 8.219044 3.061663 4.289576 4.727717 0.000000 36 H 9.955278 2.501188 4.743113 4.520029 1.775663 37 H 9.049620 2.483865 4.905995 4.855765 1.774300 38 H 8.613755 4.033237 2.566723 3.473950 3.486973 39 H 10.381274 4.310388 4.507693 4.621277 3.491034 40 H 13.895334 4.521078 6.125988 4.662506 6.452580 41 H 12.859453 5.808584 6.569947 6.159441 5.525951 42 H 11.905840 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590770 5.263123 5.934274 44 H 11.147566 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943525 7.047764 6.647665 46 H 4.597639 5.563056 4.413160 5.916036 3.817487 47 H 2.673705 8.957235 7.720731 9.090641 8.141812 48 H 2.673388 8.041605 6.637246 8.267315 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672332 2.394605 0.000000 40 H 4.961064 6.180684 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195802 7.016110 4.496697 5.224837 4.234371 43 H 6.849192 5.674892 6.556674 8.261247 9.376090 44 H 7.091688 8.242646 3.647940 4.459924 6.724307 45 H 7.970160 6.712366 7.409588 9.223244 11.207162 46 H 5.513687 4.974375 4.243036 5.854094 9.416327 47 H 9.700434 8.515542 8.757586 10.637844 13.290392 48 H 7.821888 7.237592 6.324918 7.910477 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409184 4.166874 9.274831 0.000000 45 H 11.589705 9.337871 2.281224 10.236689 0.000000 46 H 8.334679 7.935888 4.777596 7.401143 4.298879 47 H 13.105064 11.246654 4.716158 11.429300 2.459446 48 H 10.351900 10.136523 6.332088 8.996081 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699290894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156705434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2954 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1275 578. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001247 -0.000001734 -0.000001406 2 9 0.000000838 -0.000001206 0.000001007 3 9 -0.000000672 0.000000883 0.000002691 4 8 -0.000000536 0.000000776 0.000000575 5 7 0.000000469 -0.000000568 0.000002250 6 7 0.000000180 -0.000000158 -0.000001363 7 7 -0.000000251 0.000000201 0.000002713 8 7 0.000000273 -0.000000391 0.000003967 9 7 -0.000000797 0.000001245 -0.000003410 10 6 -0.000000028 0.000000051 0.000000581 11 6 0.000000193 -0.000000222 -0.000000590 12 6 0.000000507 -0.000000720 0.000001200 13 6 -0.000000184 0.000000256 0.000001166 14 6 -0.000000388 0.000000552 -0.000001249 15 6 0.000000410 -0.000000628 -0.000001127 16 6 0.000000229 -0.000000382 0.000001417 17 6 -0.000000847 0.000001118 0.000001435 18 6 0.000000590 -0.000000689 -0.000001819 19 6 0.000000081 -0.000000173 0.000001841 20 6 -0.000001014 0.000001331 0.000002021 21 6 0.000000585 -0.000000925 0.000003191 22 6 0.000001165 -0.000001554 -0.000002005 23 6 -0.000000495 0.000000690 0.000002177 24 6 0.000000165 -0.000000305 -0.000002216 25 6 -0.000000213 0.000000183 0.000003761 26 6 0.000000571 -0.000000770 -0.000002822 27 6 -0.000000366 0.000000579 -0.000001882 28 6 0.000000335 -0.000000387 -0.000003110 29 6 -0.000000711 0.000000976 -0.000002213 30 6 -0.000000307 0.000000493 -0.000002810 31 6 -0.000000581 0.000000898 -0.000003145 32 1 0.000000531 -0.000000732 -0.000000579 33 1 0.000000555 -0.000000813 0.000000883 34 1 0.000000934 -0.000001360 0.000001123 35 1 -0.000000730 0.000001079 -0.000001328 36 1 -0.000000590 0.000000837 -0.000000895 37 1 -0.000000218 0.000000357 -0.000002087 38 1 -0.000000615 0.000000810 0.000001297 39 1 -0.000001166 0.000001614 0.000001341 40 1 0.000000457 -0.000000685 0.000002007 41 1 -0.000001458 0.000002002 0.000002291 42 1 0.000001006 -0.000001543 0.000003148 43 1 0.000001538 -0.000002112 -0.000002215 44 1 -0.000000588 0.000000706 0.000004257 45 1 0.000001080 -0.000001440 -0.000003042 46 1 -0.000000629 0.000000948 -0.000001442 47 1 0.000000587 -0.000000748 -0.000003585 48 1 -0.000001141 0.000001660 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001464 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 0.000000020 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 DE= -1.05D-11 DEPred=-2.84D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00141 0.00259 0.00325 0.00365 0.00654 Eigenvalues --- 0.00690 0.01021 0.01233 0.01494 0.01544 Eigenvalues --- 0.01825 0.01906 0.01929 0.02052 0.02062 Eigenvalues --- 0.02124 0.02130 0.02160 0.02174 0.02178 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02234 Eigenvalues --- 0.02245 0.02256 0.02268 0.02279 0.02461 Eigenvalues --- 0.02495 0.02511 0.02738 0.03120 0.04066 Eigenvalues --- 0.04908 0.05141 0.05434 0.05611 0.05666 Eigenvalues --- 0.05682 0.05962 0.06265 0.06700 0.06991 Eigenvalues --- 0.07866 0.08537 0.08873 0.09237 0.12498 Eigenvalues --- 0.13869 0.14912 0.15626 0.15944 0.15986 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16019 Eigenvalues --- 0.16029 0.16106 0.16204 0.16394 0.17314 Eigenvalues --- 0.17887 0.20407 0.20970 0.21820 0.22075 Eigenvalues --- 0.22530 0.22841 0.23073 0.23794 0.24222 Eigenvalues --- 0.24559 0.24745 0.24971 0.25003 0.25186 Eigenvalues --- 0.25407 0.25819 0.26169 0.26489 0.27464 Eigenvalues --- 0.28205 0.28715 0.30991 0.32027 0.32402 Eigenvalues --- 0.33236 0.33554 0.34268 0.34422 0.34456 Eigenvalues --- 0.34561 0.34642 0.34902 0.35217 0.35333 Eigenvalues --- 0.35357 0.35392 0.35455 0.35552 0.35554 Eigenvalues --- 0.35652 0.35909 0.35962 0.36234 0.36508 Eigenvalues --- 0.37332 0.40911 0.41867 0.42305 0.42343 Eigenvalues --- 0.43578 0.44607 0.45151 0.45419 0.45835 Eigenvalues --- 0.46490 0.46653 0.47034 0.47472 0.47787 Eigenvalues --- 0.48764 0.49340 0.49696 0.50196 0.52600 Eigenvalues --- 0.53328 0.53964 0.55340 0.56661 0.61346 Eigenvalues --- 0.63131 0.67082 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.66749133D-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: 0.75865 0.24135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 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0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 -0.00000 -0.00000 -3.13631 D81 0.00083 0.00000 0.00000 -0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 -0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96783 0.00000 0.00001 0.00000 0.00001 -2.96782 D90 0.17580 0.00000 0.00001 0.00000 0.00001 0.17581 D91 0.18831 0.00000 0.00001 0.00000 0.00001 0.18833 D92 -2.95125 0.00000 0.00001 0.00000 0.00001 -2.95123 D93 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 -0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 -0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 -0.00000 0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.276293D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632816 2.627171 2 9 0 -3.562657 -1.018496 1.751310 3 9 0 -6.953594 -0.906295 -1.480981 4 8 0 -0.769910 0.275789 -1.203422 5 7 0 -2.139033 1.986198 0.764125 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855444 2.696737 -0.349192 8 7 0 -3.726643 3.486161 0.631565 9 7 0 8.613796 0.927593 -1.746024 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873043 -1.582435 0.305177 12 6 0 -1.382058 0.793755 1.068247 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802264 -2.536154 -0.888738 15 6 0 0.489372 -1.405811 0.914328 16 6 0 -3.934345 -0.803633 0.467657 17 6 0 -3.417774 -0.208023 -1.772167 18 6 0 2.655989 -0.964107 1.077921 19 6 0 -5.274483 -0.974169 0.158687 20 6 0 -4.752317 -0.367964 -2.134246 21 6 0 -3.261187 2.458885 1.325363 22 6 0 2.411947 -1.233507 2.402316 23 6 0 -5.660322 -0.748647 -1.156134 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836324 3.584685 -0.383276 26 6 0 5.139642 -0.644982 1.221757 27 6 0 3.983041 -0.109373 -0.833006 28 6 0 6.342570 -0.258814 0.652478 29 6 0 5.180582 0.277954 -1.414141 30 6 0 6.367995 0.206189 -0.671369 31 6 0 7.605738 0.603611 -1.263662 32 1 0 -1.530981 -2.008817 1.069285 33 1 0 -0.331581 1.063812 1.198871 34 1 0 -1.765728 0.383485 2.000955 35 1 0 -0.133831 -2.135169 -1.652072 36 1 0 -1.794023 -2.674809 -1.327213 37 1 0 -0.424423 -3.511162 -0.570249 38 1 0 -0.985532 1.225422 -1.277881 39 1 0 -2.686376 0.083490 -2.517741 40 1 0 -5.988707 -1.269857 0.918423 41 1 0 -5.088745 -0.202506 -3.151995 42 1 0 -3.687314 2.036014 2.224060 43 1 0 3.095249 -1.209145 3.239873 44 1 0 -2.900764 4.328124 -1.165691 45 1 0 5.137256 -1.017302 2.241174 46 1 0 3.057608 -0.056080 -1.396336 47 1 0 7.264183 -0.319524 1.222270 48 1 0 5.204258 0.637680 -2.437857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998348 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821084 7 N 5.869765 4.596699 6.344598 2.787308 1.350838 8 N 7.094589 4.644637 5.845488 4.734547 2.188142 9 N 9.345221 12.817355 15.677277 9.421953 11.092557 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110098 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255235 9.944617 4.298680 5.638706 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884026 3.516317 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040192 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079830 6.603941 25 C 7.016563 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453845 7.753170 27 C 4.966851 8.027624 10.984760 4.782897 6.664986 28 C 6.077123 9.994902 13.481797 7.370043 8.774402 29 C 6.285555 9.388562 12.192012 5.954222 7.825580 30 C 6.759502 10.295003 13.392454 7.158045 8.809007 31 C 8.184047 11.681367 14.639030 8.382277 10.049081 32 H 2.797424 2.360847 6.092959 3.311170 4.052529 33 H 3.241527 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292777 6.379762 3.357273 2.058590 35 H 4.400747 4.958509 6.931708 2.533496 5.181169 36 H 4.822399 3.917747 5.456415 3.125725 5.120323 37 H 3.893454 4.631580 7.088360 3.855031 5.911125 38 H 5.145133 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369099 42 H 5.780841 3.093390 5.749183 4.832937 2.128631 43 H 2.449392 6.824945 11.106639 6.073495 6.613414 44 H 7.958238 6.126446 6.627517 4.578579 3.128744 45 H 4.435290 8.713694 12.651302 6.959306 8.009187 46 H 4.893371 7.393363 10.047597 3.846719 5.986950 47 H 6.780742 10.862270 14.484373 8.413384 9.692612 48 H 7.109459 9.856512 12.292796 6.111094 8.123738 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602977 10.709155 12.825195 0.000000 10 C 3.191224 2.945105 4.383107 10.308141 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571970 2.419622 3.596779 10.385332 1.549793 13 C 4.631443 3.311421 4.125868 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858980 2.570162 17 C 5.440810 3.592126 4.418181 12.085073 2.544934 18 C 1.375826 5.982596 7.793722 6.859202 4.382410 19 C 6.832236 5.042154 4.744888 14.146692 3.860733 20 C 6.783159 4.579376 4.853452 13.434364 3.840038 21 C 6.065508 2.199277 1.324123 12.360966 3.507293 22 C 2.314959 6.420923 7.943118 7.768011 4.753076 23 C 7.360827 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709378 8.678404 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833109 4.039379 26 C 3.734771 7.909880 9.799270 4.832232 6.781739 27 C 2.828018 6.495864 8.632037 4.832472 5.530522 28 C 4.870192 8.771891 10.743106 3.509821 7.876744 29 C 4.212127 7.516003 9.685875 3.509862 6.824108 30 C 5.063493 8.598348 10.693810 2.592089 7.897770 31 C 6.457886 9.733006 11.845836 1.163537 9.214004 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999407 2.717554 4.209044 9.418638 2.165580 34 H 4.022870 3.298845 3.917527 11.048548 2.202772 35 H 2.764392 5.292331 7.051429 9.268782 2.819095 36 H 4.039515 5.460202 6.747546 11.021587 2.763156 37 H 3.252135 6.374535 7.830169 10.137770 3.497060 38 H 3.752384 1.945245 4.033685 9.615350 1.929747 39 H 5.199068 3.496014 4.751679 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005371 4.724257 41 H 7.518833 5.168709 5.456822 13.820764 4.711593 42 H 6.403149 3.227062 2.154185 12.973337 3.908267 43 H 3.358842 7.255802 8.682590 7.738164 5.766174 44 H 7.142389 2.102567 2.149676 12.020212 4.873404 45 H 4.093868 8.330783 10.071779 5.636194 7.082073 46 H 2.452314 5.728228 7.917444 5.653417 4.738586 47 H 5.836969 9.733187 11.646048 3.491064 8.862117 48 H 4.845922 7.644713 9.863883 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404088 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851560 5.829179 20 C 4.740726 4.792097 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527738 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680277 8.288284 6.583082 4.722116 27 C 5.200666 5.763219 6.971320 5.365773 4.115781 28 C 7.344227 7.807089 9.382640 7.655735 5.970267 29 C 6.562277 7.035378 8.236759 6.632474 5.501298 30 C 7.522331 7.964598 9.362874 7.679864 6.298507 31 C 8.895492 9.287326 10.656647 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711552 6.238409 5.568327 43 H 4.949660 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339650 6.867106 8.570009 6.883398 4.849153 46 H 4.546968 5.148497 6.111430 4.615954 3.709012 47 H 8.285557 8.718979 10.374760 8.627710 6.868254 48 H 7.027570 7.463021 8.476434 6.967877 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840399 4.147330 4.709930 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085561 25 C 4.602941 4.080654 7.279567 5.198219 4.728674 26 C 9.106651 9.076557 2.508199 10.473418 10.449419 27 C 8.053492 7.460819 2.478564 9.350566 8.835529 28 C 10.293006 10.057127 3.777475 11.649527 11.440029 29 C 9.369786 8.619518 3.758545 10.646595 9.979892 30 C 10.414189 9.856197 4.267154 11.731562 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755102 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612847 5.446800 5.718615 34 H 2.909150 4.161200 4.713765 4.189097 5.155994 35 H 4.550840 3.809540 4.075211 5.572528 4.968492 36 H 3.362118 2.986567 5.339829 4.148937 3.837230 37 H 4.552748 4.616870 4.323527 5.521845 5.572831 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591099 7.109983 3.980713 5.090008 43 H 7.567352 8.279025 2.219691 8.921958 9.548457 44 H 5.483707 4.605621 7.994936 5.958425 5.139999 45 H 9.245809 9.484218 2.740926 10.618047 10.833725 46 H 7.274662 6.488059 2.666037 8.525533 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476571 48 H 9.697085 8.688947 4.628184 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860310 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229726 8.000335 0.000000 26 C 8.956487 3.029917 11.059129 1.403617 9.169638 27 C 7.983317 3.768199 9.669929 1.403621 7.768659 28 C 10.003540 4.411548 12.148268 2.425143 10.004867 29 C 9.139190 4.951282 10.892460 2.426007 8.733152 30 C 10.088742 5.212541 12.075890 2.799651 9.809013 31 C 11.324096 6.617391 13.335235 4.228203 10.894886 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631390 3.889952 34 H 2.645771 4.497636 5.139726 5.981859 4.132603 35 H 6.304824 4.871555 5.719309 4.864149 6.452135 36 H 5.961840 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948898 5.370386 7.496883 38 H 3.671092 5.579699 5.075966 5.536585 3.129197 39 H 4.554378 7.206549 3.375023 7.309999 4.103266 40 H 4.637724 8.530783 2.164090 9.965473 5.932833 41 H 5.519937 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922611 4.803416 8.247892 3.149725 43 H 7.584462 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478639 5.778308 8.578911 1.081216 45 H 9.135449 2.738617 11.322613 2.164558 9.573087 46 H 7.325289 4.029015 8.748694 2.148149 7.001421 47 H 10.886395 5.076620 13.148528 3.409852 10.947186 48 H 9.441523 5.892845 11.027412 3.411071 8.806651 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134414 8.076450 7.512776 8.386296 33 H 5.731910 4.911299 6.825847 6.150557 7.008398 34 H 7.024887 6.428265 8.244722 7.741140 8.563306 35 H 6.187817 4.660832 7.125688 5.841470 6.979791 36 H 7.661146 6.340360 8.715524 7.574397 8.680370 37 H 6.510383 5.573773 7.606905 6.818037 7.743763 38 H 6.874908 5.163943 7.722067 6.239970 7.448560 39 H 8.704085 6.881617 9.575455 7.946370 9.241525 40 H 11.150006 10.190682 12.375513 11.514756 12.545686 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279413 8.531277 10.408395 9.745095 10.622665 43 H 2.927561 4.311150 4.259441 5.312243 5.292623 44 H 9.750889 8.196880 10.477832 9.042885 10.156013 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323274 3.300970 0.000000 34 H 9.926256 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289577 4.727717 0.000000 36 H 9.955279 2.501188 4.743113 4.520029 1.775663 37 H 9.049622 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473949 3.486973 39 H 10.381274 4.310388 4.507693 4.621277 3.491034 40 H 13.895334 4.521077 6.125989 4.662506 6.452580 41 H 12.859453 5.808584 6.569947 6.159441 5.525950 42 H 11.905839 4.726937 3.641035 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263125 5.934274 44 H 11.147564 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842647 5.943536 7.047773 6.647658 46 H 4.597639 5.563058 4.413146 5.916026 3.817499 47 H 2.673705 8.957233 7.720739 9.090648 8.141808 48 H 2.673388 8.041607 6.637236 8.267307 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672331 2.394605 0.000000 40 H 4.961063 6.180684 6.006824 4.954207 0.000000 41 H 4.505252 6.274434 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496696 5.224836 4.234369 43 H 6.849192 5.674892 6.556675 8.261248 9.376090 44 H 7.091687 8.242646 3.647940 4.459924 6.724308 45 H 7.970154 6.712355 7.409594 9.223245 11.207164 46 H 5.513695 4.974388 4.243025 5.854091 9.416325 47 H 9.700430 8.515535 8.757592 10.637845 13.290394 48 H 7.821895 7.237602 6.324910 7.910475 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432979 7.587232 0.000000 44 H 5.409184 4.166874 9.274832 0.000000 45 H 11.589705 9.337884 2.281228 10.236702 0.000000 46 H 8.334677 7.935874 4.777594 7.401124 4.298879 47 H 13.105065 11.246664 4.716160 11.429311 2.459446 48 H 10.351899 10.136512 6.332085 8.996064 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699325351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156739839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001261 -0.000001740 -0.000001387 2 9 0.000000845 -0.000001205 0.000001020 3 9 -0.000000678 0.000000883 0.000002690 4 8 -0.000000553 0.000000765 0.000000583 5 7 0.000000353 -0.000000530 0.000002311 6 7 0.000000149 -0.000000168 -0.000001390 7 7 -0.000000187 0.000000190 0.000002678 8 7 0.000000278 -0.000000474 0.000004053 9 7 -0.000000856 0.000001216 -0.000003383 10 6 -0.000000041 0.000000029 0.000000578 11 6 0.000000164 -0.000000206 -0.000000606 12 6 0.000000502 -0.000000737 0.000001203 13 6 -0.000000209 0.000000260 0.000001153 14 6 -0.000000379 0.000000560 -0.000001263 15 6 0.000000458 -0.000000610 -0.000001147 16 6 0.000000248 -0.000000369 0.000001352 17 6 -0.000000817 0.000001114 0.000001493 18 6 0.000000545 -0.000000688 -0.000001847 19 6 0.000000089 -0.000000178 0.000001850 20 6 -0.000000991 0.000001338 0.000002014 21 6 0.000000599 -0.000000927 0.000003198 22 6 0.000001153 -0.000001568 -0.000001946 23 6 -0.000000517 0.000000684 0.000002195 24 6 0.000000226 -0.000000297 -0.000002199 25 6 -0.000000208 0.000000202 0.000003727 26 6 0.000000554 -0.000000759 -0.000002822 27 6 -0.000000382 0.000000562 -0.000001877 28 6 0.000000307 -0.000000396 -0.000003033 29 6 -0.000000741 0.000000965 -0.000002260 30 6 -0.000000365 0.000000478 -0.000002791 31 6 -0.000000415 0.000000959 -0.000003224 32 1 0.000000529 -0.000000735 -0.000000573 33 1 0.000000559 -0.000000806 0.000000883 34 1 0.000000940 -0.000001352 0.000001110 35 1 -0.000000740 0.000001073 -0.000001315 36 1 -0.000000584 0.000000838 -0.000000892 37 1 -0.000000217 0.000000356 -0.000002086 38 1 -0.000000603 0.000000823 0.000001290 39 1 -0.000001172 0.000001615 0.000001342 40 1 0.000000456 -0.000000686 0.000002001 41 1 -0.000001465 0.000002005 0.000002282 42 1 0.000001029 -0.000001522 0.000003101 43 1 0.000001537 -0.000002112 -0.000002214 44 1 -0.000000585 0.000000721 0.000004237 45 1 0.000001078 -0.000001417 -0.000003047 46 1 -0.000000632 0.000000930 -0.000001449 47 1 0.000000602 -0.000000726 -0.000003586 48 1 -0.000001125 0.000001644 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000018 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= 8.19D-12 DEPred=-2.28D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00120 0.00238 0.00355 0.00380 0.00659 Eigenvalues --- 0.00684 0.01016 0.01256 0.01494 0.01544 Eigenvalues --- 0.01828 0.01909 0.01931 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02176 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02236 Eigenvalues --- 0.02245 0.02256 0.02270 0.02282 0.02463 Eigenvalues --- 0.02493 0.02512 0.02739 0.03113 0.04057 Eigenvalues --- 0.04908 0.05122 0.05450 0.05628 0.05666 Eigenvalues --- 0.05682 0.05963 0.06264 0.06700 0.07001 Eigenvalues --- 0.07868 0.08336 0.08875 0.09233 0.12568 Eigenvalues --- 0.14187 0.14904 0.15602 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16007 0.16012 0.16025 Eigenvalues --- 0.16054 0.16109 0.16205 0.16396 0.17301 Eigenvalues --- 0.17912 0.20417 0.21012 0.21785 0.22034 Eigenvalues --- 0.22520 0.22812 0.23132 0.23929 0.24216 Eigenvalues --- 0.24551 0.24747 0.24976 0.25007 0.25213 Eigenvalues --- 0.25477 0.25861 0.26158 0.26591 0.27492 Eigenvalues --- 0.28222 0.28736 0.31012 0.32126 0.32493 Eigenvalues --- 0.33195 0.33927 0.34280 0.34454 0.34462 Eigenvalues --- 0.34573 0.34695 0.34913 0.35303 0.35339 Eigenvalues --- 0.35377 0.35403 0.35463 0.35552 0.35595 Eigenvalues --- 0.35677 0.35916 0.35984 0.36209 0.36494 Eigenvalues --- 0.37666 0.41241 0.42039 0.42231 0.42346 Eigenvalues --- 0.43579 0.44629 0.45179 0.45798 0.45994 Eigenvalues --- 0.46583 0.46885 0.47210 0.47485 0.47801 Eigenvalues --- 0.49277 0.49379 0.49668 0.50408 0.52589 Eigenvalues --- 0.53217 0.53847 0.55462 0.56684 0.61526 Eigenvalues --- 0.63254 0.67122 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.31614816D-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= 1.19786270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.065570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632797 2.627170 2 9 0 -3.562661 -1.018514 1.751300 3 9 0 -6.953587 -0.906296 -1.481003 4 8 0 -0.769908 0.275811 -1.203408 5 7 0 -2.139049 1.986196 0.764149 6 7 0 1.556393 -1.068329 0.257605 7 7 0 -1.855459 2.696747 -0.349160 8 7 0 -3.726671 3.486145 0.631592 9 7 0 8.613809 0.927546 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582428 0.305172 12 6 0 -1.382068 0.793754 1.068263 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802258 -2.536136 -0.888750 15 6 0 0.489375 -1.405803 0.914324 16 6 0 -3.934345 -0.803641 0.467647 17 6 0 -3.417769 -0.208006 -1.772169 18 6 0 2.655992 -0.964099 1.077919 19 6 0 -5.274481 -0.974179 0.158671 20 6 0 -4.752309 -0.367949 -2.134254 21 6 0 -3.261210 2.458867 1.325384 22 6 0 2.411947 -1.233491 2.402316 23 6 0 -5.660316 -0.748646 -1.156149 24 6 0 3.943144 -0.572107 0.491542 25 6 0 -2.836347 3.584686 -0.383242 26 6 0 5.139639 -0.644927 1.221773 27 6 0 3.983057 -0.109439 -0.833032 28 6 0 6.342568 -0.258771 0.652490 29 6 0 5.180600 0.277877 -1.414171 30 6 0 6.368005 0.206166 -0.671381 31 6 0 7.605750 0.603576 -1.263678 32 1 0 -1.530976 -2.008817 1.069278 33 1 0 -0.331593 1.063816 1.198892 34 1 0 -1.765739 0.383474 2.000966 35 1 0 -0.133828 -2.135142 -1.652082 36 1 0 -1.794016 -2.674792 -1.327225 37 1 0 -0.424410 -3.511144 -0.570269 38 1 0 -0.985535 1.225443 -1.277860 39 1 0 -2.686370 0.083519 -2.517737 40 1 0 -5.988707 -1.269879 0.918402 41 1 0 -5.088735 -0.202482 -3.152002 42 1 0 -3.687339 2.035985 2.224075 43 1 0 3.095247 -1.209127 3.239874 44 1 0 -2.900788 4.328132 -1.165651 45 1 0 5.137246 -1.017191 2.241210 46 1 0 3.057630 -0.056187 -1.396376 47 1 0 7.264175 -0.319437 1.222298 48 1 0 5.204284 0.637551 -2.437905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545600 4.266736 6.301771 0.000000 5 N 4.998333 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869748 4.596698 6.344595 2.787309 1.350838 8 N 7.094573 4.644631 5.845475 4.734546 2.188142 9 N 9.345223 12.817370 15.677278 9.421961 11.092599 10 C 3.815764 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593723 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110093 6.391087 2.829683 4.997056 15 C 1.749178 4.155660 7.834844 2.983020 4.293811 16 C 5.235030 1.353545 3.594940 3.737821 3.330794 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255241 9.944618 4.298676 5.638715 19 C 6.554760 2.338538 2.347879 4.869180 4.354464 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884012 3.516313 5.730076 4.167386 1.340765 22 C 1.712524 6.013815 10.143986 5.040182 5.810468 23 C 7.505984 3.595308 1.342733 4.996783 4.854505 24 C 3.975730 7.623869 11.078870 5.079830 6.603961 25 C 7.016547 5.125744 6.190773 3.986414 2.087559 26 C 4.702747 8.726396 12.394330 6.453836 7.753162 27 C 4.966853 8.027642 10.984763 4.782914 6.665047 28 C 6.077124 9.994906 13.481796 7.370037 8.774404 29 C 6.285557 9.388580 12.192014 5.954239 7.825643 30 C 6.759504 10.295015 13.392455 7.158051 8.809041 31 C 8.184049 11.681380 14.639030 8.382285 10.049120 32 H 2.797427 2.360846 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410396 2.565953 2.075254 34 H 3.293375 2.292778 6.379763 3.357273 2.058590 35 H 4.400755 4.958504 6.931698 2.533496 5.181169 36 H 4.822405 3.917739 5.456408 3.125730 5.120322 37 H 3.893467 4.631577 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340601 0.976647 2.465591 39 H 6.426991 4.495224 4.501521 2.331794 3.832821 40 H 6.972946 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369096 42 H 5.780828 3.093384 5.749173 4.832935 2.128630 43 H 2.449391 6.824948 11.106639 6.073484 6.613407 44 H 7.958221 6.126442 6.627508 4.578579 3.128744 45 H 4.435289 8.713690 12.651300 6.959289 8.009151 46 H 4.893374 7.393388 10.047602 3.846753 5.987041 47 H 6.780742 10.862271 14.484370 8.413374 9.692598 48 H 7.109462 9.856536 12.292800 6.111121 8.123824 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709198 12.825250 0.000000 10 C 3.191230 2.945105 4.383104 10.308153 0.000000 11 C 2.483687 4.438990 5.825821 10.025356 1.556551 12 C 3.571984 2.419622 3.596779 10.385364 1.549793 13 C 4.631446 3.311420 4.125860 11.733505 1.531781 14 C 3.005299 5.365022 6.865239 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152307 4.297938 12.858990 2.570162 17 C 5.440811 3.592123 4.418171 12.085075 2.544934 18 C 1.375826 5.982603 7.793733 6.859203 4.382412 19 C 6.832239 5.042153 4.744878 14.146699 3.860733 20 C 6.783159 4.579373 4.853440 13.434364 3.840038 21 C 6.065522 2.199277 1.324123 12.361015 3.507290 22 C 2.314959 6.420915 7.943114 7.768015 4.753072 23 C 7.360828 5.196046 4.986828 14.384305 4.326838 24 C 2.448988 6.709396 8.678427 5.391740 5.484826 25 C 6.430971 1.323532 1.353616 11.833160 4.039377 26 C 3.734774 7.909868 9.799262 4.832232 6.781736 27 C 2.828013 6.495928 8.632106 4.832473 5.530542 28 C 4.870194 8.771889 10.743110 3.509821 7.876743 29 C 4.212123 7.516070 9.685949 3.509862 6.824127 30 C 5.063493 8.598382 10.693853 2.592089 7.897779 31 C 6.457885 9.733046 11.845886 1.163537 9.214016 32 H 3.327939 4.925402 5.933570 10.930001 2.141519 33 H 2.999425 2.717554 4.209046 9.418675 2.165580 34 H 4.022884 3.298845 3.917526 11.048579 2.202772 35 H 2.764388 5.292332 7.051423 9.268767 2.819094 36 H 4.039512 5.460203 6.747538 11.021573 2.763157 37 H 3.252124 6.374536 7.830164 10.137743 3.497060 38 H 3.752391 1.945247 4.033684 9.615370 1.929747 39 H 5.199068 3.496012 4.751670 11.357902 2.709197 40 H 7.576662 5.867245 5.274356 15.005379 4.724256 41 H 7.518832 5.168706 5.456810 13.820759 4.711593 42 H 6.403163 3.227062 2.154185 12.973385 3.908263 43 H 3.358842 7.255791 8.682585 7.738170 5.766169 44 H 7.142402 2.102567 2.149676 12.020266 4.873403 45 H 4.093875 8.330743 10.071740 5.636194 7.082062 46 H 2.452304 5.728329 7.917545 5.653417 4.738617 47 H 5.836972 9.733169 11.646034 3.491064 8.862112 48 H 4.845917 7.644809 9.863988 3.491079 7.148823 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486805 17 C 3.560903 3.635333 1.395886 3.611305 4.890576 18 C 3.665179 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503773 6.154459 4.781120 2.437231 23 C 5.074314 5.062648 2.795194 5.183373 6.522071 24 C 4.924541 5.527754 6.982614 5.318031 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153972 6.680272 8.288281 6.583093 4.722119 27 C 5.200662 5.763267 6.971332 5.365743 4.115778 28 C 7.344229 7.807092 9.382640 7.655740 5.970269 29 C 6.562273 7.035426 8.236771 6.632445 5.501296 30 C 7.522330 7.964625 9.362880 7.679852 6.298507 31 C 8.895491 9.287356 10.656654 8.982925 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861021 4.219345 3.076985 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623912 5.704603 3.426535 5.379790 7.007018 42 H 4.969445 2.862397 3.711546 6.238403 5.568329 43 H 4.949659 5.364119 7.153275 5.830697 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339658 6.867080 8.570002 6.883425 4.849160 46 H 4.546960 5.148569 6.111450 4.615904 3.709007 47 H 8.285561 8.718970 10.374756 8.627724 6.868257 48 H 7.027563 7.463085 8.476451 6.967834 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439881 4.090422 6.840411 4.147323 4.709921 22 C 6.648544 7.243171 1.373374 8.011390 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232393 9.085560 25 C 4.602937 4.080647 7.279576 5.198213 4.728665 26 C 9.106651 9.076553 2.508200 10.473418 10.449415 27 C 8.053505 7.460825 2.478564 9.350576 8.835532 28 C 10.293008 10.057123 3.777476 11.649528 11.440025 29 C 9.369800 8.619524 3.758545 10.646605 9.979894 30 C 10.414198 9.856198 4.267154 11.731567 11.230805 31 C 11.753788 11.065043 5.695681 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123340 4.468692 3.612858 5.446800 5.718614 34 H 2.909151 4.161201 4.713775 4.189099 5.155995 35 H 4.550834 3.809534 4.075211 5.572520 4.968484 36 H 3.362110 2.986567 5.339828 4.148929 3.837228 37 H 4.552746 4.616869 4.323522 5.521841 5.572830 38 H 3.982394 2.866161 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846540 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591092 7.109995 3.980704 5.089999 43 H 7.567353 8.279021 2.219692 8.921959 9.548453 44 H 5.483702 4.605613 7.994943 5.958419 5.139990 45 H 9.245804 9.484211 2.740928 10.618045 10.833720 46 H 7.274682 6.488071 2.666037 8.525547 7.850912 47 H 11.234359 11.094286 4.655296 12.600710 12.476565 48 H 9.697103 8.688956 4.628185 10.915328 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860332 2.536345 9.745383 0.000000 25 C 2.089828 7.649755 5.229718 8.000354 0.000000 26 C 8.956480 3.029916 11.059127 1.403617 9.169626 27 C 7.983380 3.768203 9.669935 1.403621 7.768728 28 C 10.003545 4.411547 12.148267 2.425144 10.004868 29 C 9.139258 4.951286 10.892464 2.426007 8.733226 30 C 10.088781 5.212544 12.075892 2.799651 9.809052 31 C 11.324141 6.617394 13.335238 4.228204 10.894933 32 H 4.797864 4.233765 4.857160 5.688928 5.924616 33 H 3.247279 3.775296 6.101354 4.631411 3.889952 34 H 2.645771 4.497634 5.139728 5.981876 4.132603 35 H 6.304820 4.871559 5.719301 4.864145 6.452131 36 H 5.961833 5.803185 4.322914 6.375281 6.415499 37 H 6.876189 4.697754 5.948896 5.370374 7.496881 38 H 3.671091 5.579689 5.075965 5.536591 3.129196 39 H 4.554372 7.206543 3.375023 7.309997 4.103259 40 H 4.637717 8.530786 2.164090 9.965478 5.932828 41 H 5.519928 9.390082 2.146725 9.746121 5.204029 42 H 1.080769 6.922611 4.803407 8.247914 3.149725 43 H 7.584458 1.081201 9.808004 2.945853 8.443424 44 H 3.135173 8.478631 5.778300 8.578930 1.081216 45 H 9.135414 2.738612 11.322610 2.164559 9.573046 46 H 7.325382 4.029021 8.748702 2.148149 7.001526 47 H 10.886383 5.076618 13.148525 3.409852 10.947167 48 H 9.441617 5.892850 11.027419 3.411071 8.806757 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134410 8.076452 7.512772 8.386295 33 H 5.731903 4.911359 6.825850 6.150616 7.008430 34 H 7.024883 6.428309 8.244726 7.741184 8.563332 35 H 6.187829 4.660800 7.125695 5.841438 6.979779 36 H 7.661156 6.340334 8.715529 7.574370 8.680359 37 H 6.510396 5.573725 7.606910 6.817990 7.743741 38 H 6.874896 5.163979 7.722062 6.240006 7.448576 39 H 8.704078 6.881622 9.575449 7.946373 9.241524 40 H 11.150008 10.190692 12.375516 11.514767 12.545694 41 H 11.133072 9.363956 12.047905 10.426410 11.729337 42 H 9.279409 8.531338 10.408402 9.745159 10.622704 43 H 2.927557 4.311158 4.259440 5.312251 5.292628 44 H 9.750876 8.196950 10.477832 9.042962 10.156054 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323310 3.300968 0.000000 34 H 9.926285 2.578025 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727719 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049597 2.483866 4.905997 4.855766 1.774300 38 H 8.613773 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621278 3.491029 40 H 13.895342 4.521079 6.125989 4.662508 6.452572 41 H 12.859449 5.808588 6.569945 6.159442 5.525942 42 H 11.905884 4.726932 3.641036 2.544233 6.711955 43 H 6.626651 5.172324 4.590763 5.263122 5.934279 44 H 11.147613 6.857712 4.779915 5.184219 7.047453 45 H 4.583081 6.842655 5.943502 7.047750 6.647688 46 H 4.597639 5.563049 4.413237 5.916090 3.817439 47 H 2.673705 8.957238 7.720728 9.090641 8.141823 48 H 2.673388 8.041599 6.637313 8.267366 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821909 0.000000 39 H 3.133990 4.672333 2.394604 0.000000 40 H 4.961053 6.180680 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195791 7.016104 4.496696 5.224830 4.234361 43 H 6.849194 5.674898 6.556663 8.261241 9.376094 44 H 7.091685 8.242644 3.647940 4.459916 6.724302 45 H 7.970180 6.712394 7.409568 9.223237 11.207163 46 H 5.513651 4.974313 4.243089 5.854101 9.416340 47 H 9.700443 8.515553 8.757577 10.637837 13.290394 48 H 7.821856 7.237536 6.324964 7.910483 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989729 0.000000 43 H 10.432975 7.587231 0.000000 44 H 5.409174 4.166874 9.274822 0.000000 45 H 11.589701 9.337852 2.281213 10.236658 0.000000 46 H 8.334680 7.935960 4.777604 7.401232 4.298879 47 H 13.105058 11.246654 4.716156 11.429290 2.459445 48 H 10.351899 10.136599 6.332096 8.996177 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697373360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154787638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001217 -0.000001740 -0.000001499 2 9 0.000000797 -0.000001208 0.000001014 3 9 -0.000000707 0.000000873 0.000002694 4 8 -0.000000589 0.000000754 0.000000459 5 7 0.000000274 -0.000000614 0.000002407 6 7 0.000000167 -0.000000135 -0.000001424 7 7 -0.000000156 0.000000155 0.000002632 8 7 0.000000350 -0.000000426 0.000004045 9 7 -0.000000831 0.000001233 -0.000003382 10 6 0.000000031 -0.000000030 0.000000687 11 6 0.000000164 -0.000000181 -0.000000589 12 6 0.000000558 -0.000000658 0.000001193 13 6 -0.000000200 0.000000285 0.000001015 14 6 -0.000000375 0.000000488 -0.000001285 15 6 0.000000464 -0.000000612 -0.000001000 16 6 0.000000195 -0.000000391 0.000001438 17 6 -0.000000832 0.000001113 0.000001501 18 6 0.000000383 -0.000000734 -0.000001900 19 6 0.000000116 -0.000000175 0.000001883 20 6 -0.000001015 0.000001319 0.000002041 21 6 0.000000697 -0.000000980 0.000003152 22 6 0.000001181 -0.000001578 -0.000001803 23 6 -0.000000454 0.000000722 0.000002135 24 6 0.000000358 -0.000000284 -0.000002185 25 6 -0.000000369 0.000000282 0.000003778 26 6 0.000000681 -0.000000759 -0.000002809 27 6 -0.000000398 0.000000630 -0.000002004 28 6 0.000000268 -0.000000405 -0.000003105 29 6 -0.000000589 0.000000983 -0.000002161 30 6 -0.000000292 0.000000515 -0.000002857 31 6 -0.000000675 0.000000881 -0.000003137 32 1 0.000000554 -0.000000728 -0.000000580 33 1 0.000000553 -0.000000790 0.000000907 34 1 0.000000919 -0.000001382 0.000001081 35 1 -0.000000734 0.000001086 -0.000001312 36 1 -0.000000577 0.000000842 -0.000000889 37 1 -0.000000227 0.000000370 -0.000002081 38 1 -0.000000599 0.000000824 0.000001323 39 1 -0.000001149 0.000001606 0.000001369 40 1 0.000000455 -0.000000687 0.000002007 41 1 -0.000001475 0.000002000 0.000002276 42 1 0.000001010 -0.000001485 0.000003066 43 1 0.000001578 -0.000002101 -0.000002237 44 1 -0.000000567 0.000000718 0.000004218 45 1 0.000001051 -0.000001460 -0.000003053 46 1 -0.000000646 0.000000952 -0.000001436 47 1 0.000000588 -0.000000750 -0.000003596 48 1 -0.000001152 0.000001661 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001464 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 0.000000033 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= 4.05D-11 DEPred=-7.07D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00252 0.00334 0.00375 0.00649 Eigenvalues --- 0.00685 0.01020 0.01257 0.01496 0.01544 Eigenvalues --- 0.01827 0.01907 0.01930 0.02052 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02175 0.02178 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02235 Eigenvalues --- 0.02245 0.02256 0.02269 0.02279 0.02460 Eigenvalues --- 0.02498 0.02511 0.02738 0.03122 0.04060 Eigenvalues --- 0.04907 0.05136 0.05439 0.05624 0.05666 Eigenvalues --- 0.05683 0.05968 0.06263 0.06702 0.06972 Eigenvalues --- 0.07860 0.08317 0.08872 0.09242 0.12535 Eigenvalues --- 0.14133 0.14929 0.15630 0.15972 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16013 0.16024 Eigenvalues --- 0.16045 0.16106 0.16209 0.16394 0.17293 Eigenvalues --- 0.17917 0.20418 0.21002 0.21848 0.22062 Eigenvalues --- 0.22545 0.22842 0.23159 0.23929 0.24224 Eigenvalues --- 0.24543 0.24752 0.24979 0.25005 0.25215 Eigenvalues --- 0.25457 0.25853 0.26175 0.26598 0.27535 Eigenvalues --- 0.28206 0.28729 0.31023 0.32105 0.32538 Eigenvalues --- 0.33201 0.33860 0.34273 0.34448 0.34454 Eigenvalues --- 0.34570 0.34720 0.34912 0.35246 0.35338 Eigenvalues --- 0.35371 0.35396 0.35462 0.35552 0.35573 Eigenvalues --- 0.35675 0.35917 0.35978 0.36216 0.36507 Eigenvalues --- 0.37623 0.41148 0.41951 0.42206 0.42351 Eigenvalues --- 0.43585 0.44681 0.45216 0.45741 0.45912 Eigenvalues --- 0.46587 0.46810 0.47120 0.47472 0.47783 Eigenvalues --- 0.49065 0.49354 0.49752 0.50313 0.52610 Eigenvalues --- 0.53328 0.53847 0.55435 0.56671 0.61393 Eigenvalues --- 0.63213 0.67059 1.26305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.54645667D-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= 1.38419591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 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1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 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0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.054607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627172 2 9 0 -3.562656 -1.018491 1.751313 3 9 0 -6.953597 -0.906294 -1.480974 4 8 0 -0.769911 0.275779 -1.203427 5 7 0 -2.139027 1.986198 0.764115 6 7 0 1.556387 -1.068334 0.257609 7 7 0 -1.855439 2.696732 -0.349205 8 7 0 -3.726630 3.486169 0.631556 9 7 0 8.613790 0.927611 -1.746017 10 6 0 -1.497873 -0.216085 -0.101660 11 6 0 -0.873045 -1.582439 0.305179 12 6 0 -1.382055 0.793755 1.068241 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802267 -2.536162 -0.888733 15 6 0 0.489371 -1.405814 0.914329 16 6 0 -3.934345 -0.803632 0.467660 17 6 0 -3.417776 -0.208030 -1.772167 18 6 0 2.655987 -0.964109 1.077921 19 6 0 -5.274484 -0.974166 0.158692 20 6 0 -4.752320 -0.367970 -2.134244 21 6 0 -3.261176 2.458893 1.325356 22 6 0 2.411947 -1.233511 2.402317 23 6 0 -5.660324 -0.748647 -1.156129 24 6 0 3.943137 -0.572107 0.491547 25 6 0 -2.836314 3.584684 -0.383289 26 6 0 5.139643 -0.645004 1.221751 27 6 0 3.983035 -0.109347 -0.832996 28 6 0 6.342570 -0.258832 0.652473 29 6 0 5.180575 0.277985 -1.414129 30 6 0 6.367991 0.206198 -0.671365 31 6 0 7.605733 0.603625 -1.263657 32 1 0 -1.530983 -2.008817 1.069289 33 1 0 -0.331578 1.063810 1.198864 34 1 0 -1.765726 0.383488 2.000950 35 1 0 -0.133833 -2.135180 -1.652069 36 1 0 -1.794026 -2.674816 -1.327208 37 1 0 -0.424427 -3.511169 -0.570241 38 1 0 -0.985530 1.225413 -1.277888 39 1 0 -2.686379 0.083480 -2.517743 40 1 0 -5.988707 -1.269851 0.918430 41 1 0 -5.088749 -0.202514 -3.151992 42 1 0 -3.687303 2.036028 2.224056 43 1 0 3.095249 -1.209146 3.239873 44 1 0 -2.900753 4.328121 -1.165707 45 1 0 5.137260 -1.017346 2.241159 46 1 0 3.057599 -0.056038 -1.396320 47 1 0 7.264186 -0.319559 1.222259 48 1 0 5.204247 0.637731 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266737 6.301770 0.000000 5 N 4.998352 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687275 3.058255 4.821078 7 N 5.869769 4.596700 6.344597 2.787307 1.350838 8 N 7.094592 4.644643 5.845496 4.734549 2.188142 9 N 9.345220 12.817350 15.677277 9.421949 11.092541 10 C 3.815774 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593741 2.916478 6.358517 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952741 4.110098 6.391094 2.829680 4.997056 15 C 1.749178 4.155656 7.834843 2.983025 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255232 9.944617 4.298680 5.638702 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884029 3.516323 5.730091 4.167389 1.340764 22 C 1.712524 6.013810 10.143985 5.040195 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623857 11.078869 5.079829 6.603934 25 C 7.016567 5.125751 6.190785 3.986415 2.087559 26 C 4.702747 8.726393 12.394332 6.453848 7.753174 27 C 4.966850 8.027617 10.984758 4.782889 6.664962 28 C 6.077123 9.994900 13.481798 7.370045 8.774402 29 C 6.285554 9.388554 12.192010 5.954215 7.825556 30 C 6.759501 10.294998 13.392454 7.158043 8.808994 31 C 8.184046 11.681362 14.639030 8.382274 10.049066 32 H 2.797424 2.360846 6.092959 3.311170 4.052530 33 H 3.241531 3.883432 7.410397 2.565956 2.075255 34 H 3.293392 2.292776 6.379760 3.357273 2.058590 35 H 4.400746 4.958510 6.931711 2.533495 5.181168 36 H 4.822398 3.917749 5.456417 3.125723 5.120324 37 H 3.893451 4.631580 7.088362 3.855030 5.911126 38 H 5.145136 4.566480 6.340602 0.976647 2.465589 39 H 6.426998 4.495224 4.501521 2.331792 3.832822 40 H 6.972943 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762146 5.369098 42 H 5.780844 3.093398 5.749190 4.832939 2.128631 43 H 2.449393 6.824943 11.106639 6.073498 6.613414 44 H 7.958242 6.126449 6.627521 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959311 8.009201 46 H 4.893370 7.393353 10.047594 3.846705 5.986913 47 H 6.780743 10.862270 14.484374 8.413388 9.692618 48 H 7.109458 9.856503 12.292794 6.111084 8.123704 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709138 12.825172 0.000000 10 C 3.191222 2.945104 4.383110 10.308137 0.000000 11 C 2.483688 4.438989 5.825827 10.025358 1.556551 12 C 3.571965 2.419622 3.596779 10.385321 1.549793 13 C 4.631442 3.311421 4.125873 11.733495 1.531781 14 C 3.005306 5.365020 6.865249 10.069498 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501120 4.152309 4.297953 12.858976 2.570162 17 C 5.440810 3.592125 4.418187 12.085072 2.544934 18 C 1.375826 5.982593 7.793717 6.859202 4.382408 19 C 6.832235 5.042154 4.744896 14.146690 3.860733 20 C 6.783159 4.579375 4.853459 13.434364 3.840038 21 C 6.065503 2.199277 1.324123 12.360946 3.507295 22 C 2.314959 6.420924 7.943116 7.768010 4.753077 23 C 7.360826 5.196048 4.986848 14.384302 4.326838 24 C 2.448988 6.709370 8.678394 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833088 4.039380 26 C 3.734770 7.909885 9.799272 4.832232 6.781740 27 C 2.828020 6.495838 8.632009 4.832472 5.530515 28 C 4.870191 8.771891 10.743103 3.509821 7.876744 29 C 4.212128 7.515976 9.685844 3.509862 6.824100 30 C 5.063493 8.598334 10.693792 2.592089 7.897766 31 C 6.457886 9.732990 11.845816 1.163537 9.214001 32 H 3.327940 4.925403 5.933578 10.930004 2.141519 33 H 2.999401 2.717555 4.209043 9.418624 2.165580 34 H 4.022867 3.298845 3.917526 11.048538 2.202771 35 H 2.764394 5.292329 7.051432 9.268788 2.819095 36 H 4.039517 5.460201 6.747551 11.021593 2.763156 37 H 3.252138 6.374534 7.830172 10.137780 3.497060 38 H 3.752381 1.945244 4.033686 9.615341 1.929747 39 H 5.199068 3.496012 4.751683 11.357902 2.709196 40 H 7.576657 5.867247 5.274373 15.005368 4.724257 41 H 7.518833 5.168708 5.456829 13.820765 4.711593 42 H 6.403144 3.227062 2.154185 12.973318 3.908270 43 H 3.358842 7.255803 8.682588 7.738161 5.766175 44 H 7.142384 2.102567 2.149676 12.020189 4.873406 45 H 4.093864 8.330798 10.071793 5.636195 7.082077 46 H 2.452317 5.728187 7.917403 5.653417 4.738574 47 H 5.836968 9.733194 11.646052 3.491064 8.862119 48 H 4.845924 7.644674 9.863841 3.491079 7.148787 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890577 18 C 3.665178 4.404085 5.861206 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740727 4.792097 2.440266 4.674962 6.151929 21 C 4.803779 2.523864 3.402085 5.991577 5.401065 22 C 3.912916 4.503778 6.154462 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570241 3.465703 4.006489 6.469743 6.135884 26 C 6.153967 6.680280 8.288284 6.583078 4.722115 27 C 5.200668 5.763200 6.971314 5.365785 4.115782 28 C 7.344226 7.807089 9.382641 7.655733 5.970266 29 C 6.562279 7.035360 8.236754 6.632485 5.501299 30 C 7.522331 7.964588 9.362871 7.679869 6.298507 31 C 8.895493 9.287316 10.656644 8.982945 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861018 4.219345 3.076981 35 H 2.163971 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728874 39 H 3.745978 3.881369 2.131164 3.614702 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623912 5.704603 3.426535 5.379794 7.007019 42 H 4.969451 2.862398 3.711558 6.238414 5.568327 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419488 4.448451 4.798545 7.183226 6.978360 45 H 6.339646 6.867117 8.570011 6.883387 4.849151 46 H 4.546972 5.148469 6.111422 4.615975 3.709014 47 H 8.285556 8.718984 10.374762 8.627705 6.868253 48 H 7.027573 7.462996 8.476427 6.967893 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439893 4.090433 6.840394 4.147337 4.709935 22 C 6.648543 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085560 25 C 4.602945 4.080657 7.279563 5.198224 4.728678 26 C 9.106651 9.076559 2.508199 10.473418 10.449420 27 C 8.053486 7.460817 2.478564 9.350562 8.835527 28 C 10.293005 10.057128 3.777475 11.649526 11.440030 29 C 9.369781 8.619515 3.758544 10.646591 9.979891 30 C 10.414186 9.856196 4.267153 11.731559 11.230806 31 C 11.753776 11.065041 5.695680 13.054214 12.426721 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612842 5.446799 5.718615 34 H 2.909148 4.161199 4.713762 4.189095 5.155992 35 H 4.550842 3.809542 4.075212 5.572530 4.968495 36 H 3.362120 2.986568 5.339830 4.148939 3.837232 37 H 4.552749 4.616871 4.323529 5.521846 5.572832 38 H 3.982395 2.866163 4.858446 5.029615 4.178626 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348078 4.591104 7.109977 3.980721 5.090014 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483711 4.605624 7.994932 5.958429 5.140003 45 H 9.245810 9.484220 2.740925 10.618048 10.833726 46 H 7.274654 6.488054 2.666037 8.525527 7.850902 47 H 11.234361 11.094294 4.655296 12.600712 12.476573 48 H 9.697078 8.688943 4.628184 10.915310 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711898 8.835111 0.000000 24 C 7.860300 2.536344 9.745381 0.000000 25 C 2.089828 7.649761 5.229730 8.000325 0.000000 26 C 8.956488 3.029918 11.059129 1.403616 9.169641 27 C 7.983291 3.768197 9.669927 1.403621 7.768631 28 C 10.003537 4.411548 12.148268 2.425143 10.004866 29 C 9.139163 4.951281 10.892457 2.426007 8.733121 30 C 10.088726 5.212540 12.075889 2.799650 9.808996 31 C 11.324077 6.617390 13.335234 4.228203 10.894867 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247277 3.775302 6.101355 4.631383 3.889951 34 H 2.645771 4.497636 5.139724 5.981854 4.132604 35 H 6.304826 4.871554 5.719312 4.864151 6.452135 36 H 5.961845 5.803182 4.322922 6.375288 6.415504 37 H 6.876196 4.697748 5.948900 5.370390 7.496885 38 H 3.671092 5.579701 5.075966 5.536582 3.129197 39 H 4.554381 7.206551 3.375023 7.310000 4.103268 40 H 4.637730 8.530781 2.164090 9.965471 5.932838 41 H 5.519941 9.390087 2.146725 9.746124 5.204042 42 H 1.080769 6.922609 4.803423 8.247883 3.149725 43 H 7.584460 1.081201 9.808004 2.945850 8.443433 44 H 3.135173 8.478639 5.778313 8.578902 1.081216 45 H 9.135462 2.738619 11.322614 2.164558 9.573103 46 H 7.325252 4.029013 8.748690 2.148149 7.001379 47 H 10.886399 5.076620 13.148529 3.409852 10.947192 48 H 9.441486 5.892843 11.027408 3.411071 8.806608 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386296 33 H 5.731913 4.911276 6.825846 6.150535 7.008386 34 H 7.024889 6.428249 8.244722 7.741124 8.563297 35 H 6.187812 4.660845 7.125686 5.841482 6.979796 36 H 7.661142 6.340371 8.715521 7.574407 8.680374 37 H 6.510377 5.573791 7.606903 6.818055 7.743771 38 H 6.874911 5.163928 7.722068 6.239955 7.448554 39 H 8.704086 6.881615 9.575456 7.946367 9.241525 40 H 11.150005 10.190677 12.375512 11.514751 12.545683 41 H 11.133078 9.363956 12.047912 10.426412 11.729342 42 H 9.279414 8.531253 10.408391 9.745069 10.622650 43 H 2.927563 4.311147 4.259441 5.312239 5.292620 44 H 9.750892 8.196850 10.477831 9.042853 10.155996 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323262 3.300970 0.000000 34 H 9.926246 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289575 4.727717 0.000000 36 H 9.955284 2.501189 4.743113 4.520029 1.775663 37 H 9.049631 2.483865 4.905995 4.855766 1.774300 38 H 8.613747 4.033237 2.566724 3.473949 3.486973 39 H 10.381274 4.310388 4.507693 4.621276 3.491036 40 H 13.895331 4.521077 6.125988 4.662505 6.452582 41 H 12.859454 5.808584 6.569947 6.159439 5.525953 42 H 11.905822 4.726942 3.641033 2.544233 6.711964 43 H 6.626643 5.172323 4.590772 5.263126 5.934273 44 H 11.147543 6.857716 4.779915 5.184219 7.047457 45 H 4.583082 6.842643 5.943549 7.047784 6.647646 46 H 4.597639 5.563062 4.413112 5.916003 3.817522 47 H 2.673705 8.957232 7.720744 9.090652 8.141802 48 H 2.673388 8.041610 6.637206 8.267286 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133985 4.672332 2.394605 0.000000 40 H 4.961066 6.180685 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195807 7.016114 4.496697 5.224840 4.234378 43 H 6.849192 5.674891 6.556676 8.261249 9.376089 44 H 7.091689 8.242648 3.647940 4.459926 6.724312 45 H 7.970143 6.712338 7.409604 9.223247 11.207164 46 H 5.513713 4.974418 4.242998 5.854087 9.416319 47 H 9.700424 8.515527 8.757597 10.637847 13.290394 48 H 7.821911 7.237628 6.324888 7.910472 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432980 7.587229 0.000000 44 H 5.409188 4.166874 9.274832 0.000000 45 H 11.589707 9.337896 2.281234 10.236719 0.000000 46 H 8.334676 7.935840 4.777589 7.401080 4.298879 47 H 13.105067 11.246667 4.716161 11.429318 2.459447 48 H 10.351899 10.136477 6.332080 8.996018 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700138439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157553068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001302 -0.000001755 -0.000001255 2 9 0.000000849 -0.000001213 0.000001060 3 9 -0.000000665 0.000000884 0.000002679 4 8 -0.000000493 0.000000727 0.000000640 5 7 0.000000136 -0.000000578 0.000002648 6 7 0.000000123 -0.000000155 -0.000001437 7 7 0.000000077 0.000000256 0.000002482 8 7 0.000000295 -0.000000770 0.000004285 9 7 -0.000000757 0.000001229 -0.000003425 10 6 -0.000000112 0.000000063 0.000000474 11 6 0.000000050 -0.000000281 -0.000000662 12 6 0.000000546 -0.000000845 0.000001203 13 6 -0.000000303 0.000000216 0.000001271 14 6 -0.000000381 0.000000594 -0.000001280 15 6 0.000000563 -0.000000566 -0.000001224 16 6 0.000000226 -0.000000318 0.000001096 17 6 -0.000000731 0.000001106 0.000001585 18 6 0.000000451 -0.000000720 -0.000001926 19 6 0.000000227 -0.000000185 0.000001962 20 6 -0.000000925 0.000001376 0.000001941 21 6 0.000000463 -0.000000695 0.000003046 22 6 0.000001099 -0.000001576 -0.000001861 23 6 -0.000000649 0.000000639 0.000002277 24 6 0.000000288 -0.000000288 -0.000002151 25 6 -0.000000325 0.000000312 0.000003705 26 6 0.000000604 -0.000000745 -0.000002726 27 6 -0.000000357 0.000000566 -0.000002030 28 6 0.000000355 -0.000000316 -0.000003188 29 6 -0.000000542 0.000000955 -0.000002212 30 6 -0.000000199 0.000000540 -0.000002908 31 6 -0.000000879 0.000000824 -0.000003009 32 1 0.000000555 -0.000000731 -0.000000579 33 1 0.000000589 -0.000000801 0.000000881 34 1 0.000000975 -0.000001308 0.000001099 35 1 -0.000000747 0.000001056 -0.000001309 36 1 -0.000000548 0.000000845 -0.000000865 37 1 -0.000000220 0.000000365 -0.000002076 38 1 -0.000000625 0.000000833 0.000001282 39 1 -0.000001199 0.000001620 0.000001322 40 1 0.000000441 -0.000000688 0.000001982 41 1 -0.000001487 0.000002012 0.000002239 42 1 0.000001125 -0.000001486 0.000002978 43 1 0.000001526 -0.000002125 -0.000002200 44 1 -0.000000563 0.000000708 0.000004230 45 1 0.000001081 -0.000001381 -0.000003063 46 1 -0.000000643 0.000000913 -0.000001437 47 1 0.000000566 -0.000000725 -0.000003560 48 1 -0.000001164 0.000001610 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004285 RMS 0.000001465 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 0.000000062 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= -8.23D-11 DEPred=-2.05D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00234 0.00360 0.00421 0.00654 Eigenvalues --- 0.00684 0.01028 0.01259 0.01491 0.01546 Eigenvalues --- 0.01825 0.01904 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02175 0.02179 Eigenvalues --- 0.02185 0.02197 0.02204 0.02223 0.02239 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02496 0.02513 0.02740 0.03115 0.04085 Eigenvalues --- 0.04914 0.05211 0.05463 0.05626 0.05668 Eigenvalues --- 0.05684 0.05958 0.06255 0.06713 0.06943 Eigenvalues --- 0.07856 0.08292 0.08885 0.09233 0.12613 Eigenvalues --- 0.14349 0.14937 0.15681 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16014 0.16028 Eigenvalues --- 0.16070 0.16109 0.16211 0.16395 0.17307 Eigenvalues --- 0.17919 0.20422 0.20956 0.21876 0.22136 Eigenvalues --- 0.22555 0.22844 0.23258 0.23979 0.24264 Eigenvalues --- 0.24651 0.24749 0.24984 0.25003 0.25263 Eigenvalues --- 0.25444 0.25857 0.26198 0.26703 0.27563 Eigenvalues --- 0.28213 0.28723 0.31036 0.32256 0.32555 Eigenvalues --- 0.33289 0.33890 0.34296 0.34454 0.34467 Eigenvalues --- 0.34565 0.34751 0.34918 0.35313 0.35339 Eigenvalues --- 0.35379 0.35409 0.35469 0.35552 0.35604 Eigenvalues --- 0.35708 0.35922 0.35985 0.36291 0.36514 Eigenvalues --- 0.37892 0.41172 0.41931 0.42342 0.42641 Eigenvalues --- 0.43620 0.44623 0.45305 0.45965 0.46172 Eigenvalues --- 0.46592 0.46978 0.47254 0.47488 0.47844 Eigenvalues --- 0.49330 0.49507 0.49812 0.50529 0.52608 Eigenvalues --- 0.53647 0.54299 0.55881 0.57150 0.61713 Eigenvalues --- 0.63294 0.67393 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.71840898D-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: 0.37414 0.62586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 -0.00000 -0.00000 -0.00000 -0.00000 -3.13631 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 -0.00000 0.00000 0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96780 -0.00000 -0.00004 -0.00000 -0.00004 -2.96784 D90 0.17583 -0.00000 -0.00004 -0.00000 -0.00004 0.17579 D91 0.18835 -0.00000 -0.00004 -0.00000 -0.00005 0.18830 D92 -2.95121 -0.00000 -0.00004 -0.00000 -0.00005 -2.95126 D93 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 -0.00000 0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00001 0.02242 D103 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.888231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632808 2.627170 2 9 0 -3.562659 -1.018504 1.751305 3 9 0 -6.953591 -0.906296 -1.480991 4 8 0 -0.769910 0.275799 -1.203416 5 7 0 -2.139041 1.986197 0.764135 6 7 0 1.556390 -1.068329 0.257606 7 7 0 -1.855452 2.696742 -0.349178 8 7 0 -3.726655 3.486155 0.631580 9 7 0 8.613802 0.927571 -1.746032 10 6 0 -1.497874 -0.216077 -0.101655 11 6 0 -0.873042 -1.582432 0.305174 12 6 0 -1.382063 0.793754 1.068253 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802261 -2.536146 -0.888744 15 6 0 0.489373 -1.405807 0.914326 16 6 0 -3.934346 -0.803637 0.467652 17 6 0 -3.417773 -0.208015 -1.772168 18 6 0 2.655990 -0.964103 1.077920 19 6 0 -5.274482 -0.974174 0.158680 20 6 0 -4.752314 -0.367957 -2.134250 21 6 0 -3.261196 2.458878 1.325374 22 6 0 2.411947 -1.233500 2.402315 23 6 0 -5.660320 -0.748646 -1.156140 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836335 3.584686 -0.383260 26 6 0 5.139640 -0.644955 1.221765 27 6 0 3.983049 -0.109405 -0.833019 28 6 0 6.342569 -0.258792 0.652485 29 6 0 5.180591 0.277917 -1.414155 30 6 0 6.368000 0.206178 -0.671374 31 6 0 7.605744 0.603595 -1.263669 32 1 0 -1.530979 -2.008817 1.069281 33 1 0 -0.331587 1.063814 1.198880 34 1 0 -1.765733 0.383479 2.000959 35 1 0 -0.133829 -2.135157 -1.652078 36 1 0 -1.794019 -2.674801 -1.327220 37 1 0 -0.424417 -3.511154 -0.570259 38 1 0 -0.985534 1.225432 -1.277872 39 1 0 -2.686374 0.083503 -2.517740 40 1 0 -5.988707 -1.269867 0.918414 41 1 0 -5.088741 -0.202495 -3.151998 42 1 0 -3.687324 2.036002 2.224069 43 1 0 3.095248 -1.209137 3.239873 44 1 0 -2.900776 4.328129 -1.165671 45 1 0 5.137251 -1.017247 2.241192 46 1 0 3.057619 -0.056133 -1.396355 47 1 0 7.264179 -0.319481 1.222285 48 1 0 5.204271 0.637617 -2.437880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545607 4.266737 6.301771 0.000000 5 N 4.998341 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332755 8.687276 3.058258 4.821090 7 N 5.869758 4.596698 6.344596 2.787309 1.350838 8 N 7.094581 4.644635 5.845485 4.734548 2.188142 9 N 9.345222 12.817362 15.677279 9.421958 11.092577 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593731 2.916477 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110096 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255238 9.944618 4.298679 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884019 3.516317 5.730083 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040188 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623864 11.078870 5.079831 6.603950 25 C 7.016556 5.125746 6.190778 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453842 7.753166 27 C 4.966852 8.027633 10.984762 4.782906 6.665015 28 C 6.077123 9.994904 13.481797 7.370041 8.774403 29 C 6.285556 9.388571 12.192014 5.954232 7.825610 30 C 6.759503 10.295008 13.392456 7.158049 8.809023 31 C 8.184048 11.681373 14.639031 8.382282 10.049099 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241519 3.883432 7.410397 2.565955 2.075255 34 H 3.293382 2.292777 6.379762 3.357273 2.058590 35 H 4.400750 4.958507 6.931705 2.533496 5.181169 36 H 4.822401 3.917744 5.456413 3.125727 5.120323 37 H 3.893460 4.631579 7.088359 3.855031 5.911126 38 H 5.145127 4.566479 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780834 3.093389 5.749182 4.832937 2.128630 43 H 2.449392 6.824946 11.106639 6.073491 6.613411 44 H 7.958231 6.126445 6.627514 4.578580 3.128744 45 H 4.435289 8.713691 12.651301 6.959299 8.009169 46 H 4.893373 7.393375 10.047600 3.846736 5.986994 47 H 6.780742 10.862270 14.484372 8.413380 9.692605 48 H 7.109461 9.856524 12.292800 6.111108 8.123780 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985253 2.255318 0.000000 9 N 7.602976 10.709176 12.825220 0.000000 10 C 3.191227 2.945105 4.383107 10.308147 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571976 2.419622 3.596779 10.385347 1.549793 13 C 4.631445 3.311420 4.125866 11.733502 1.531781 14 C 3.005302 5.365021 6.865244 10.069485 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501124 4.152308 4.297944 12.858985 2.570162 17 C 5.440811 3.592124 4.418179 12.085075 2.544934 18 C 1.375826 5.982600 7.793727 6.859202 4.382411 19 C 6.832238 5.042153 4.744886 14.146696 3.860733 20 C 6.783159 4.579374 4.853450 13.434366 3.840038 21 C 6.065514 2.199277 1.324123 12.360988 3.507293 22 C 2.314959 6.420920 7.943116 7.768013 4.753074 23 C 7.360827 5.196047 4.986837 14.384305 4.326838 24 C 2.448988 6.709387 8.678414 5.391739 5.484823 25 C 6.430964 1.323532 1.353616 11.833133 4.039379 26 C 3.734773 7.909875 9.799264 4.832232 6.781738 27 C 2.828016 6.495895 8.632070 4.832472 5.530532 28 C 4.870193 8.771890 10.743106 3.509821 7.876744 29 C 4.212125 7.516036 9.685910 3.509862 6.824117 30 C 5.063493 8.598365 10.693830 2.592089 7.897775 31 C 6.457885 9.733025 11.845859 1.163537 9.214010 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999415 2.717554 4.209044 9.418655 2.165580 34 H 4.022876 3.298845 3.917526 11.048562 2.202772 35 H 2.764391 5.292332 7.051428 9.268775 2.819094 36 H 4.039514 5.460202 6.747545 11.021581 2.763157 37 H 3.252130 6.374535 7.830168 10.137757 3.497060 38 H 3.752387 1.945246 4.033686 9.615360 1.929747 39 H 5.199069 3.496013 4.751678 11.357904 2.709196 40 H 7.576660 5.867246 5.274363 15.005375 4.724256 41 H 7.518833 5.168707 5.456820 13.820763 4.711593 42 H 6.403154 3.227062 2.154185 12.973358 3.908266 43 H 3.358843 7.255798 8.682587 7.738166 5.766172 44 H 7.142395 2.102567 2.149676 12.020238 4.873404 45 H 4.093871 8.330764 10.071758 5.636194 7.082068 46 H 2.452309 5.728278 7.917493 5.653417 4.738601 47 H 5.836971 9.733178 11.646039 3.491063 8.862114 48 H 4.845920 7.644760 9.863934 3.491079 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486805 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404092 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740727 4.792097 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503775 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527745 6.982612 5.318034 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135885 26 C 6.153970 6.680274 8.288283 6.583088 4.722118 27 C 5.200664 5.763242 6.971326 5.365759 4.115779 28 C 7.344228 7.807090 9.382640 7.655738 5.970268 29 C 6.562275 7.035401 8.236766 6.632460 5.501297 30 C 7.522330 7.964610 9.362877 7.679859 6.298507 31 C 8.895492 9.287340 10.656650 8.982933 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623912 5.704603 3.426535 5.379792 7.007019 42 H 4.969447 2.862397 3.711551 6.238408 5.568328 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339654 6.867092 8.570006 6.883411 4.849156 46 H 4.546964 5.148532 6.111441 4.615930 3.709010 47 H 8.285559 8.718974 10.374758 8.627717 6.868255 48 H 7.027567 7.463052 8.476443 6.967856 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090428 6.840404 4.147329 4.709928 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880925 7.709735 1.467738 9.232391 9.085561 25 C 4.602940 4.080652 7.279571 5.198218 4.728672 26 C 9.106651 9.076556 2.508199 10.473418 10.449417 27 C 8.053499 7.460823 2.478564 9.350571 8.835532 28 C 10.293007 10.057126 3.777475 11.649528 11.440028 29 C 9.369793 8.619522 3.758545 10.646600 9.979895 30 C 10.414194 9.856198 4.267154 11.731565 11.230807 31 C 11.753784 11.065044 5.695680 13.054220 12.426722 32 H 2.755102 3.857034 4.315346 3.989173 4.830324 33 H 4.123340 4.468693 3.612851 5.446800 5.718614 34 H 2.909150 4.161200 4.713769 4.189097 5.155994 35 H 4.550838 3.809538 4.075211 5.572525 4.968489 36 H 3.362115 2.986568 5.339829 4.148934 3.837230 37 H 4.552747 4.616870 4.323525 5.521843 5.572831 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591098 7.109987 3.980712 5.090007 43 H 7.567352 8.279024 2.219692 8.921958 9.548455 44 H 5.483706 4.605619 7.994940 5.958423 5.139996 45 H 9.245806 9.484215 2.740927 10.618046 10.833723 46 H 7.274672 6.488066 2.666037 8.525541 7.850909 47 H 11.234359 11.094289 4.655296 12.600710 12.476569 48 H 9.697095 8.688953 4.628185 10.915323 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860319 2.536345 9.745383 0.000000 25 C 2.089828 7.649759 5.229723 8.000344 0.000000 26 C 8.956482 3.029916 11.059128 1.403617 9.169632 27 C 7.983347 3.768201 9.669933 1.403621 7.768693 28 C 10.003540 4.411547 12.148268 2.425143 10.004867 29 C 9.139222 4.951284 10.892463 2.426007 8.733188 30 C 10.088760 5.212542 12.075892 2.799651 9.809031 31 C 11.324116 6.617392 13.335237 4.228203 10.894908 32 H 4.797867 4.233764 4.857158 5.688929 5.924619 33 H 3.247278 3.775300 6.101354 4.631400 3.889952 34 H 2.645771 4.497635 5.139727 5.981866 4.132603 35 H 6.304823 4.871557 5.719306 4.864147 6.452134 36 H 5.961839 5.803183 4.322918 6.375283 6.415502 37 H 6.876192 4.697751 5.948898 5.370380 7.496883 38 H 3.671092 5.579695 5.075965 5.536589 3.129198 39 H 4.554377 7.206547 3.375023 7.309999 4.103264 40 H 4.637723 8.530784 2.164090 9.965475 5.932832 41 H 5.519935 9.390085 2.146725 9.746123 5.204036 42 H 1.080769 6.922609 4.803415 8.247901 3.149725 43 H 7.584459 1.081201 9.808004 2.945852 8.443429 44 H 3.135173 8.478636 5.778306 8.578920 1.081216 45 H 9.135430 2.738614 11.322612 2.164559 9.573066 46 H 7.325334 4.029018 8.748699 2.148149 7.001472 47 H 10.886387 5.076619 13.148527 3.409852 10.947176 48 H 9.441568 5.892847 11.027416 3.411071 8.806703 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731906 4.911328 6.825847 6.150585 7.008413 34 H 7.024884 6.428286 8.244723 7.741160 8.563318 35 H 6.187823 4.660817 7.125692 5.841455 6.979786 36 H 7.661151 6.340348 8.715526 7.574384 8.680365 37 H 6.510390 5.573750 7.606908 6.818015 7.743753 38 H 6.874903 5.163962 7.722065 6.239988 7.448569 39 H 8.704082 6.881621 9.575453 7.946373 9.241526 40 H 11.150007 10.190687 12.375514 11.514761 12.545690 41 H 11.133075 9.363958 12.047909 10.426413 11.729340 42 H 9.279409 8.531306 10.408396 9.745124 10.622682 43 H 2.927559 4.311154 4.259440 5.312247 5.292625 44 H 9.750882 8.196914 10.477832 9.042923 10.156033 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323290 3.300969 0.000000 34 H 9.926269 2.578025 1.778472 0.000000 35 H 8.219039 3.061663 4.289578 4.727718 0.000000 36 H 9.955273 2.501188 4.743114 4.520028 1.775663 37 H 9.049610 2.483865 4.905996 4.855765 1.774300 38 H 8.613764 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310390 4.507693 4.621277 3.491033 40 H 13.895338 4.521078 6.125989 4.662507 6.452577 41 H 12.859453 5.808586 6.569946 6.159441 5.525948 42 H 11.905859 4.726936 3.641034 2.544233 6.711960 43 H 6.626648 5.172323 4.590768 5.263123 5.934276 44 H 11.147587 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842651 5.943519 7.047761 6.647673 46 H 4.597639 5.563054 4.413190 5.916057 3.817470 47 H 2.673705 8.957235 7.720732 9.090643 8.141815 48 H 2.673388 8.041603 6.637273 8.267335 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133987 4.672332 2.394605 0.000000 40 H 4.961060 6.180683 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195799 7.016108 4.496697 5.224835 4.234368 43 H 6.849193 5.674894 6.556670 8.261245 9.376091 44 H 7.091688 8.242646 3.647940 4.459922 6.724306 45 H 7.970166 6.712374 7.409582 9.223242 11.207163 46 H 5.513674 4.974352 4.243057 5.854098 9.416333 47 H 9.700436 8.515544 8.757585 10.637842 13.290393 48 H 7.821876 7.237571 6.324937 7.910480 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432977 7.587230 0.000000 44 H 5.409181 4.166874 9.274828 0.000000 45 H 11.589704 9.337866 2.281220 10.236681 0.000000 46 H 8.334680 7.935915 4.777599 7.401178 4.298879 47 H 13.105063 11.246656 4.716157 11.429301 2.459446 48 H 10.351901 10.136553 6.332090 8.996120 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697345916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154760426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001235 -0.000001733 -0.000001495 2 9 0.000000842 -0.000001207 0.000001030 3 9 -0.000000650 0.000000884 0.000002706 4 8 -0.000000568 0.000000782 0.000000532 5 7 0.000000529 -0.000000562 0.000002143 6 7 0.000000149 -0.000000163 -0.000001376 7 7 -0.000000310 0.000000202 0.000002783 8 7 0.000000210 -0.000000268 0.000003941 9 7 -0.000000771 0.000001251 -0.000003425 10 6 0.000000028 0.000000042 0.000000647 11 6 0.000000228 -0.000000189 -0.000000566 12 6 0.000000487 -0.000000683 0.000001212 13 6 -0.000000130 0.000000278 0.000001101 14 6 -0.000000371 0.000000543 -0.000001262 15 6 0.000000362 -0.000000645 -0.000001072 16 6 0.000000210 -0.000000404 0.000001490 17 6 -0.000000907 0.000001121 0.000001386 18 6 0.000000603 -0.000000699 -0.000001798 19 6 0.000000031 -0.000000177 0.000001821 20 6 -0.000001016 0.000001319 0.000002058 21 6 0.000000647 -0.000001000 0.000003216 22 6 0.000001174 -0.000001553 -0.000001968 23 6 -0.000000482 0.000000711 0.000002113 24 6 0.000000191 -0.000000302 -0.000002216 25 6 -0.000000149 0.000000093 0.000003753 26 6 0.000000616 -0.000000764 -0.000002818 27 6 -0.000000368 0.000000592 -0.000001913 28 6 0.000000328 -0.000000375 -0.000003138 29 6 -0.000000657 0.000000975 -0.000002191 30 6 -0.000000273 0.000000510 -0.000002830 31 6 -0.000000687 0.000000867 -0.000003095 32 1 0.000000524 -0.000000733 -0.000000578 33 1 0.000000534 -0.000000819 0.000000882 34 1 0.000000934 -0.000001369 0.000001115 35 1 -0.000000736 0.000001076 -0.000001323 36 1 -0.000000599 0.000000836 -0.000000900 37 1 -0.000000220 0.000000355 -0.000002085 38 1 -0.000000600 0.000000809 0.000001302 39 1 -0.000001157 0.000001610 0.000001352 40 1 0.000000459 -0.000000685 0.000002013 41 1 -0.000001453 0.000001998 0.000002305 42 1 0.000000973 -0.000001549 0.000003189 43 1 0.000001550 -0.000002105 -0.000002224 44 1 -0.000000595 0.000000717 0.000004248 45 1 0.000001070 -0.000001455 -0.000003042 46 1 -0.000000641 0.000000955 -0.000001439 47 1 0.000000575 -0.000000755 -0.000003595 48 1 -0.000001149 0.000001665 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000034 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= 4.68D-11 DEPred=-3.89D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00273 0.00287 0.00404 0.00661 Eigenvalues --- 0.00686 0.01028 0.01168 0.01496 0.01544 Eigenvalues --- 0.01831 0.01902 0.01930 0.02051 0.02062 Eigenvalues --- 0.02124 0.02131 0.02161 0.02174 0.02178 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02278 0.02465 Eigenvalues --- 0.02492 0.02512 0.02736 0.03129 0.04066 Eigenvalues --- 0.04908 0.05158 0.05416 0.05621 0.05665 Eigenvalues --- 0.05684 0.05973 0.06259 0.06712 0.06978 Eigenvalues --- 0.07862 0.08286 0.08879 0.09223 0.12467 Eigenvalues --- 0.13848 0.14894 0.15597 0.15972 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16011 0.16028 Eigenvalues --- 0.16073 0.16109 0.16186 0.16387 0.17298 Eigenvalues --- 0.17895 0.20413 0.20976 0.21788 0.22033 Eigenvalues --- 0.22487 0.22829 0.23142 0.23937 0.24235 Eigenvalues --- 0.24578 0.24763 0.24979 0.25008 0.25249 Eigenvalues --- 0.25461 0.25847 0.26233 0.26590 0.27525 Eigenvalues --- 0.28255 0.28732 0.30975 0.32146 0.32310 Eigenvalues --- 0.33286 0.33837 0.34285 0.34441 0.34454 Eigenvalues --- 0.34561 0.34654 0.34916 0.35183 0.35339 Eigenvalues --- 0.35370 0.35397 0.35470 0.35541 0.35559 Eigenvalues --- 0.35700 0.35915 0.35969 0.36271 0.36498 Eigenvalues --- 0.37625 0.41126 0.41904 0.42340 0.42426 Eigenvalues --- 0.43574 0.44578 0.45252 0.45772 0.45885 Eigenvalues --- 0.46498 0.46622 0.47131 0.47466 0.47798 Eigenvalues --- 0.49022 0.49400 0.49660 0.49945 0.52619 Eigenvalues --- 0.53402 0.53962 0.55376 0.56746 0.61726 Eigenvalues --- 0.63175 0.66935 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.72599315D-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: 0.69574 0.30426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 0.00000 1.90092 A11 1.93594 0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 -0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 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1.92665 A55 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 -0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 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0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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 0.000010 0.000004 NO Predicted change in Energy=-5.671034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018499 1.751308 3 9 0 -6.953593 -0.906295 -1.480985 4 8 0 -0.769910 0.275793 -1.203420 5 7 0 -2.139036 1.986197 0.764129 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855448 2.696739 -0.349186 8 7 0 -3.726648 3.486158 0.631571 9 7 0 8.613798 0.927583 -1.746028 10 6 0 -1.497873 -0.216079 -0.101657 11 6 0 -0.873043 -1.582434 0.305176 12 6 0 -1.382060 0.793755 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888740 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934346 -0.803635 0.467655 17 6 0 -3.417774 -0.208020 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752316 -0.367961 -2.134248 21 6 0 -3.261191 2.458882 1.325367 22 6 0 2.411947 -1.233504 2.402316 23 6 0 -5.660321 -0.748646 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584685 -0.383269 26 6 0 5.139641 -0.644971 1.221761 27 6 0 3.983044 -0.109386 -0.833012 28 6 0 6.342570 -0.258805 0.652481 29 6 0 5.180586 0.277939 -1.414147 30 6 0 6.367997 0.206185 -0.671372 31 6 0 7.605740 0.603604 -1.263665 32 1 0 -1.530980 -2.008817 1.069284 33 1 0 -0.331584 1.063813 1.198875 34 1 0 -1.765730 0.383482 2.000956 35 1 0 -0.133830 -2.135164 -1.652074 36 1 0 -1.794021 -2.674805 -1.327216 37 1 0 -0.424420 -3.511158 -0.570253 38 1 0 -0.985533 1.225426 -1.277877 39 1 0 -2.686375 0.083496 -2.517741 40 1 0 -5.988707 -1.269861 0.918419 41 1 0 -5.088743 -0.202501 -3.151996 42 1 0 -3.687318 2.036009 2.224064 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900769 4.328125 -1.165683 45 1 0 5.137254 -1.017279 2.241181 46 1 0 3.057612 -0.056102 -1.396344 47 1 0 7.264182 -0.319506 1.222276 48 1 0 5.204263 0.637654 -2.437867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998345 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821086 7 N 5.869762 4.596698 6.344597 2.787308 1.350838 8 N 7.094586 4.644636 5.845486 4.734548 2.188142 9 N 9.345221 12.817358 15.677277 9.421955 11.092565 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516317 5.730084 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040190 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016560 5.125746 6.190779 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453844 7.753168 27 C 4.966851 8.027628 10.984761 4.782901 6.664998 28 C 6.077123 9.994903 13.481797 7.370042 8.774402 29 C 6.285555 9.388565 12.192013 5.954226 7.825593 30 C 6.759503 10.295005 13.392455 7.158047 8.809014 31 C 8.184047 11.681369 14.639030 8.382279 10.049089 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241524 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958509 6.931707 2.533496 5.181169 36 H 4.822400 3.917746 5.456414 3.125726 5.120323 37 H 3.893456 4.631579 7.088360 3.855031 5.911125 38 H 5.145130 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577325 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093390 5.749182 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073494 6.613413 44 H 7.958235 6.126445 6.627514 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959303 8.009179 46 H 4.893372 7.393368 10.047598 3.846726 5.986968 47 H 6.780742 10.862270 14.484373 8.413382 9.692609 48 H 7.109460 9.856517 12.292797 6.111100 8.123755 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709164 12.825206 0.000000 10 C 3.191226 2.945105 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631444 3.311421 4.125867 11.733499 1.531781 14 C 3.005303 5.365021 6.865244 10.069489 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297945 12.858982 2.570162 17 C 5.440810 3.592125 4.418180 12.085073 2.544934 18 C 1.375826 5.982598 7.793724 6.859202 4.382410 19 C 6.832237 5.042153 4.744886 14.146694 3.860733 20 C 6.783159 4.579375 4.853451 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753075 23 C 7.360827 5.196047 4.986838 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833119 4.039378 26 C 3.734772 7.909878 9.799268 4.832231 6.781739 27 C 2.828017 6.495877 8.632051 4.832472 5.530526 28 C 4.870193 8.771891 10.743106 3.509821 7.876744 29 C 4.212126 7.516017 9.685890 3.509862 6.824112 30 C 5.063493 8.598355 10.693818 2.592089 7.897772 31 C 6.457885 9.733014 11.845846 1.163537 9.214007 32 H 3.327940 4.925403 5.933574 10.930002 2.141519 33 H 2.999410 2.717554 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917527 11.048554 2.202772 35 H 2.764391 5.292331 7.051428 9.268778 2.819095 36 H 4.039515 5.460202 6.747545 11.021584 2.763157 37 H 3.252132 6.374535 7.830168 10.137764 3.497060 38 H 3.752386 1.945246 4.033685 9.615354 1.929747 39 H 5.199068 3.496013 4.751678 11.357902 2.709196 40 H 7.576659 5.867246 5.274364 15.005373 4.724257 41 H 7.518833 5.168708 5.456821 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973346 3.908267 43 H 3.358842 7.255800 8.682589 7.738165 5.766173 44 H 7.142391 2.102567 2.149676 12.020223 4.873404 45 H 4.093869 8.330775 10.071770 5.636194 7.082070 46 H 2.452312 5.728249 7.917464 5.653416 4.738592 47 H 5.836970 9.733184 11.646045 3.491063 8.862116 48 H 4.845921 7.644733 9.863904 3.491079 7.148802 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153969 6.680276 8.288283 6.583084 4.722117 27 C 5.200665 5.763228 6.971322 5.365767 4.115780 28 C 7.344227 7.807089 9.382640 7.655736 5.970268 29 C 6.562277 7.035388 8.236762 6.632468 5.501298 30 C 7.522330 7.964603 9.362875 7.679862 6.298507 31 C 8.895492 9.287332 10.656648 8.982936 7.708701 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161763 5.049966 3.426967 5.636357 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238408 5.568327 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339652 6.867100 8.570007 6.883403 4.849155 46 H 4.546967 5.148511 6.111435 4.615944 3.709011 47 H 8.285558 8.718977 10.374759 8.627713 6.868255 48 H 7.027568 7.463034 8.476438 6.967868 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090428 6.840401 4.147329 4.709929 22 C 6.648544 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085561 25 C 4.602940 4.080653 7.279569 5.198218 4.728672 26 C 9.106651 9.076557 2.508199 10.473418 10.449418 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057127 3.777475 11.649527 11.440028 29 C 9.369789 8.619520 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713766 4.189097 5.155994 35 H 4.550840 3.809540 4.075211 5.572527 4.968491 36 H 3.362117 2.986567 5.339829 4.148936 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591099 7.109985 3.980712 5.090007 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483706 4.605619 7.994938 5.958423 5.139997 45 H 9.245808 9.484217 2.740926 10.618047 10.833724 46 H 7.274666 6.488062 2.666037 8.525536 7.850907 47 H 11.234360 11.094291 4.655296 12.600711 12.476570 48 H 9.697089 8.688949 4.628184 10.915318 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860314 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229724 8.000339 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169635 27 C 7.983329 3.768200 9.669931 1.403621 7.768673 28 C 10.003540 4.411548 12.148268 2.425143 10.004867 29 C 9.139204 4.951283 10.892461 2.426007 8.733167 30 C 10.088750 5.212541 12.075890 2.799651 9.809021 31 C 11.324104 6.617391 13.335236 4.228203 10.894895 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631394 3.889952 34 H 2.645771 4.497635 5.139726 5.981862 4.132603 35 H 6.304824 4.871556 5.719308 4.864148 6.452134 36 H 5.961839 5.803183 4.322919 6.375285 6.415501 37 H 6.876192 4.697750 5.948898 5.370384 7.496883 38 H 3.671092 5.579698 5.075965 5.536587 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103265 40 H 4.637723 8.530783 2.164090 9.965474 5.932832 41 H 5.519936 9.390086 2.146725 9.746123 5.204037 42 H 1.080769 6.922610 4.803416 8.247896 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478638 5.778306 8.578915 1.081216 45 H 9.135441 2.738616 11.322613 2.164559 9.573079 46 H 7.325308 4.029017 8.748696 2.148149 7.001442 47 H 10.886392 5.076619 13.148527 3.409852 10.947182 48 H 9.441542 5.892846 11.027413 3.411071 8.806673 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512775 8.386295 33 H 5.731908 4.911311 6.825847 6.150569 7.008404 34 H 7.024886 6.428274 8.244722 7.741148 8.563311 35 H 6.187819 4.660826 7.125689 5.841463 6.979789 36 H 7.661148 6.340355 8.715525 7.574391 8.680367 37 H 6.510386 5.573763 7.606906 6.818028 7.743758 38 H 6.874906 5.163951 7.722066 6.239978 7.448564 39 H 8.704083 6.881619 9.575454 7.946371 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047910 10.426412 11.729340 42 H 9.279412 8.531289 10.408395 9.745107 10.622672 43 H 2.927560 4.311152 4.259440 5.312244 5.292624 44 H 9.750886 8.196894 10.477832 9.042901 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300970 0.000000 34 H 9.926261 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855765 1.774300 38 H 8.613758 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621277 3.491034 40 H 13.895336 4.521078 6.125989 4.662506 6.452579 41 H 12.859452 5.808585 6.569947 6.159441 5.525949 42 H 11.905848 4.726936 3.641035 2.544233 6.711960 43 H 6.626646 5.172323 4.590770 5.263124 5.934275 44 H 11.147574 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842649 5.943529 7.047768 6.647664 46 H 4.597639 5.563056 4.413164 5.916039 3.817486 47 H 2.673705 8.957234 7.720736 9.090646 8.141811 48 H 2.673388 8.041605 6.637251 8.267319 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394605 0.000000 40 H 4.961062 6.180683 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195800 7.016108 4.496697 5.224836 4.234369 43 H 6.849192 5.674893 6.556673 8.261247 9.376091 44 H 7.091687 8.242646 3.647940 4.459922 6.724306 45 H 7.970159 6.712363 7.409589 9.223243 11.207163 46 H 5.513686 4.974373 4.243038 5.854094 9.416328 47 H 9.700432 8.515539 8.757589 10.637844 13.290394 48 H 7.821887 7.237589 6.324921 7.910477 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409182 4.166874 9.274830 0.000000 45 H 11.589704 9.337876 2.281224 10.236694 0.000000 46 H 8.334678 7.935891 4.777596 7.401147 4.298879 47 H 13.105064 11.246661 4.716159 11.429307 2.459446 48 H 10.351900 10.136529 6.332087 8.996087 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698691405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156105880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2390 951. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001271 -0.000001729 -0.000001380 2 9 0.000000843 -0.000001204 0.000001019 3 9 -0.000000706 0.000000880 0.000002680 4 8 -0.000000560 0.000000770 0.000000573 5 7 0.000000261 -0.000000495 0.000002371 6 7 0.000000123 -0.000000172 -0.000001407 7 7 -0.000000177 0.000000173 0.000002662 8 7 0.000000255 -0.000000506 0.000004098 9 7 -0.000000861 0.000001215 -0.000003379 10 6 -0.000000069 0.000000028 0.000000585 11 6 0.000000163 -0.000000225 -0.000000616 12 6 0.000000513 -0.000000744 0.000001193 13 6 -0.000000232 0.000000251 0.000001154 14 6 -0.000000384 0.000000571 -0.000001253 15 6 0.000000493 -0.000000606 -0.000001156 16 6 0.000000276 -0.000000352 0.000001303 17 6 -0.000000782 0.000001111 0.000001539 18 6 0.000000529 -0.000000681 -0.000001854 19 6 0.000000088 -0.000000178 0.000001853 20 6 -0.000000983 0.000001342 0.000001997 21 6 0.000000647 -0.000000949 0.000003183 22 6 0.000001134 -0.000001585 -0.000001907 23 6 -0.000000503 0.000000676 0.000002233 24 6 0.000000249 -0.000000293 -0.000002200 25 6 -0.000000175 0.000000231 0.000003692 26 6 0.000000571 -0.000000764 -0.000002806 27 6 -0.000000395 0.000000567 -0.000001888 28 6 0.000000299 -0.000000389 -0.000003072 29 6 -0.000000700 0.000000971 -0.000002247 30 6 -0.000000346 0.000000483 -0.000002797 31 6 -0.000000439 0.000000951 -0.000003216 32 1 0.000000534 -0.000000734 -0.000000573 33 1 0.000000562 -0.000000804 0.000000886 34 1 0.000000943 -0.000001348 0.000001106 35 1 -0.000000742 0.000001071 -0.000001313 36 1 -0.000000581 0.000000837 -0.000000892 37 1 -0.000000216 0.000000353 -0.000002087 38 1 -0.000000599 0.000000815 0.000001295 39 1 -0.000001178 0.000001614 0.000001340 40 1 0.000000458 -0.000000686 0.000002001 41 1 -0.000001468 0.000002005 0.000002276 42 1 0.000001037 -0.000001510 0.000003073 43 1 0.000001541 -0.000002112 -0.000002218 44 1 -0.000000590 0.000000729 0.000004233 45 1 0.000001074 -0.000001423 -0.000003052 46 1 -0.000000643 0.000000933 -0.000001447 47 1 0.000000599 -0.000000731 -0.000003583 48 1 -0.000001135 0.000001646 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000015 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= 1.36D-12 DEPred=-5.67D-12 R=-2.41D-01 Trust test=-2.41D-01 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00243 0.00369 0.00431 0.00648 Eigenvalues --- 0.00683 0.01017 0.01246 0.01497 0.01545 Eigenvalues --- 0.01828 0.01905 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02161 0.02175 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02282 0.02461 Eigenvalues --- 0.02491 0.02512 0.02739 0.03123 0.04041 Eigenvalues --- 0.04909 0.05135 0.05485 0.05618 0.05665 Eigenvalues --- 0.05683 0.05965 0.06265 0.06731 0.07045 Eigenvalues --- 0.07860 0.08260 0.08882 0.09232 0.12541 Eigenvalues --- 0.14062 0.14919 0.15541 0.15975 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16027 Eigenvalues --- 0.16073 0.16108 0.16200 0.16388 0.17288 Eigenvalues --- 0.17914 0.20412 0.21006 0.21684 0.22015 Eigenvalues --- 0.22522 0.22826 0.23045 0.23882 0.24202 Eigenvalues --- 0.24561 0.24760 0.24981 0.25007 0.25239 Eigenvalues --- 0.25441 0.25849 0.26239 0.26627 0.27441 Eigenvalues --- 0.28248 0.28715 0.31031 0.32158 0.32503 Eigenvalues --- 0.33194 0.33923 0.34276 0.34454 0.34461 Eigenvalues --- 0.34565 0.34660 0.34917 0.35219 0.35339 Eigenvalues --- 0.35377 0.35402 0.35467 0.35549 0.35578 Eigenvalues --- 0.35691 0.35916 0.35988 0.36231 0.36492 Eigenvalues --- 0.37674 0.41209 0.41932 0.42284 0.42344 Eigenvalues --- 0.43579 0.44544 0.45226 0.45894 0.46066 Eigenvalues --- 0.46587 0.46872 0.47219 0.47482 0.47821 Eigenvalues --- 0.49301 0.49403 0.49741 0.50206 0.52604 Eigenvalues --- 0.53317 0.53950 0.55481 0.56826 0.61743 Eigenvalues --- 0.63264 0.67010 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.57570069D-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= 1.15777335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 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0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11577 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87912 -0.00000 0.00000 -0.00001 -0.00001 1.87911 D64 -1.25139 -0.00000 0.00000 -0.00001 -0.00001 -1.25140 D65 -2.23768 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 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=-2.089384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632803 2.627171 2 9 0 -3.562660 -1.018509 1.751302 3 9 0 -6.953589 -0.906296 -1.480997 4 8 0 -0.769909 0.275805 -1.203412 5 7 0 -2.139045 1.986197 0.764142 6 7 0 1.556392 -1.068328 0.257606 7 7 0 -1.855456 2.696745 -0.349169 8 7 0 -3.726665 3.486149 0.631584 9 7 0 8.613806 0.927558 -1.746038 10 6 0 -1.497874 -0.216074 -0.101653 11 6 0 -0.873041 -1.582429 0.305174 12 6 0 -1.382065 0.793755 1.068258 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802259 -2.536141 -0.888746 15 6 0 0.489374 -1.405804 0.914326 16 6 0 -3.934345 -0.803639 0.467650 17 6 0 -3.417770 -0.208010 -1.772168 18 6 0 2.655991 -0.964101 1.077920 19 6 0 -5.274482 -0.974177 0.158675 20 6 0 -4.752311 -0.367953 -2.134252 21 6 0 -3.261205 2.458872 1.325378 22 6 0 2.411948 -1.233496 2.402316 23 6 0 -5.660318 -0.748646 -1.156145 24 6 0 3.943143 -0.572107 0.491543 25 6 0 -2.836341 3.584686 -0.383252 26 6 0 5.139640 -0.644942 1.221769 27 6 0 3.983053 -0.109421 -0.833025 28 6 0 6.342569 -0.258782 0.652487 29 6 0 5.180595 0.277897 -1.414163 30 6 0 6.368002 0.206172 -0.671378 31 6 0 7.605747 0.603585 -1.263674 32 1 0 -1.530977 -2.008816 1.069280 33 1 0 -0.331590 1.063816 1.198886 34 1 0 -1.765736 0.383477 2.000963 35 1 0 -0.133829 -2.135149 -1.652079 36 1 0 -1.794018 -2.674797 -1.327221 37 1 0 -0.424413 -3.511149 -0.570263 38 1 0 -0.985534 1.225438 -1.277865 39 1 0 -2.686371 0.083511 -2.517738 40 1 0 -5.988707 -1.269873 0.918407 41 1 0 -5.088737 -0.202488 -3.152000 42 1 0 -3.687333 2.035993 2.224071 43 1 0 3.095248 -1.209134 3.239874 44 1 0 -2.900783 4.328130 -1.165662 45 1 0 5.137249 -1.017221 2.241200 46 1 0 3.057624 -0.056158 -1.396365 47 1 0 7.264177 -0.319461 1.222290 48 1 0 5.204277 0.637586 -2.437892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545604 4.266737 6.301771 0.000000 5 N 4.998338 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821094 7 N 5.869754 4.596698 6.344596 2.787309 1.350838 8 N 7.094579 4.644632 5.845478 4.734546 2.188142 9 N 9.345223 12.817366 15.677278 9.421959 11.092588 10 C 3.815766 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593728 2.916477 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826790 14 C 3.952747 4.110094 6.391088 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983021 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233271 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255240 9.944618 4.298678 5.638713 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884017 3.516314 5.730078 4.167387 1.340765 22 C 1.712524 6.013815 10.143986 5.040185 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623866 11.078870 5.079831 6.603956 25 C 7.016552 5.125745 6.190774 3.986414 2.087559 26 C 4.702747 8.726395 12.394330 6.453839 7.753165 27 C 4.966852 8.027638 10.984762 4.782910 6.665031 28 C 6.077123 9.994905 13.481796 7.370039 8.774404 29 C 6.285557 9.388575 12.192014 5.954235 7.825627 30 C 6.759504 10.295012 13.392455 7.158050 8.809033 31 C 8.184048 11.681377 14.639030 8.382283 10.049110 32 H 2.797426 2.360846 6.092961 3.311170 4.052528 33 H 3.241515 3.883432 7.410397 2.565954 2.075255 34 H 3.293380 2.292778 6.379763 3.357273 2.058590 35 H 4.400752 4.958505 6.931701 2.533496 5.181169 36 H 4.822402 3.917741 5.456410 3.125729 5.120323 37 H 3.893462 4.631577 7.088359 3.855031 5.911125 38 H 5.145123 4.566479 6.340602 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331794 3.832821 40 H 6.972946 2.577325 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780833 3.093386 5.749175 4.832935 2.128630 43 H 2.449392 6.824948 11.106640 6.073488 6.613411 44 H 7.958227 6.126443 6.627510 4.578579 3.128744 45 H 4.435289 8.713691 12.651301 6.959294 8.009161 46 H 4.893373 7.393381 10.047601 3.846744 5.987017 47 H 6.780742 10.862271 14.484371 8.413377 9.692603 48 H 7.109461 9.856529 12.292799 6.111114 8.123801 6 7 8 9 10 6 N 0.000000 7 N 5.117094 0.000000 8 N 6.985256 2.255318 0.000000 9 N 7.602976 10.709187 12.825236 0.000000 10 C 3.191229 2.945105 4.383104 10.308150 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571980 2.419622 3.596779 10.385355 1.549793 13 C 4.631445 3.311420 4.125862 11.733503 1.531781 14 C 3.005301 5.365022 6.865241 10.069481 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501125 4.152308 4.297939 12.858987 2.570162 17 C 5.440811 3.592124 4.418173 12.085074 2.544934 18 C 1.375826 5.982602 7.793731 6.859203 4.382411 19 C 6.832238 5.042153 4.744880 14.146698 3.860733 20 C 6.783159 4.579374 4.853442 13.434364 3.840038 21 C 6.065518 2.199277 1.324123 12.361003 3.507291 22 C 2.314959 6.420918 7.943117 7.768014 4.753074 23 C 7.360827 5.196047 4.986830 14.384305 4.326838 24 C 2.448988 6.709391 8.678422 5.391740 5.484825 25 C 6.430967 1.323532 1.353616 11.833148 4.039377 26 C 3.734774 7.909872 9.799265 4.832232 6.781737 27 C 2.828014 6.495911 8.632088 4.832472 5.530537 28 C 4.870194 8.771890 10.743110 3.509821 7.876744 29 C 4.212124 7.516053 9.685930 3.509862 6.824122 30 C 5.063493 8.598374 10.693842 2.592089 7.897777 31 C 6.457885 9.733036 11.845874 1.163537 9.214013 32 H 3.327939 4.925402 5.933571 10.930002 2.141519 33 H 2.999420 2.717554 4.209045 9.418665 2.165580 34 H 4.022880 3.298845 3.917526 11.048571 2.202772 35 H 2.764390 5.292332 7.051424 9.268771 2.819094 36 H 4.039513 5.460203 6.747540 11.021577 2.763157 37 H 3.252127 6.374536 7.830165 10.137749 3.497060 38 H 3.752389 1.945247 4.033685 9.615365 1.929747 39 H 5.199068 3.496012 4.751672 11.357902 2.709197 40 H 7.576661 5.867246 5.274358 15.005377 4.724256 41 H 7.518832 5.168706 5.456812 13.820761 4.711593 42 H 6.403159 3.227062 2.154185 12.973373 3.908264 43 H 3.358842 7.255796 8.682589 7.738168 5.766171 44 H 7.142398 2.102567 2.149676 12.020252 4.873403 45 H 4.093873 8.330754 10.071751 5.636194 7.082065 46 H 2.452307 5.728302 7.917518 5.653417 4.738609 47 H 5.836972 9.733174 11.646038 3.491064 8.862113 48 H 4.845918 7.644784 9.863960 3.491079 7.148816 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827707 4.486805 17 C 3.560902 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851556 5.829180 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803775 2.523864 3.402076 5.991570 5.401067 22 C 3.912915 4.503775 6.154461 4.781119 2.437231 23 C 5.074314 5.062648 2.795194 5.183374 6.522071 24 C 4.924541 5.527750 6.982613 5.318032 3.578032 25 C 5.570238 3.465703 4.006482 6.469740 6.135885 26 C 6.153971 6.680273 8.288282 6.583090 4.722118 27 C 5.200663 5.763254 6.971329 5.365751 4.115779 28 C 7.344228 7.807091 9.382640 7.655738 5.970269 29 C 6.562274 7.035413 8.236768 6.632452 5.501297 30 C 7.522330 7.964618 9.362878 7.679855 6.298507 31 C 8.895492 9.287348 10.656652 8.982929 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745431 1.088792 2.861020 4.219345 3.076984 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745979 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969445 2.862397 3.711547 6.238404 5.568329 43 H 4.949659 5.364122 7.153277 5.830696 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339656 6.867087 8.570004 6.883418 4.849158 46 H 4.546962 5.148550 6.111445 4.615917 3.709008 47 H 8.285560 8.718973 10.374757 8.627720 6.868256 48 H 7.027565 7.463068 8.476447 6.967845 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751685 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439882 4.090423 6.840408 4.147324 4.709923 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602938 4.080648 7.279574 5.198215 4.728667 26 C 9.106651 9.076554 2.508200 10.473418 10.449416 27 C 8.053502 7.460824 2.478564 9.350573 8.835531 28 C 10.293007 10.057125 3.777476 11.649528 11.440026 29 C 9.369796 8.619522 3.758545 10.646602 9.979894 30 C 10.414196 9.856198 4.267154 11.731566 11.230805 31 C 11.753786 11.065043 5.695680 13.054221 12.426721 32 H 2.755103 3.857035 4.315346 3.989173 4.830325 33 H 4.123340 4.468693 3.612855 5.446800 5.718614 34 H 2.909151 4.161201 4.713772 4.189098 5.155994 35 H 4.550835 3.809536 4.075211 5.572522 4.968486 36 H 3.362112 2.986568 5.339828 4.148931 3.837229 37 H 4.552746 4.616870 4.323523 5.521842 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348065 4.591093 7.109992 3.980706 5.090001 43 H 7.567353 8.279023 2.219692 8.921959 9.548455 44 H 5.483704 4.605615 7.994942 5.958420 5.139992 45 H 9.245806 9.484213 2.740927 10.618046 10.833722 46 H 7.274677 6.488068 2.666037 8.525544 7.850910 47 H 11.234359 11.094287 4.655296 12.600710 12.476567 48 H 9.697098 8.688954 4.628185 10.915325 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711886 8.835111 0.000000 24 C 7.860327 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229720 8.000350 0.000000 26 C 8.956483 3.029916 11.059128 1.403617 9.169630 27 C 7.983364 3.768202 9.669933 1.403621 7.768710 28 C 10.003544 4.411548 12.148267 2.425143 10.004869 29 C 9.139240 4.951286 10.892463 2.426007 8.733207 30 C 10.088772 5.212543 12.075891 2.799651 9.809042 31 C 11.324129 6.617393 13.335237 4.228203 10.894921 32 H 4.797865 4.233765 4.857159 5.688928 5.924617 33 H 3.247279 3.775299 6.101354 4.631406 3.889952 34 H 2.645771 4.497636 5.139727 5.981872 4.132603 35 H 6.304820 4.871558 5.719303 4.864146 6.452132 36 H 5.961835 5.803184 4.322916 6.375282 6.415500 37 H 6.876190 4.697751 5.948897 5.370377 7.496882 38 H 3.671091 5.579693 5.075965 5.536590 3.129197 39 H 4.554373 7.206545 3.375023 7.309998 4.103260 40 H 4.637718 8.530785 2.164090 9.965477 5.932829 41 H 5.519930 9.390084 2.146725 9.746122 5.204031 42 H 1.080769 6.922612 4.803409 8.247909 3.149725 43 H 7.584461 1.081201 9.808004 2.945853 8.443429 44 H 3.135173 8.478635 5.778302 8.578926 1.081216 45 H 9.135424 2.738613 11.322611 2.164559 9.573057 46 H 7.325357 4.029019 8.748700 2.148149 7.001498 47 H 10.886387 5.076618 13.148525 3.409852 10.947173 48 H 9.441592 5.892849 11.027417 3.411071 8.806730 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731905 4.911343 6.825849 6.150600 7.008422 34 H 7.024885 6.428298 8.244725 7.741172 8.563325 35 H 6.187826 4.660809 7.125693 5.841447 6.979783 36 H 7.661153 6.340341 8.715527 7.574377 8.680362 37 H 6.510392 5.573738 7.606908 6.818002 7.743746 38 H 6.874900 5.163970 7.722063 6.239997 7.448572 39 H 8.704080 6.881621 9.575451 7.946372 9.241525 40 H 11.150007 10.190690 12.375515 11.514764 12.545692 41 H 11.133073 9.363957 12.047907 10.426411 11.729338 42 H 9.279411 8.531322 10.408401 9.745142 10.622694 43 H 2.927558 4.311156 4.259440 5.312249 5.292627 44 H 9.750880 8.196932 10.477833 9.042942 10.156044 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323300 3.300969 0.000000 34 H 9.926278 2.578025 1.778472 0.000000 35 H 8.219036 3.061663 4.289579 4.727718 0.000000 36 H 9.955270 2.501188 4.743115 4.520027 1.775663 37 H 9.049603 2.483866 4.905997 4.855766 1.774300 38 H 8.613768 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310391 4.507692 4.621278 3.491031 40 H 13.895340 4.521078 6.125989 4.662507 6.452573 41 H 12.859450 5.808587 6.569946 6.159441 5.525945 42 H 11.905873 4.726933 3.641036 2.544233 6.711957 43 H 6.626650 5.172323 4.590767 5.263124 5.934277 44 H 11.147601 6.857712 4.779915 5.184219 7.047454 45 H 4.583081 6.842653 5.943512 7.047756 6.647680 46 H 4.597639 5.563052 4.413213 5.916073 3.817455 47 H 2.673705 8.957236 7.720731 9.090643 8.141819 48 H 2.673388 8.041601 6.637293 8.267351 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133989 4.672333 2.394604 0.000000 40 H 4.961056 6.180681 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195794 7.016105 4.496696 5.224831 4.234363 43 H 6.849193 5.674895 6.556667 8.261244 9.376093 44 H 7.091686 8.242645 3.647940 4.459918 6.724303 45 H 7.970173 6.712383 7.409576 9.223239 11.207163 46 H 5.513663 4.974333 4.243072 5.854099 9.416336 47 H 9.700439 8.515547 8.757581 10.637839 13.290394 48 H 7.821866 7.237554 6.324950 7.910481 11.840018 41 42 43 44 45 41 H 0.000000 42 H 5.989730 0.000000 43 H 10.432976 7.587233 0.000000 44 H 5.409176 4.166874 9.274827 0.000000 45 H 11.589702 9.337861 2.281216 10.236671 0.000000 46 H 8.334679 7.935937 4.777601 7.401204 4.298879 47 H 13.105060 11.246658 4.716157 11.429297 2.459445 48 H 10.351899 10.136576 6.332093 8.996148 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697617030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155031373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3188 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 609. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001235 -0.000001751 -0.000001463 2 9 0.000000831 -0.000001212 0.000001063 3 9 -0.000000601 0.000000888 0.000002720 4 8 -0.000000601 0.000000754 0.000000535 5 7 0.000000471 -0.000000632 0.000002152 6 7 0.000000154 -0.000000152 -0.000001408 7 7 -0.000000282 0.000000213 0.000002756 8 7 0.000000243 -0.000000299 0.000004003 9 7 -0.000000818 0.000001242 -0.000003400 10 6 0.000000108 0.000000068 0.000000603 11 6 0.000000213 -0.000000232 -0.000000529 12 6 0.000000504 -0.000000666 0.000001223 13 6 -0.000000135 0.000000272 0.000001126 14 6 -0.000000364 0.000000531 -0.000001288 15 6 0.000000369 -0.000000611 -0.000001088 16 6 0.000000155 -0.000000400 0.000001443 17 6 -0.000000939 0.000001120 0.000001359 18 6 0.000000575 -0.000000721 -0.000001824 19 6 0.000000075 -0.000000175 0.000001844 20 6 -0.000000982 0.000001323 0.000002069 21 6 0.000000624 -0.000000938 0.000003227 22 6 0.000001170 -0.000001536 -0.000001934 23 6 -0.000000555 0.000000708 0.000002102 24 6 0.000000258 -0.000000293 -0.000002194 25 6 -0.000000190 0.000000117 0.000003742 26 6 0.000000558 -0.000000779 -0.000002820 27 6 -0.000000385 0.000000593 -0.000001900 28 6 0.000000325 -0.000000427 -0.000002993 29 6 -0.000000765 0.000000986 -0.000002257 30 6 -0.000000369 0.000000495 -0.000002810 31 6 -0.000000477 0.000000925 -0.000003198 32 1 0.000000535 -0.000000730 -0.000000589 33 1 0.000000546 -0.000000806 0.000000899 34 1 0.000000935 -0.000001373 0.000001104 35 1 -0.000000738 0.000001074 -0.000001320 36 1 -0.000000591 0.000000840 -0.000000895 37 1 -0.000000225 0.000000362 -0.000002077 38 1 -0.000000597 0.000000812 0.000001317 39 1 -0.000001148 0.000001608 0.000001359 40 1 0.000000454 -0.000000684 0.000002006 41 1 -0.000001461 0.000001997 0.000002296 42 1 0.000000990 -0.000001545 0.000003142 43 1 0.000001554 -0.000002106 -0.000002231 44 1 -0.000000586 0.000000714 0.000004238 45 1 0.000001074 -0.000001454 -0.000003062 46 1 -0.000000630 0.000000958 -0.000001437 47 1 0.000000608 -0.000000750 -0.000003603 48 1 -0.000001127 0.000001675 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001464 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 0.000000036 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= 6.68D-11 DEPred=-2.09D-12 R=-3.20D+01 Trust test=-3.20D+01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00269 0.00339 0.00381 0.00656 Eigenvalues --- 0.00685 0.01021 0.01204 0.01498 0.01544 Eigenvalues --- 0.01828 0.01903 0.01930 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02175 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02278 0.02463 Eigenvalues --- 0.02493 0.02512 0.02738 0.03126 0.04061 Eigenvalues --- 0.04909 0.05144 0.05449 0.05626 0.05665 Eigenvalues --- 0.05684 0.05966 0.06265 0.06580 0.07027 Eigenvalues --- 0.07863 0.08255 0.08883 0.09227 0.12527 Eigenvalues --- 0.14129 0.14923 0.15560 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16012 0.16026 Eigenvalues --- 0.16073 0.16110 0.16195 0.16388 0.17295 Eigenvalues --- 0.17915 0.20408 0.20993 0.21760 0.22024 Eigenvalues --- 0.22509 0.22829 0.23160 0.23959 0.24219 Eigenvalues --- 0.24560 0.24754 0.24980 0.25009 0.25235 Eigenvalues --- 0.25444 0.25848 0.26247 0.26590 0.27518 Eigenvalues --- 0.28255 0.28728 0.31038 0.32167 0.32505 Eigenvalues --- 0.33326 0.33908 0.34285 0.34454 0.34462 Eigenvalues --- 0.34566 0.34737 0.34920 0.35279 0.35340 Eigenvalues --- 0.35377 0.35402 0.35468 0.35551 0.35581 Eigenvalues --- 0.35697 0.35915 0.35980 0.36287 0.36482 Eigenvalues --- 0.37888 0.41239 0.41968 0.42186 0.42350 Eigenvalues --- 0.43597 0.44557 0.45254 0.45873 0.46107 Eigenvalues --- 0.46589 0.46817 0.47229 0.47474 0.47826 Eigenvalues --- 0.49330 0.49368 0.49794 0.50353 0.52614 Eigenvalues --- 0.53300 0.53924 0.55386 0.56760 0.61758 Eigenvalues --- 0.63226 0.66853 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.54915439D-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= 1.68556208D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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-1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00000 1.06835 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94723 0.00000 0.00000 0.00001 0.00001 1.94724 D14 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25597 D15 -0.18816 0.00000 0.00000 0.00001 0.00001 -0.18814 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99385 -0.00000 0.00000 -0.00001 -0.00001 -2.99386 D19 0.15642 -0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00000 0.00000 -3.00733 D34 -0.84952 -0.00000 0.00000 0.00000 0.00000 -0.84951 D35 1.20058 0.00000 0.00000 0.00000 0.00000 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16878 D37 -2.95659 -0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23625 D40 -0.84484 -0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96721 D47 1.20571 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.91500 D67 -0.15535 0.00000 0.00000 0.00002 0.00002 -0.15533 D68 2.99733 0.00000 0.00000 0.00001 0.00001 2.99734 D69 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 -0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01977 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00005 0.00005 -2.96780 D90 0.17578 0.00000 0.00000 0.00005 0.00005 0.17583 D91 0.18829 0.00000 0.00000 0.00006 0.00006 0.18835 D92 -2.95127 0.00000 0.00000 0.00006 0.00006 -2.95121 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.773766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632823 2.627171 2 9 0 -3.562655 -1.018490 1.751313 3 9 0 -6.953598 -0.906294 -1.480972 4 8 0 -0.769911 0.275778 -1.203429 5 7 0 -2.139027 1.986198 0.764114 6 7 0 1.556386 -1.068333 0.257609 7 7 0 -1.855439 2.696732 -0.349207 8 7 0 -3.726627 3.486171 0.631557 9 7 0 8.613790 0.927613 -1.746015 10 6 0 -1.497873 -0.216086 -0.101661 11 6 0 -0.873045 -1.582439 0.305178 12 6 0 -1.382054 0.793754 1.068239 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802267 -2.536162 -0.888734 15 6 0 0.489371 -1.405815 0.914328 16 6 0 -3.934345 -0.803631 0.467660 17 6 0 -3.417778 -0.208031 -1.772167 18 6 0 2.655987 -0.964110 1.077921 19 6 0 -5.274484 -0.974165 0.158694 20 6 0 -4.752321 -0.367971 -2.134243 21 6 0 -3.261174 2.458895 1.325356 22 6 0 2.411946 -1.233513 2.402316 23 6 0 -5.660325 -0.748647 -1.156127 24 6 0 3.943137 -0.572107 0.491547 25 6 0 -2.836314 3.584685 -0.383289 26 6 0 5.139643 -0.645004 1.221751 27 6 0 3.983035 -0.109347 -0.832996 28 6 0 6.342570 -0.258831 0.652474 29 6 0 5.180575 0.277986 -1.414129 30 6 0 6.367991 0.206199 -0.671364 31 6 0 7.605733 0.603627 -1.263655 32 1 0 -1.530983 -2.008817 1.069288 33 1 0 -0.331577 1.063810 1.198862 34 1 0 -1.765725 0.383488 2.000949 35 1 0 -0.133833 -2.135181 -1.652069 36 1 0 -1.794026 -2.674816 -1.327210 37 1 0 -0.424428 -3.511169 -0.570241 38 1 0 -0.985531 1.225412 -1.277891 39 1 0 -2.686380 0.083478 -2.517743 40 1 0 -5.988707 -1.269849 0.918432 41 1 0 -5.088751 -0.202516 -3.151991 42 1 0 -3.687299 2.036030 2.224058 43 1 0 3.095248 -1.209149 3.239872 44 1 0 -2.900753 4.328122 -1.165707 45 1 0 5.137260 -1.017345 2.241160 46 1 0 3.057599 -0.056038 -1.396320 47 1 0 7.264186 -0.319558 1.222260 48 1 0 5.204248 0.637732 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545617 4.266738 6.301770 0.000000 5 N 4.998354 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332750 8.687275 3.058256 4.821077 7 N 5.869771 4.596699 6.344597 2.787307 1.350838 8 N 7.094593 4.644644 5.845500 4.734550 2.188142 9 N 9.345220 12.817349 15.677278 9.421950 11.092539 10 C 3.815775 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593743 2.916478 6.358518 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952740 4.110099 6.391095 2.829680 4.997057 15 C 1.749178 4.155656 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255232 9.944617 4.298681 5.638701 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884030 3.516324 5.730093 4.167390 1.340764 22 C 1.712524 6.013809 10.143985 5.040196 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623856 11.078869 5.079830 6.603933 25 C 7.016569 5.125751 6.190786 3.986416 2.087559 26 C 4.702747 8.726392 12.394332 6.453849 7.753173 27 C 4.966850 8.027617 10.984759 4.782890 6.664961 28 C 6.077123 9.994899 13.481798 7.370046 8.774400 29 C 6.285554 9.388554 12.192011 5.954216 7.825554 30 C 6.759501 10.294997 13.392455 7.158043 8.808992 31 C 8.184046 11.681361 14.639031 8.382275 10.049064 32 H 2.797424 2.360847 6.092958 3.311170 4.052530 33 H 3.241533 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958511 6.931713 2.533495 5.181169 36 H 4.822397 3.917750 5.456418 3.125722 5.120324 37 H 3.893450 4.631580 7.088362 3.855030 5.911126 38 H 5.145138 4.566480 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832822 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369099 42 H 5.780844 3.093399 5.749193 4.832940 2.128631 43 H 2.449393 6.824942 11.106638 6.073500 6.613415 44 H 7.958244 6.126449 6.627522 4.578580 3.128744 45 H 4.435290 8.713694 12.651302 6.959312 8.009200 46 H 4.893370 7.393353 10.047595 3.846705 5.986912 47 H 6.780742 10.862269 14.484375 8.413389 9.692616 48 H 7.109458 9.856503 12.292796 6.111084 8.123702 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709137 12.825170 0.000000 10 C 3.191222 2.945104 4.383111 10.308136 0.000000 11 C 2.483688 4.438989 5.825828 10.025358 1.556551 12 C 3.571964 2.419622 3.596780 10.385319 1.549793 13 C 4.631442 3.311421 4.125875 11.733495 1.531781 14 C 3.005307 5.365020 6.865251 10.069499 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501120 4.152308 4.297954 12.858976 2.570163 17 C 5.440810 3.592125 4.418190 12.085073 2.544934 18 C 1.375826 5.982593 7.793716 6.859202 4.382408 19 C 6.832235 5.042154 4.744898 14.146690 3.860733 20 C 6.783159 4.579375 4.853463 13.434366 3.840038 21 C 6.065501 2.199277 1.324123 12.360943 3.507296 22 C 2.314959 6.420925 7.943116 7.768010 4.753077 23 C 7.360827 5.196048 4.986851 14.384303 4.326838 24 C 2.448989 6.709370 8.678393 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833086 4.039381 26 C 3.734770 7.909885 9.799270 4.832232 6.781740 27 C 2.828020 6.495837 8.632008 4.832472 5.530514 28 C 4.870192 8.771891 10.743101 3.509821 7.876743 29 C 4.212128 7.515975 9.685842 3.509862 6.824100 30 C 5.063493 8.598334 10.693790 2.592089 7.897765 31 C 6.457886 9.732989 11.845813 1.163537 9.214000 32 H 3.327940 4.925403 5.933579 10.930004 2.141519 33 H 2.999399 2.717556 4.209043 9.418622 2.165580 34 H 4.022865 3.298845 3.917526 11.048536 2.202771 35 H 2.764394 5.292330 7.051434 9.268788 2.819095 36 H 4.039517 5.460200 6.747554 11.021594 2.763156 37 H 3.252139 6.374534 7.830174 10.137782 3.497060 38 H 3.752382 1.945244 4.033687 9.615342 1.929747 39 H 5.199069 3.496013 4.751687 11.357904 2.709196 40 H 7.576657 5.867246 5.274375 15.005368 4.724257 41 H 7.518834 5.168708 5.456833 13.820767 4.711593 42 H 6.403143 3.227062 2.154185 12.973314 3.908271 43 H 3.358842 7.255805 8.682588 7.738161 5.766176 44 H 7.142384 2.102567 2.149676 12.020188 4.873406 45 H 4.093865 8.330798 10.071791 5.636195 7.082076 46 H 2.452317 5.728187 7.917402 5.653417 4.738573 47 H 5.836968 9.733194 11.646050 3.491064 8.862118 48 H 4.845925 7.644674 9.863839 3.491079 7.148786 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404084 5.861206 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740727 4.792097 2.440267 4.674962 6.151929 21 C 4.803780 2.523864 3.402087 5.991578 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527731 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006490 6.469744 6.135884 26 C 6.153967 6.680278 8.288285 6.583078 4.722115 27 C 5.200668 5.763199 6.971315 5.365785 4.115782 28 C 7.344226 7.807087 9.382641 7.655734 5.970266 29 C 6.562279 7.035358 8.236755 6.632486 5.501299 30 C 7.522331 7.964587 9.362872 7.679870 6.298507 31 C 8.895493 9.287314 10.656644 8.982946 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187696 3.522250 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636360 6.479506 41 H 5.623912 5.704604 3.426535 5.379794 7.007020 42 H 4.969452 2.862398 3.711560 6.238415 5.568327 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419489 4.448451 4.798545 7.183227 6.978360 45 H 6.339646 6.867115 8.570011 6.883387 4.849151 46 H 4.546972 5.148467 6.111423 4.615975 3.709015 47 H 8.285556 8.718982 10.374762 8.627705 6.868253 48 H 7.027573 7.462995 8.476428 6.967894 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439895 4.090436 6.840393 4.147339 4.709938 22 C 6.648542 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085561 25 C 4.602946 4.080659 7.279563 5.198224 4.728679 26 C 9.106650 9.076560 2.508199 10.473417 10.449420 27 C 8.053486 7.460818 2.478564 9.350562 8.835529 28 C 10.293005 10.057129 3.777475 11.649526 11.440031 29 C 9.369781 8.619517 3.758545 10.646591 9.979892 30 C 10.414186 9.856197 4.267153 11.731559 11.230807 31 C 11.753776 11.065042 5.695680 13.054214 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909148 4.161199 4.713760 4.189095 5.155992 35 H 4.550843 3.809544 4.075211 5.572532 4.968497 36 H 3.362121 2.986568 5.339830 4.148941 3.837232 37 H 4.552749 4.616871 4.323529 5.521846 5.572832 38 H 3.982395 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348080 4.591107 7.109976 3.980724 5.090017 43 H 7.567351 8.279027 2.219691 8.921956 9.548458 44 H 5.483711 4.605626 7.994932 5.958429 5.140005 45 H 9.245809 9.484221 2.740925 10.618047 10.833727 46 H 7.274655 6.488055 2.666037 8.525528 7.850903 47 H 11.234360 11.094295 4.655296 12.600711 12.476574 48 H 9.697079 8.688944 4.628185 10.915311 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711901 8.835110 0.000000 24 C 7.860299 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229731 8.000325 0.000000 26 C 8.956486 3.029918 11.059129 1.403617 9.169640 27 C 7.983289 3.768197 9.669928 1.403621 7.768630 28 C 10.003534 4.411548 12.148269 2.425143 10.004865 29 C 9.139161 4.951281 10.892458 2.426007 8.733120 30 C 10.088724 5.212540 12.075890 2.799650 9.808995 31 C 11.324075 6.617390 13.335235 4.228203 10.894865 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775303 6.101355 4.631381 3.889951 34 H 2.645771 4.497636 5.139724 5.981852 4.132603 35 H 6.304828 4.871554 5.719314 4.864151 6.452137 36 H 5.961846 5.803182 4.322923 6.375288 6.415505 37 H 6.876197 4.697748 5.948900 5.370391 7.496886 38 H 3.671093 5.579703 5.075966 5.536583 3.129198 39 H 4.554383 7.206552 3.375023 7.310001 4.103270 40 H 4.637732 8.530780 2.164090 9.965470 5.932838 41 H 5.519944 9.390088 2.146725 9.746126 5.204044 42 H 1.080769 6.922607 4.803427 8.247880 3.149725 43 H 7.584459 1.081201 9.808004 2.945850 8.443434 44 H 3.135173 8.478640 5.778314 8.578901 1.081216 45 H 9.135460 2.738618 11.322614 2.164558 9.573102 46 H 7.325250 4.029013 8.748691 2.148149 7.001378 47 H 10.886396 5.076620 13.148529 3.409852 10.947191 48 H 9.441484 5.892843 11.027410 3.411071 8.806607 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386296 33 H 5.731912 4.911274 6.825844 6.150533 7.008384 34 H 7.024888 6.428247 8.244720 7.741122 8.563295 35 H 6.187812 4.660845 7.125686 5.841482 6.979796 36 H 7.661142 6.340371 8.715522 7.574407 8.680375 37 H 6.510378 5.573792 7.606904 6.818057 7.743772 38 H 6.874912 5.163929 7.722069 6.239955 7.448554 39 H 8.704088 6.881617 9.575458 7.946369 9.241527 40 H 11.150005 10.190677 12.375512 11.514751 12.545683 41 H 11.133079 9.363958 12.047914 10.426414 11.729344 42 H 9.279411 8.531251 10.408388 9.745066 10.622646 43 H 2.927562 4.311147 4.259440 5.312239 5.292620 44 H 9.750892 8.196850 10.477830 9.042852 10.155995 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323259 3.300970 0.000000 34 H 9.926244 2.578027 1.778472 0.000000 35 H 8.219052 3.061663 4.289575 4.727717 0.000000 36 H 9.955285 2.501189 4.743113 4.520029 1.775664 37 H 9.049633 2.483864 4.905995 4.855765 1.774300 38 H 8.613747 4.033237 2.566725 3.473949 3.486973 39 H 10.381276 4.310387 4.507694 4.621276 3.491037 40 H 13.895331 4.521077 6.125988 4.662504 6.452583 41 H 12.859456 5.808583 6.569948 6.159439 5.525955 42 H 11.905818 4.726943 3.641032 2.544233 6.711966 43 H 6.626643 5.172323 4.590773 5.263125 5.934273 44 H 11.147543 6.857716 4.779915 5.184219 7.047459 45 H 4.583082 6.842643 5.943548 7.047782 6.647646 46 H 4.597639 5.563062 4.413110 5.916001 3.817523 47 H 2.673705 8.957232 7.720742 9.090650 8.141802 48 H 2.673388 8.041610 6.637204 8.267284 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133984 4.672332 2.394605 0.000000 40 H 4.961068 6.180685 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195810 7.016115 4.496698 5.224842 4.234380 43 H 6.849191 5.674891 6.556678 8.261250 9.376088 44 H 7.091690 8.242648 3.647940 4.459928 6.724312 45 H 7.970143 6.712339 7.409605 9.223248 11.207163 46 H 5.513713 4.974419 4.242999 5.854088 9.416319 47 H 9.700425 8.515528 8.757598 10.637849 13.290393 48 H 7.821912 7.237630 6.324888 7.910473 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989746 0.000000 43 H 10.432980 7.587228 0.000000 44 H 5.409190 4.166874 9.274833 0.000000 45 H 11.589707 9.337892 2.281233 10.236718 0.000000 46 H 8.334678 7.935839 4.777590 7.401080 4.298879 47 H 13.105069 11.246663 4.716161 11.429317 2.459447 48 H 10.351901 10.136475 6.332081 8.996017 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699064445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156479184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2621 2160. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001302 -0.000001725 -0.000001315 2 9 0.000000854 -0.000001202 0.000001020 3 9 -0.000000730 0.000000884 0.000002667 4 8 -0.000000505 0.000000782 0.000000640 5 7 0.000000222 -0.000000432 0.000002490 6 7 0.000000097 -0.000000178 -0.000001395 7 7 -0.000000117 0.000000208 0.000002642 8 7 0.000000240 -0.000000667 0.000004157 9 7 -0.000000857 0.000001195 -0.000003383 10 6 -0.000000183 0.000000029 0.000000538 11 6 0.000000134 -0.000000250 -0.000000669 12 6 0.000000484 -0.000000806 0.000001186 13 6 -0.000000284 0.000000228 0.000001193 14 6 -0.000000389 0.000000611 -0.000001243 15 6 0.000000536 -0.000000603 -0.000001222 16 6 0.000000325 -0.000000321 0.000001186 17 6 -0.000000709 0.000001111 0.000001627 18 6 0.000000530 -0.000000663 -0.000001865 19 6 0.000000108 -0.000000181 0.000001878 20 6 -0.000000965 0.000001357 0.000001960 21 6 0.000000588 -0.000000904 0.000003162 22 6 0.000001120 -0.000001593 -0.000001917 23 6 -0.000000530 0.000000643 0.000002285 24 6 0.000000227 -0.000000302 -0.000002200 25 6 -0.000000139 0.000000282 0.000003617 26 6 0.000000558 -0.000000740 -0.000002803 27 6 -0.000000381 0.000000531 -0.000001869 28 6 0.000000326 -0.000000347 -0.000003150 29 6 -0.000000640 0.000000970 -0.000002247 30 6 -0.000000337 0.000000461 -0.000002774 31 6 -0.000000495 0.000000959 -0.000003182 32 1 0.000000534 -0.000000738 -0.000000567 33 1 0.000000578 -0.000000815 0.000000866 34 1 0.000000971 -0.000001318 0.000001110 35 1 -0.000000748 0.000001061 -0.000001308 36 1 -0.000000572 0.000000838 -0.000000885 37 1 -0.000000210 0.000000345 -0.000002089 38 1 -0.000000607 0.000000814 0.000001273 39 1 -0.000001202 0.000001615 0.000001324 40 1 0.000000452 -0.000000686 0.000001993 41 1 -0.000001472 0.000002008 0.000002266 42 1 0.000001076 -0.000001502 0.000003055 43 1 0.000001518 -0.000002125 -0.000002205 44 1 -0.000000594 0.000000735 0.000004232 45 1 0.000001085 -0.000001403 -0.000003054 46 1 -0.000000653 0.000000925 -0.000001449 47 1 0.000000587 -0.000000724 -0.000003587 48 1 -0.000001131 0.000001630 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000035 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= -5.41D-11 DEPred=-1.77D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00124 0.00216 0.00367 0.00427 0.00659 Eigenvalues --- 0.00684 0.01024 0.01296 0.01494 0.01545 Eigenvalues --- 0.01827 0.01905 0.01929 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02175 0.02180 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02239 Eigenvalues --- 0.02245 0.02257 0.02270 0.02280 0.02469 Eigenvalues --- 0.02495 0.02513 0.02738 0.03121 0.04075 Eigenvalues --- 0.04911 0.05178 0.05461 0.05627 0.05666 Eigenvalues --- 0.05684 0.05958 0.06258 0.06542 0.07036 Eigenvalues --- 0.07864 0.08262 0.08899 0.09234 0.12594 Eigenvalues --- 0.14338 0.14934 0.15630 0.15975 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16013 0.16026 Eigenvalues --- 0.16073 0.16113 0.16205 0.16392 0.17308 Eigenvalues --- 0.17921 0.20412 0.21024 0.21872 0.22075 Eigenvalues --- 0.22553 0.22833 0.23234 0.24018 0.24246 Eigenvalues --- 0.24608 0.24762 0.24983 0.25006 0.25245 Eigenvalues --- 0.25455 0.25850 0.26244 0.26644 0.27543 Eigenvalues --- 0.28253 0.28741 0.31016 0.32198 0.32542 Eigenvalues --- 0.33353 0.33908 0.34286 0.34454 0.34468 Eigenvalues --- 0.34564 0.34745 0.34921 0.35317 0.35341 Eigenvalues --- 0.35380 0.35410 0.35470 0.35551 0.35595 Eigenvalues --- 0.35701 0.35918 0.35984 0.36303 0.36478 Eigenvalues --- 0.37956 0.41316 0.42092 0.42188 0.42386 Eigenvalues --- 0.43611 0.44673 0.45287 0.45909 0.46227 Eigenvalues --- 0.46594 0.46920 0.47329 0.47498 0.47841 Eigenvalues --- 0.49356 0.49488 0.49808 0.50489 0.52613 Eigenvalues --- 0.53408 0.53989 0.55634 0.56907 0.61838 Eigenvalues --- 0.63285 0.66999 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.70814498D-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: 0.48901 0.51099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 0.00000 -0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.582856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018499 1.751308 3 9 0 -6.953593 -0.906295 -1.480985 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139036 1.986198 0.764129 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855447 2.696739 -0.349187 8 7 0 -3.726647 3.486159 0.631570 9 7 0 8.613798 0.927584 -1.746027 10 6 0 -1.497873 -0.216080 -0.101657 11 6 0 -0.873043 -1.582434 0.305176 12 6 0 -1.382060 0.793755 1.068249 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888740 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934346 -0.803635 0.467655 17 6 0 -3.417774 -0.208020 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752316 -0.367962 -2.134248 21 6 0 -3.261190 2.458882 1.325367 22 6 0 2.411947 -1.233505 2.402316 23 6 0 -5.660321 -0.748647 -1.156136 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836328 3.584685 -0.383270 26 6 0 5.139641 -0.644973 1.221760 27 6 0 3.983044 -0.109384 -0.833011 28 6 0 6.342570 -0.258807 0.652480 29 6 0 5.180585 0.277941 -1.414146 30 6 0 6.367997 0.206185 -0.671371 31 6 0 7.605740 0.603605 -1.263665 32 1 0 -1.530980 -2.008817 1.069284 33 1 0 -0.331584 1.063813 1.198875 34 1 0 -1.765730 0.383483 2.000956 35 1 0 -0.133830 -2.135165 -1.652074 36 1 0 -1.794022 -2.674806 -1.327215 37 1 0 -0.424420 -3.511159 -0.570252 38 1 0 -0.985532 1.225425 -1.277877 39 1 0 -2.686375 0.083495 -2.517741 40 1 0 -5.988707 -1.269861 0.918419 41 1 0 -5.088744 -0.202503 -3.151996 42 1 0 -3.687318 2.036010 2.224064 43 1 0 3.095248 -1.209142 3.239873 44 1 0 -2.900769 4.328126 -1.165684 45 1 0 5.137254 -1.017283 2.241180 46 1 0 3.057612 -0.056098 -1.396342 47 1 0 7.264182 -0.319510 1.222275 48 1 0 5.204262 0.637658 -2.437866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998346 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821086 7 N 5.869763 4.596698 6.344597 2.787308 1.350838 8 N 7.094586 4.644636 5.845487 4.734548 2.188142 9 N 9.345222 12.817358 15.677278 9.421955 11.092565 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884024 3.516317 5.730085 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040191 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016561 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453844 7.753169 27 C 4.966851 8.027628 10.984761 4.782900 6.664997 28 C 6.077123 9.994903 13.481797 7.370042 8.774403 29 C 6.285555 9.388565 12.192012 5.954226 7.825591 30 C 6.759503 10.295005 13.392455 7.158047 8.809013 31 C 8.184047 11.681370 14.639031 8.382279 10.049088 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241524 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931706 2.533496 5.181169 36 H 4.822400 3.917746 5.456414 3.125726 5.120323 37 H 3.893456 4.631579 7.088360 3.855031 5.911125 38 H 5.145131 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780839 3.093390 5.749183 4.832937 2.128630 43 H 2.449392 6.824946 11.106639 6.073494 6.613413 44 H 7.958236 6.126445 6.627516 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959303 8.009181 46 H 4.893372 7.393368 10.047598 3.846725 5.986965 47 H 6.780742 10.862270 14.484373 8.413383 9.692610 48 H 7.109460 9.856516 12.292797 6.111099 8.123753 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709163 12.825205 0.000000 10 C 3.191225 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125868 11.733500 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085074 2.544934 18 C 1.375826 5.982598 7.793724 6.859203 4.382410 19 C 6.832237 5.042154 4.744887 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753076 23 C 7.360827 5.196048 4.986840 14.384304 4.326838 24 C 2.448988 6.709381 8.678408 5.391739 5.484821 25 C 6.430960 1.323532 1.353616 11.833119 4.039379 26 C 3.734772 7.909879 9.799268 4.832232 6.781739 27 C 2.828017 6.495875 8.632049 4.832472 5.530526 28 C 4.870193 8.771891 10.743107 3.509821 7.876744 29 C 4.212126 7.516015 9.685887 3.509862 6.824111 30 C 5.063493 8.598354 10.693817 2.592089 7.897771 31 C 6.457886 9.733013 11.845845 1.163537 9.214007 32 H 3.327940 4.925403 5.933574 10.930003 2.141519 33 H 2.999410 2.717554 4.209044 9.418645 2.165580 34 H 4.022872 3.298845 3.917526 11.048554 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021585 2.763157 37 H 3.252133 6.374535 7.830168 10.137765 3.497060 38 H 3.752385 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496014 4.751679 11.357903 2.709196 40 H 7.576659 5.867246 5.274365 15.005373 4.724257 41 H 7.518833 5.168708 5.456822 13.820764 4.711593 42 H 6.403151 3.227062 2.154185 12.973345 3.908267 43 H 3.358842 7.255801 8.682589 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020222 4.873404 45 H 4.093869 8.330776 10.071772 5.636194 7.082071 46 H 2.452312 5.728245 7.917461 5.653417 4.738591 47 H 5.836970 9.733185 11.646046 3.491064 8.862116 48 H 4.845921 7.644730 9.863901 3.491079 7.148801 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153969 6.680276 8.288283 6.583084 4.722117 27 C 5.200665 5.763227 6.971322 5.365768 4.115780 28 C 7.344227 7.807090 9.382641 7.655736 5.970268 29 C 6.562277 7.035386 8.236762 6.632469 5.501298 30 C 7.522331 7.964603 9.362875 7.679862 6.298507 31 C 8.895493 9.287332 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636357 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568327 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339651 6.867101 8.570008 6.883402 4.849154 46 H 4.546967 5.148509 6.111434 4.615946 3.709011 47 H 8.285558 8.718978 10.374760 8.627712 6.868255 48 H 7.027569 7.463032 8.476437 6.967869 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840401 4.147330 4.709930 22 C 6.648544 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085561 25 C 4.602941 4.080653 7.279569 5.198219 4.728673 26 C 9.106651 9.076557 2.508199 10.473418 10.449418 27 C 8.053494 7.460821 2.478564 9.350568 8.835530 28 C 10.293007 10.057127 3.777475 11.649527 11.440028 29 C 9.369789 8.619519 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713766 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572527 4.968491 36 H 3.362117 2.986567 5.339829 4.148936 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591099 7.109985 3.980713 5.090008 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605620 7.994938 5.958424 5.139998 45 H 9.245808 9.484217 2.740926 10.618047 10.833724 46 H 7.274666 6.488061 2.666037 8.525536 7.850906 47 H 11.234360 11.094291 4.655296 12.600711 12.476570 48 H 9.697089 8.688949 4.628185 10.915318 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860313 2.536344 9.745383 0.000000 25 C 2.089828 7.649761 5.229725 8.000338 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169636 27 C 7.983327 3.768200 9.669930 1.403621 7.768671 28 C 10.003540 4.411548 12.148268 2.425143 10.004868 29 C 9.139202 4.951283 10.892461 2.426007 8.733165 30 C 10.088749 5.212541 12.075890 2.799651 9.809020 31 C 11.324104 6.617392 13.335236 4.228203 10.894895 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631394 3.889952 34 H 2.645771 4.497636 5.139726 5.981862 4.132603 35 H 6.304824 4.871556 5.719308 4.864149 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697749 5.948898 5.370384 7.496883 38 H 3.671092 5.579698 5.075966 5.536586 3.129197 39 H 4.554378 7.206548 3.375023 7.309999 4.103265 40 H 4.637724 8.530783 2.164090 9.965474 5.932833 41 H 5.519937 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922610 4.803416 8.247895 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478638 5.778308 8.578914 1.081216 45 H 9.135443 2.738616 11.322613 2.164559 9.573080 46 H 7.325305 4.029016 8.748695 2.148149 7.001439 47 H 10.886393 5.076619 13.148527 3.409852 10.947183 48 H 9.441539 5.892846 11.027413 3.411071 8.806669 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731909 4.911309 6.825847 6.150567 7.008404 34 H 7.024886 6.428273 8.244723 7.741147 8.563311 35 H 6.187819 4.660827 7.125689 5.841464 6.979789 36 H 7.661148 6.340356 8.715524 7.574392 8.680368 37 H 6.510385 5.573765 7.606906 6.818029 7.743759 38 H 6.874906 5.163949 7.722066 6.239976 7.448563 39 H 8.704084 6.881618 9.575454 7.946370 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047910 10.426412 11.729341 42 H 9.279412 8.531287 10.408396 9.745105 10.622672 43 H 2.927560 4.311152 4.259440 5.312244 5.292624 44 H 9.750887 8.196892 10.477832 9.042898 10.156020 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926261 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855765 1.774300 38 H 8.613758 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621277 3.491033 40 H 13.895336 4.521078 6.125989 4.662506 6.452578 41 H 12.859453 5.808585 6.569947 6.159441 5.525949 42 H 11.905847 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590771 5.263125 5.934275 44 H 11.147573 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842648 5.943530 7.047769 6.647663 46 H 4.597639 5.563057 4.413162 5.916037 3.817489 47 H 2.673705 8.957234 7.720737 9.090647 8.141810 48 H 2.673388 8.041606 6.637249 8.267318 6.066403 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133986 4.672332 2.394605 0.000000 40 H 4.961062 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224836 4.234369 43 H 6.849192 5.674892 6.556673 8.261247 9.376091 44 H 7.091688 8.242646 3.647940 4.459923 6.724307 45 H 7.970158 6.712361 7.409590 9.223244 11.207163 46 H 5.513688 4.974376 4.243036 5.854093 9.416328 47 H 9.700432 8.515538 8.757590 10.637844 13.290394 48 H 7.821889 7.237591 6.324919 7.910477 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409183 4.166874 9.274831 0.000000 45 H 11.589705 9.337878 2.281225 10.236695 0.000000 46 H 8.334678 7.935889 4.777596 7.401143 4.298879 47 H 13.105064 11.246662 4.716159 11.429308 2.459446 48 H 10.351900 10.136526 6.332087 8.996084 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698294355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155708861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2393 720. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001249 -0.000001733 -0.000001414 2 9 0.000000844 -0.000001205 0.000001018 3 9 -0.000000656 0.000000885 0.000002699 4 8 -0.000000561 0.000000776 0.000000575 5 7 0.000000453 -0.000000548 0.000002250 6 7 0.000000163 -0.000000161 -0.000001385 7 7 -0.000000246 0.000000194 0.000002703 8 7 0.000000265 -0.000000407 0.000004000 9 7 -0.000000789 0.000001247 -0.000003413 10 6 -0.000000003 0.000000048 0.000000582 11 6 0.000000188 -0.000000219 -0.000000585 12 6 0.000000487 -0.000000724 0.000001200 13 6 -0.000000175 0.000000263 0.000001153 14 6 -0.000000378 0.000000555 -0.000001261 15 6 0.000000420 -0.000000625 -0.000001124 16 6 0.000000225 -0.000000383 0.000001407 17 6 -0.000000854 0.000001118 0.000001441 18 6 0.000000560 -0.000000689 -0.000001832 19 6 0.000000080 -0.000000175 0.000001848 20 6 -0.000000994 0.000001333 0.000002028 21 6 0.000000581 -0.000000927 0.000003202 22 6 0.000001163 -0.000001562 -0.000001967 23 6 -0.000000527 0.000000690 0.000002157 24 6 0.000000209 -0.000000299 -0.000002210 25 6 -0.000000193 0.000000174 0.000003750 26 6 0.000000580 -0.000000765 -0.000002825 27 6 -0.000000360 0.000000580 -0.000001890 28 6 0.000000338 -0.000000373 -0.000003133 29 6 -0.000000663 0.000000978 -0.000002210 30 6 -0.000000299 0.000000500 -0.000002821 31 6 -0.000000652 0.000000875 -0.000003112 32 1 0.000000528 -0.000000734 -0.000000579 33 1 0.000000555 -0.000000811 0.000000881 34 1 0.000000939 -0.000001358 0.000001121 35 1 -0.000000737 0.000001075 -0.000001321 36 1 -0.000000591 0.000000838 -0.000000895 37 1 -0.000000219 0.000000357 -0.000002084 38 1 -0.000000606 0.000000807 0.000001299 39 1 -0.000001165 0.000001612 0.000001345 40 1 0.000000455 -0.000000685 0.000002003 41 1 -0.000001459 0.000002001 0.000002292 42 1 0.000001013 -0.000001537 0.000003137 43 1 0.000001540 -0.000002113 -0.000002215 44 1 -0.000000586 0.000000713 0.000004248 45 1 0.000001076 -0.000001438 -0.000003045 46 1 -0.000000639 0.000000944 -0.000001442 47 1 0.000000581 -0.000000741 -0.000003595 48 1 -0.000001138 0.000001652 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 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= -5.46D-12 DEPred=-1.58D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00256 0.00334 0.00390 0.00654 Eigenvalues --- 0.00685 0.01021 0.01212 0.01495 0.01544 Eigenvalues --- 0.01828 0.01902 0.01928 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02162 0.02175 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02277 0.02464 Eigenvalues --- 0.02494 0.02512 0.02738 0.03130 0.04070 Eigenvalues --- 0.04909 0.05153 0.05449 0.05622 0.05665 Eigenvalues --- 0.05684 0.05957 0.06266 0.06522 0.07043 Eigenvalues --- 0.07864 0.08257 0.08898 0.09225 0.12488 Eigenvalues --- 0.14002 0.14912 0.15560 0.15976 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16013 0.16025 Eigenvalues --- 0.16058 0.16108 0.16188 0.16388 0.17302 Eigenvalues --- 0.17899 0.20408 0.20992 0.21772 0.22025 Eigenvalues --- 0.22496 0.22827 0.23161 0.23955 0.24232 Eigenvalues --- 0.24576 0.24760 0.24979 0.25009 0.25239 Eigenvalues --- 0.25453 0.25841 0.26259 0.26577 0.27519 Eigenvalues --- 0.28271 0.28738 0.30998 0.32167 0.32440 Eigenvalues --- 0.33370 0.33850 0.34288 0.34454 0.34455 Eigenvalues --- 0.34562 0.34739 0.34920 0.35270 0.35340 Eigenvalues --- 0.35374 0.35401 0.35471 0.35550 0.35575 Eigenvalues --- 0.35690 0.35914 0.35975 0.36301 0.36465 Eigenvalues --- 0.37967 0.41143 0.41932 0.42162 0.42349 Eigenvalues --- 0.43616 0.44637 0.45253 0.45877 0.46166 Eigenvalues --- 0.46574 0.46730 0.47169 0.47467 0.47828 Eigenvalues --- 0.49247 0.49432 0.49787 0.50177 0.52617 Eigenvalues --- 0.53279 0.53916 0.55346 0.56795 0.61893 Eigenvalues --- 0.63181 0.66791 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.72084281D-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= 1.76645118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 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D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.560916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632821 2.627171 2 9 0 -3.562656 -1.018493 1.751311 3 9 0 -6.953596 -0.906294 -1.480976 4 8 0 -0.769911 0.275783 -1.203426 5 7 0 -2.139029 1.986198 0.764119 6 7 0 1.556387 -1.068332 0.257608 7 7 0 -1.855442 2.696734 -0.349200 8 7 0 -3.726635 3.486166 0.631561 9 7 0 8.613793 0.927603 -1.746020 10 6 0 -1.497873 -0.216083 -0.101659 11 6 0 -0.873044 -1.582438 0.305177 12 6 0 -1.382056 0.793755 1.068243 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536158 -0.888736 15 6 0 0.489371 -1.405813 0.914328 16 6 0 -3.934345 -0.803632 0.467658 17 6 0 -3.417776 -0.208027 -1.772167 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274483 -0.974166 0.158690 20 6 0 -4.752319 -0.367967 -2.134244 21 6 0 -3.261180 2.458889 1.325360 22 6 0 2.411947 -1.233511 2.402316 23 6 0 -5.660323 -0.748646 -1.156130 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584685 -0.383282 26 6 0 5.139642 -0.644991 1.221755 27 6 0 3.983038 -0.109362 -0.833002 28 6 0 6.342569 -0.258820 0.652477 29 6 0 5.180579 0.277968 -1.414135 30 6 0 6.367993 0.206194 -0.671367 31 6 0 7.605735 0.603620 -1.263659 32 1 0 -1.530982 -2.008817 1.069286 33 1 0 -0.331579 1.063811 1.198866 34 1 0 -1.765726 0.383486 2.000952 35 1 0 -0.133832 -2.135175 -1.652071 36 1 0 -1.794024 -2.674812 -1.327212 37 1 0 -0.424425 -3.511166 -0.570246 38 1 0 -0.985532 1.225417 -1.277886 39 1 0 -2.686378 0.083484 -2.517742 40 1 0 -5.988707 -1.269853 0.918428 41 1 0 -5.088748 -0.202510 -3.151993 42 1 0 -3.687306 2.036022 2.224060 43 1 0 3.095248 -1.209149 3.239872 44 1 0 -2.900759 4.328123 -1.165699 45 1 0 5.137257 -1.017319 2.241168 46 1 0 3.057604 -0.056063 -1.396329 47 1 0 7.264184 -0.319537 1.222267 48 1 0 5.204253 0.637703 -2.437849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266737 6.301770 0.000000 5 N 4.998351 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058256 4.821080 7 N 5.869769 4.596699 6.344597 2.787308 1.350838 8 N 7.094591 4.644640 5.845493 4.734549 2.188142 9 N 9.345221 12.817352 15.677278 9.421951 11.092547 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110099 6.391093 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255233 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884028 3.516320 5.730089 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016566 5.125748 6.190783 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453847 7.753170 27 C 4.966850 8.027620 10.984760 4.782894 6.664974 28 C 6.077123 9.994900 13.481798 7.370044 8.774400 29 C 6.285554 9.388558 12.192012 5.954219 7.825568 30 C 6.759502 10.295000 13.392455 7.158044 8.808999 31 C 8.184047 11.681364 14.639030 8.382276 10.049072 32 H 2.797424 2.360847 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565956 2.075255 34 H 3.293390 2.292776 6.379761 3.357273 2.058590 35 H 4.400746 4.958510 6.931710 2.533496 5.181169 36 H 4.822398 3.917749 5.456417 3.125723 5.120323 37 H 3.893451 4.631580 7.088361 3.855030 5.911126 38 H 5.145136 4.566479 6.340602 0.976647 2.465589 39 H 6.426998 4.495224 4.501521 2.331792 3.832822 40 H 6.972943 2.577324 2.611576 5.841840 5.044373 41 H 8.347115 5.199729 2.601012 4.762146 5.369099 42 H 5.780842 3.093395 5.749188 4.832938 2.128631 43 H 2.449393 6.824944 11.106638 6.073498 6.613415 44 H 7.958241 6.126447 6.627519 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959308 8.009191 46 H 4.893371 7.393358 10.047596 3.846713 5.986933 47 H 6.780742 10.862269 14.484374 8.413386 9.692612 48 H 7.109459 9.856508 12.292796 6.111090 8.123721 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709146 12.825182 0.000000 10 C 3.191223 2.945104 4.383109 10.308138 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125871 11.733496 1.531781 14 C 3.005306 5.365020 6.865248 10.069496 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501121 4.152308 4.297950 12.858978 2.570163 17 C 5.440810 3.592125 4.418186 12.085073 2.544934 18 C 1.375826 5.982595 7.793719 6.859202 4.382409 19 C 6.832236 5.042154 4.744893 14.146691 3.860733 20 C 6.783159 4.579375 4.853457 13.434365 3.840038 21 C 6.065504 2.199277 1.324123 12.360954 3.507295 22 C 2.314959 6.420924 7.943117 7.768011 4.753077 23 C 7.360827 5.196048 4.986845 14.384303 4.326838 24 C 2.448988 6.709374 8.678398 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833097 4.039380 26 C 3.734771 7.909881 9.799268 4.832232 6.781739 27 C 2.828019 6.495851 8.632023 4.832472 5.530518 28 C 4.870192 8.771889 10.743102 3.509821 7.876743 29 C 4.212127 7.515990 9.685859 3.509862 6.824104 30 C 5.063493 8.598340 10.693800 2.592089 7.897767 31 C 6.457886 9.732997 11.845824 1.163537 9.214002 32 H 3.327940 4.925403 5.933577 10.930003 2.141519 33 H 2.999403 2.717555 4.209044 9.418629 2.165580 34 H 4.022867 3.298845 3.917527 11.048542 2.202771 35 H 2.764393 5.292331 7.051432 9.268785 2.819095 36 H 4.039516 5.460201 6.747550 11.021591 2.763156 37 H 3.252137 6.374535 7.830171 10.137776 3.497060 38 H 3.752383 1.945245 4.033686 9.615346 1.929747 39 H 5.199069 3.496013 4.751683 11.357903 2.709196 40 H 7.576658 5.867246 5.274370 15.005369 4.724257 41 H 7.518833 5.168708 5.456828 13.820765 4.711593 42 H 6.403145 3.227062 2.154185 12.973325 3.908269 43 H 3.358842 7.255804 8.682589 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020200 4.873405 45 H 4.093866 8.330789 10.071783 5.636195 7.082074 46 H 2.452315 5.728210 7.917425 5.653417 4.738580 47 H 5.836969 9.733189 11.646047 3.491064 8.862117 48 H 4.845923 7.644695 9.863863 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829179 20 C 4.740727 4.792097 2.440267 4.674961 6.151929 21 C 4.803779 2.523864 3.402084 5.991576 5.401065 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183379 6.522071 24 C 4.924542 5.527734 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153967 6.680277 8.288284 6.583081 4.722116 27 C 5.200667 5.763209 6.971317 5.365779 4.115781 28 C 7.344226 7.807087 9.382640 7.655735 5.970267 29 C 6.562278 7.035368 8.236757 6.632479 5.501299 30 C 7.522331 7.964592 9.362872 7.679867 6.298507 31 C 8.895493 9.287320 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161763 5.049966 3.426967 5.636359 6.479506 41 H 5.623912 5.704604 3.426535 5.379793 7.007019 42 H 4.969450 2.862398 3.711556 6.238412 5.568327 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419488 4.448450 4.798543 7.183226 6.978360 45 H 6.339649 6.867109 8.570010 6.883394 4.849152 46 H 4.546970 5.148483 6.111427 4.615963 3.709013 47 H 8.285557 8.718979 10.374761 8.627709 6.868254 48 H 7.027571 7.463009 8.476431 6.967884 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439891 4.090433 6.840396 4.147334 4.709934 22 C 6.648543 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602943 4.080656 7.279565 5.198221 4.728676 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053489 7.460819 2.478564 9.350564 8.835529 28 C 10.293005 10.057128 3.777475 11.649526 11.440030 29 C 9.369784 8.619518 3.758545 10.646593 9.979892 30 C 10.414188 9.856197 4.267153 11.731560 11.230806 31 C 11.753777 11.065042 5.695680 13.054215 12.426722 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909149 4.161200 4.713762 4.189096 5.155993 35 H 4.550842 3.809542 4.075211 5.572531 4.968495 36 H 3.362120 2.986567 5.339829 4.148939 3.837231 37 H 4.552749 4.616870 4.323528 5.521845 5.572832 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348075 4.591103 7.109979 3.980718 5.090013 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483709 4.605623 7.994934 5.958426 5.140001 45 H 9.245808 9.484219 2.740926 10.618047 10.833726 46 H 7.274659 6.488058 2.666037 8.525531 7.850904 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697082 8.688946 4.628185 10.915313 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711897 8.835111 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229728 8.000330 0.000000 26 C 8.956485 3.029917 11.059129 1.403617 9.169638 27 C 7.983304 3.768198 9.669928 1.403621 7.768646 28 C 10.003535 4.411548 12.148268 2.425143 10.004865 29 C 9.139176 4.951282 10.892459 2.426007 8.733137 30 C 10.088732 5.212540 12.075890 2.799650 9.809003 31 C 11.324085 6.617390 13.335235 4.228203 10.894875 32 H 4.797870 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775303 6.101355 4.631385 3.889952 34 H 2.645771 4.497636 5.139725 5.981855 4.132603 35 H 6.304826 4.871554 5.719312 4.864150 6.452136 36 H 5.961843 5.803182 4.322922 6.375287 6.415503 37 H 6.876195 4.697748 5.948899 5.370389 7.496884 38 H 3.671092 5.579702 5.075966 5.536584 3.129197 39 H 4.554380 7.206550 3.375023 7.310000 4.103268 40 H 4.637728 8.530781 2.164090 9.965471 5.932835 41 H 5.519941 9.390087 2.146725 9.746125 5.204041 42 H 1.080769 6.922609 4.803422 8.247885 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778310 8.578906 1.081216 45 H 9.135452 2.738617 11.322613 2.164558 9.573092 46 H 7.325271 4.029015 8.748692 2.148149 7.001402 47 H 10.886394 5.076620 13.148528 3.409852 10.947186 48 H 9.441505 5.892844 11.027411 3.411071 8.806631 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731909 4.911287 6.825844 6.150545 7.008391 34 H 7.024886 6.428256 8.244719 7.741131 8.563300 35 H 6.187815 4.660838 7.125688 5.841475 6.979794 36 H 7.661145 6.340365 8.715523 7.574401 8.680372 37 H 6.510381 5.573782 7.606906 6.818046 7.743768 38 H 6.874909 5.163936 7.722067 6.239963 7.448557 39 H 8.704086 6.881617 9.575456 7.946369 9.241526 40 H 11.150005 10.190679 12.375512 11.514753 12.545685 41 H 11.133078 9.363958 12.047912 10.426413 11.729342 42 H 9.279410 8.531265 10.408390 9.745081 10.622655 43 H 2.927561 4.311149 4.259440 5.312241 5.292622 44 H 9.750889 8.196866 10.477830 9.042869 10.156004 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300970 0.000000 34 H 9.926250 2.578026 1.778472 0.000000 35 H 8.219049 3.061663 4.289576 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775664 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566724 3.473949 3.486973 39 H 10.381275 4.310387 4.507694 4.621276 3.491036 40 H 13.895333 4.521077 6.125988 4.662505 6.452582 41 H 12.859454 5.808583 6.569947 6.159440 5.525953 42 H 11.905828 4.726940 3.641033 2.544233 6.711964 43 H 6.626644 5.172323 4.590773 5.263125 5.934273 44 H 11.147553 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943540 7.047776 6.647653 46 H 4.597639 5.563059 4.413130 5.916015 3.817509 47 H 2.673705 8.957233 7.720739 9.090647 8.141805 48 H 2.673388 8.041608 6.637221 8.267296 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133984 4.672332 2.394605 0.000000 40 H 4.961066 6.180685 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195806 7.016112 4.496698 5.224839 4.234375 43 H 6.849191 5.674891 6.556677 8.261249 9.376089 44 H 7.091688 8.242647 3.647940 4.459925 6.724309 45 H 7.970150 6.712349 7.409599 9.223246 11.207163 46 H 5.513703 4.974402 4.243013 5.854090 9.416322 47 H 9.700428 8.515533 8.757594 10.637847 13.290393 48 H 7.821902 7.237615 6.324900 7.910474 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587230 0.000000 44 H 5.409187 4.166874 9.274833 0.000000 45 H 11.589706 9.337886 2.281230 10.236708 0.000000 46 H 8.334678 7.935858 4.777592 7.401105 4.298879 47 H 13.105067 11.246661 4.716160 11.429312 2.459447 48 H 10.351900 10.136494 6.332083 8.996043 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699363415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156778023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001288 -0.000001735 -0.000001361 2 9 0.000000847 -0.000001206 0.000001014 3 9 -0.000000704 0.000000883 0.000002678 4 8 -0.000000532 0.000000782 0.000000611 5 7 0.000000301 -0.000000481 0.000002367 6 7 0.000000099 -0.000000185 -0.000001408 7 7 -0.000000167 0.000000199 0.000002688 8 7 0.000000263 -0.000000544 0.000004082 9 7 -0.000000797 0.000001231 -0.000003407 10 6 -0.000000105 0.000000044 0.000000553 11 6 0.000000169 -0.000000250 -0.000000618 12 6 0.000000493 -0.000000764 0.000001194 13 6 -0.000000240 0.000000240 0.000001177 14 6 -0.000000387 0.000000591 -0.000001244 15 6 0.000000479 -0.000000596 -0.000001190 16 6 0.000000290 -0.000000345 0.000001286 17 6 -0.000000771 0.000001114 0.000001545 18 6 0.000000551 -0.000000678 -0.000001833 19 6 0.000000083 -0.000000180 0.000001851 20 6 -0.000000980 0.000001347 0.000001991 21 6 0.000000596 -0.000000932 0.000003196 22 6 0.000001124 -0.000001575 -0.000001918 23 6 -0.000000513 0.000000663 0.000002242 24 6 0.000000210 -0.000000298 -0.000002209 25 6 -0.000000173 0.000000237 0.000003667 26 6 0.000000615 -0.000000747 -0.000002796 27 6 -0.000000363 0.000000564 -0.000001911 28 6 0.000000337 -0.000000315 -0.000003242 29 6 -0.000000558 0.000000969 -0.000002186 30 6 -0.000000250 0.000000500 -0.000002820 31 6 -0.000000733 0.000000859 -0.000003078 32 1 0.000000531 -0.000000735 -0.000000575 33 1 0.000000568 -0.000000811 0.000000877 34 1 0.000000955 -0.000001337 0.000001114 35 1 -0.000000742 0.000001068 -0.000001317 36 1 -0.000000581 0.000000838 -0.000000891 37 1 -0.000000214 0.000000352 -0.000002089 38 1 -0.000000602 0.000000811 0.000001285 39 1 -0.000001189 0.000001615 0.000001334 40 1 0.000000456 -0.000000687 0.000001998 41 1 -0.000001466 0.000002007 0.000002279 42 1 0.000001045 -0.000001522 0.000003084 43 1 0.000001532 -0.000002117 -0.000002209 44 1 -0.000000590 0.000000729 0.000004237 45 1 0.000001070 -0.000001417 -0.000003039 46 1 -0.000000659 0.000000923 -0.000001450 47 1 0.000000561 -0.000000730 -0.000003581 48 1 -0.000001149 0.000001622 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001463 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 0.000000026 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= -2.05D-11 DEPred=-1.56D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00218 0.00367 0.00422 0.00658 Eigenvalues --- 0.00684 0.01026 0.01296 0.01493 0.01545 Eigenvalues --- 0.01827 0.01905 0.01929 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02164 0.02175 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02238 Eigenvalues --- 0.02245 0.02257 0.02270 0.02280 0.02471 Eigenvalues --- 0.02496 0.02513 0.02739 0.03123 0.04071 Eigenvalues --- 0.04910 0.05153 0.05418 0.05628 0.05666 Eigenvalues --- 0.05684 0.05958 0.06199 0.06513 0.07023 Eigenvalues --- 0.07865 0.08269 0.08905 0.09233 0.12601 Eigenvalues --- 0.14311 0.14931 0.15664 0.15976 0.16000 Eigenvalues --- 0.16003 0.16006 0.16007 0.16014 0.16026 Eigenvalues --- 0.16072 0.16112 0.16202 0.16391 0.17310 Eigenvalues --- 0.17924 0.20401 0.21004 0.21886 0.22091 Eigenvalues --- 0.22552 0.22834 0.23239 0.24027 0.24262 Eigenvalues --- 0.24623 0.24760 0.24983 0.25007 0.25239 Eigenvalues --- 0.25468 0.25850 0.26251 0.26620 0.27554 Eigenvalues --- 0.28271 0.28757 0.30974 0.32180 0.32550 Eigenvalues --- 0.33360 0.33882 0.34288 0.34454 0.34467 Eigenvalues --- 0.34560 0.34749 0.34923 0.35302 0.35340 Eigenvalues --- 0.35380 0.35408 0.35469 0.35551 0.35598 Eigenvalues --- 0.35691 0.35916 0.35988 0.36288 0.36463 Eigenvalues --- 0.38005 0.41240 0.41954 0.42338 0.42511 Eigenvalues --- 0.43635 0.44659 0.45262 0.45914 0.46170 Eigenvalues --- 0.46594 0.46941 0.47316 0.47495 0.47839 Eigenvalues --- 0.49361 0.49513 0.49766 0.50605 0.52621 Eigenvalues --- 0.53367 0.53967 0.55592 0.56916 0.61947 Eigenvalues --- 0.63271 0.66920 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.61366847D-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= 1.41032819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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-3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.843852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632778 2.627173 2 9 0 -3.562664 -1.018519 1.751296 3 9 0 -6.953580 -0.906305 -1.481017 4 8 0 -0.769906 0.275826 -1.203397 5 7 0 -2.139061 1.986197 0.764161 6 7 0 1.556396 -1.068324 0.257605 7 7 0 -1.855469 2.696755 -0.349142 8 7 0 -3.726698 3.486131 0.631598 9 7 0 8.613819 0.927513 -1.746055 10 6 0 -1.497874 -0.216064 -0.101646 11 6 0 -0.873037 -1.582420 0.305173 12 6 0 -1.382075 0.793758 1.068273 13 6 0 -2.971752 -0.418639 -0.466335 14 6 0 -0.802253 -2.536124 -0.888752 15 6 0 0.489377 -1.405793 0.914326 16 6 0 -3.934346 -0.803644 0.467643 17 6 0 -3.417764 -0.207998 -1.772169 18 6 0 2.655995 -0.964091 1.077919 19 6 0 -5.274480 -0.974187 0.158662 20 6 0 -4.752303 -0.367946 -2.134259 21 6 0 -3.261232 2.458855 1.325389 22 6 0 2.411949 -1.233475 2.402317 23 6 0 -5.660311 -0.748650 -1.156158 24 6 0 3.943149 -0.572107 0.491540 25 6 0 -2.836365 3.584685 -0.383229 26 6 0 5.139642 -0.644917 1.221775 27 6 0 3.983065 -0.109457 -0.833040 28 6 0 6.342573 -0.258769 0.652489 29 6 0 5.180609 0.277850 -1.414182 30 6 0 6.368012 0.206149 -0.671389 31 6 0 7.605758 0.603550 -1.263688 32 1 0 -1.530972 -2.008813 1.069277 33 1 0 -0.331602 1.063824 1.198905 34 1 0 -1.765745 0.383473 2.000974 35 1 0 -0.133825 -2.135126 -1.652084 36 1 0 -1.794011 -2.674782 -1.327226 37 1 0 -0.424402 -3.511132 -0.570275 38 1 0 -0.985536 1.225458 -1.277846 39 1 0 -2.686364 0.083532 -2.517734 40 1 0 -5.988706 -1.269892 0.918389 41 1 0 -5.088725 -0.202476 -3.152007 42 1 0 -3.687364 2.035963 2.224075 43 1 0 3.095248 -1.209109 3.239876 44 1 0 -2.900807 4.328134 -1.165635 45 1 0 5.137247 -1.017166 2.241217 46 1 0 3.057639 -0.056213 -1.396386 47 1 0 7.264178 -0.319427 1.222299 48 1 0 5.204295 0.637510 -2.437921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545591 4.266736 6.301772 0.000000 5 N 4.998323 3.468342 6.048718 2.944696 0.000000 6 N 2.562171 5.332764 8.687276 3.058260 4.821110 7 N 5.869737 4.596697 6.344597 2.787310 1.350838 8 N 7.094565 4.644621 5.845460 4.734541 2.188142 9 N 9.345224 12.817381 15.677278 9.421968 11.092630 10 C 3.815758 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105374 6.373430 2.395725 3.814251 12 C 3.593714 2.916476 6.358518 2.409043 1.444791 13 C 4.998392 2.372112 4.137916 2.423565 2.826788 14 C 3.952755 4.110090 6.391081 2.829684 4.997055 15 C 1.749179 4.155663 7.834843 2.983016 4.293813 16 C 5.235031 1.353545 3.594940 3.737821 3.330792 17 C 6.233267 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255247 9.944618 4.298674 5.638724 19 C 6.554762 2.338538 2.347879 4.869180 4.354463 20 C 7.394405 4.115340 2.358427 4.140100 4.557615 21 C 5.884005 3.516303 5.730065 4.167382 1.340765 22 C 1.712524 6.013820 10.143986 5.040175 5.810467 23 C 7.505984 3.595309 1.342733 4.996783 4.854505 24 C 3.975731 7.623876 11.078870 5.079832 6.603977 25 C 7.016536 5.125738 6.190766 3.986411 2.087559 26 C 4.702747 8.726402 12.394330 6.453835 7.753172 27 C 4.966853 8.027652 10.984764 4.782922 6.665076 28 C 6.077124 9.994914 13.481796 7.370038 8.774420 29 C 6.285558 9.388591 12.192015 5.954248 7.825675 30 C 6.759504 10.295024 13.392455 7.158056 8.809067 31 C 8.184049 11.681391 14.639031 8.382290 10.049149 32 H 2.797428 2.360847 6.092963 3.311170 4.052527 33 H 3.241498 3.883433 7.410397 2.565951 2.075254 34 H 3.293367 2.292779 6.379767 3.357272 2.058591 35 H 4.400759 4.958502 6.931690 2.533497 5.181169 36 H 4.822408 3.917734 5.456401 3.125734 5.120321 37 H 3.893475 4.631576 7.088353 3.855032 5.911125 38 H 5.145109 4.566478 6.340602 0.976647 2.465591 39 H 6.426987 4.495224 4.501521 2.331795 3.832820 40 H 6.972949 2.577325 2.611576 5.841840 5.044370 41 H 8.347110 5.199728 2.601012 4.762148 5.369096 42 H 5.780822 3.093370 5.749157 4.832929 2.128630 43 H 2.449391 6.824953 11.106640 6.073477 6.613405 44 H 7.958211 6.126437 6.627502 4.578576 3.128744 45 H 4.435290 8.713695 12.651301 6.959285 8.009153 46 H 4.893374 7.393398 10.047603 3.846764 5.987077 47 H 6.780743 10.862277 14.484371 8.413373 9.692611 48 H 7.109462 9.856548 12.292800 6.111133 8.123864 6 7 8 9 10 6 N 0.000000 7 N 5.117108 0.000000 8 N 6.985271 2.255318 0.000000 9 N 7.602976 10.709229 12.825292 0.000000 10 C 3.191235 2.945105 4.383098 10.308162 0.000000 11 C 2.483687 4.438991 5.825817 10.025355 1.556551 12 C 3.571995 2.419621 3.596778 10.385386 1.549793 13 C 4.631448 3.311421 4.125849 11.733511 1.531780 14 C 3.005295 5.365023 6.865231 10.069467 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501129 4.152307 4.297926 12.858997 2.570162 17 C 5.440810 3.592125 4.418158 12.085076 2.544934 18 C 1.375826 5.982609 7.793744 6.859203 4.382414 19 C 6.832241 5.042154 4.744864 14.146705 3.860733 20 C 6.783158 4.579375 4.853425 13.434364 3.840038 21 C 6.065534 2.199278 1.324123 12.361053 3.507285 22 C 2.314959 6.420911 7.943117 7.768015 4.753070 23 C 7.360828 5.196048 4.986813 14.384308 4.326838 24 C 2.448988 6.709409 8.678448 5.391740 5.484831 25 C 6.430981 1.323532 1.353617 11.833198 4.039373 26 C 3.734775 7.909875 9.799277 4.832232 6.781739 27 C 2.828012 6.495957 8.632140 4.832473 5.530551 28 C 4.870195 8.771903 10.743133 3.509820 7.876748 29 C 4.212122 7.516103 9.685989 3.509863 6.824137 30 C 5.063492 8.598407 10.693887 2.592089 7.897787 31 C 6.457885 9.733074 11.845925 1.163537 9.214024 32 H 3.327939 4.925402 5.933564 10.930000 2.141520 33 H 2.999440 2.717551 4.209048 9.418701 2.165580 34 H 4.022894 3.298845 3.917527 11.048600 2.202773 35 H 2.764385 5.292333 7.051415 9.268758 2.819093 36 H 4.039509 5.460205 6.747527 11.021565 2.763158 37 H 3.252116 6.374537 7.830156 10.137725 3.497060 38 H 3.752395 1.945248 4.033681 9.615384 1.929747 39 H 5.199067 3.496014 4.751659 11.357902 2.709197 40 H 7.576664 5.867246 5.274342 15.005386 4.724256 41 H 7.518829 5.168708 5.456795 13.820756 4.711592 42 H 6.403174 3.227062 2.154186 12.973423 3.908256 43 H 3.358843 7.255785 8.682588 7.738172 5.766166 44 H 7.142411 2.102567 2.149676 12.020305 4.873400 45 H 4.093876 8.330741 10.071746 5.636193 7.082062 46 H 2.452302 5.728366 7.917584 5.653417 4.738629 47 H 5.836973 9.733178 11.646053 3.491063 8.862115 48 H 4.845915 7.644851 9.864036 3.491080 7.148835 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486807 17 C 3.560902 3.635334 1.395886 3.611301 4.890575 18 C 3.665179 4.404105 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851550 5.829182 20 C 4.740726 4.792097 2.440266 4.674952 6.151927 21 C 4.803771 2.523864 3.402065 5.991562 5.401069 22 C 3.912915 4.503773 6.154459 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183368 6.522071 24 C 4.924541 5.527768 6.982616 5.318026 3.578032 25 C 5.570235 3.465702 4.006475 6.469735 6.135884 26 C 6.153972 6.680280 8.288283 6.583092 4.722120 27 C 5.200661 5.763290 6.971337 5.365732 4.115777 28 C 7.344229 7.807104 9.382642 7.655737 5.970270 29 C 6.562272 7.035451 8.236778 6.632432 5.501295 30 C 7.522329 7.964644 9.362884 7.679844 6.298507 31 C 8.895491 9.287377 10.656659 8.982916 7.708701 32 H 1.094781 2.806524 2.638675 2.154755 2.114109 33 H 2.845086 1.092472 3.455592 4.188012 2.618015 34 H 2.745433 1.088792 2.861023 4.219346 3.076988 35 H 2.163972 4.187699 3.522238 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131165 3.614700 4.907388 40 H 5.161761 5.049967 3.426967 5.636347 6.479511 41 H 5.623911 5.704604 3.426534 5.379785 7.007016 42 H 4.969438 2.862396 3.711533 6.238393 5.568330 43 H 4.949659 5.364117 7.153274 5.830699 3.498204 44 H 6.419484 4.448450 4.798532 7.183219 6.978359 45 H 6.339660 6.867081 8.570002 6.883429 4.849161 46 H 4.546958 5.148598 6.111457 4.615887 3.709006 47 H 8.285562 8.718980 10.374758 8.627722 6.868258 48 H 7.027561 7.463115 8.476459 6.967818 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439870 4.090412 6.840423 4.147311 4.709910 22 C 6.648547 7.243169 1.373374 8.011392 8.523859 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880932 7.709734 1.467738 9.232396 9.085559 25 C 4.602930 4.080640 7.279584 5.198207 4.728659 26 C 9.106654 9.076552 2.508200 10.473421 10.449413 27 C 8.053512 7.460827 2.478564 9.350580 8.835532 28 C 10.293013 10.057123 3.777476 11.649532 11.440024 29 C 9.369807 8.619526 3.758545 10.646610 9.979894 30 C 10.414204 9.856198 4.267154 11.731572 11.230804 31 C 11.753795 11.065044 5.695681 13.054228 12.426720 32 H 2.755104 3.857037 4.315347 3.989175 4.830327 33 H 4.123341 4.468692 3.612868 5.446800 5.718613 34 H 2.909154 4.161204 4.713783 4.189102 5.155998 35 H 4.550829 3.809527 4.075210 5.572514 4.968476 36 H 3.362105 2.986565 5.339827 4.148921 3.837223 37 H 4.552744 4.616867 4.323518 5.521838 5.572826 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651580 1.083857 3.414800 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348047 4.591079 7.110008 3.980687 5.089985 43 H 7.567355 8.279018 2.219692 8.921962 9.548452 44 H 5.483697 4.605607 7.994950 5.958413 5.139983 45 H 9.245807 9.484210 2.740928 10.618048 10.833719 46 H 7.274689 6.488073 2.666036 8.525553 7.850912 47 H 11.234363 11.094284 4.655297 12.600713 12.476564 48 H 9.697111 8.688959 4.628184 10.915334 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711872 8.835111 0.000000 24 C 7.860352 2.536345 9.745384 0.000000 25 C 2.089828 7.649753 5.229712 8.000371 0.000000 26 C 8.956496 3.029916 11.059128 1.403617 9.169637 27 C 7.983412 3.768204 9.669936 1.403621 7.768760 28 C 10.003566 4.411548 12.148268 2.425144 10.004886 29 C 9.139295 4.951287 10.892466 2.426007 8.733263 30 C 10.088813 5.212544 12.075893 2.799652 9.809082 31 C 11.324176 6.617395 13.335239 4.228204 10.894967 32 H 4.797859 4.233766 4.857161 5.688928 5.924613 33 H 3.247282 3.775296 6.101354 4.631428 3.889951 34 H 2.645772 4.497635 5.139731 5.981889 4.132603 35 H 6.304814 4.871561 5.719293 4.864141 6.452127 36 H 5.961823 5.803186 4.322907 6.375277 6.415494 37 H 6.876183 4.697756 5.948892 5.370364 7.496877 38 H 3.671089 5.579683 5.075966 5.536597 3.129194 39 H 4.554364 7.206539 3.375023 7.309996 4.103253 40 H 4.637706 8.530790 2.164089 9.965483 5.932822 41 H 5.519918 9.390080 2.146725 9.746118 5.204023 42 H 1.080769 6.922617 4.803391 8.247935 3.149725 43 H 7.584461 1.081201 9.808004 2.945854 8.443422 44 H 3.135173 8.478629 5.778294 8.578946 1.081216 45 H 9.135421 2.738612 11.322611 2.164559 9.573047 46 H 7.325419 4.029021 8.748705 2.148148 7.001564 47 H 10.886402 5.076618 13.148525 3.409852 10.947181 48 H 9.441660 5.892851 11.027421 3.411072 8.806804 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810328 6.134409 8.076452 7.512771 8.386294 33 H 5.731913 4.911388 6.825865 6.150646 7.008454 34 H 7.024892 6.428330 8.244738 7.741207 8.563350 35 H 6.187830 4.660788 7.125693 5.841426 6.979772 36 H 7.661156 6.340325 8.715526 7.574360 8.680352 37 H 6.510393 5.573706 7.606902 6.817969 7.743725 38 H 6.874897 5.163995 7.722066 6.240023 7.448587 39 H 8.704076 6.881622 9.575447 7.946373 9.241523 40 H 11.150012 10.190698 12.375521 11.514773 12.545699 41 H 11.133069 9.363954 12.047902 10.426408 11.729334 42 H 9.279427 8.531369 10.408425 9.745195 10.622736 43 H 2.927558 4.311160 4.259441 5.312253 5.292630 44 H 9.750886 8.196982 10.477849 9.043000 10.156084 45 H 1.085282 3.406924 2.133549 3.878258 3.390361 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323335 3.300968 0.000000 34 H 9.926305 2.578024 1.778471 0.000000 35 H 8.219023 3.061663 4.289584 4.727720 0.000000 36 H 9.955258 2.501187 4.743117 4.520027 1.775663 37 H 9.049580 2.483866 4.905999 4.855767 1.774300 38 H 8.613786 4.033237 2.566720 3.473950 3.486974 39 H 10.381273 4.310393 4.507691 4.621280 3.491024 40 H 13.895349 4.521080 6.125989 4.662511 6.452565 41 H 12.859446 5.808589 6.569945 6.159444 5.525934 42 H 11.905919 4.726923 3.641040 2.544233 6.711947 43 H 6.626653 5.172324 4.590761 5.263121 5.934281 44 H 11.147648 6.857709 4.779914 5.184219 7.047449 45 H 4.583080 6.842657 5.943504 7.047752 6.647693 46 H 4.597639 5.563048 4.413272 5.916115 3.817421 47 H 2.673705 8.957238 7.720739 9.090650 8.141823 48 H 2.673388 8.041598 6.637349 8.267393 6.066347 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133991 4.672331 2.394605 0.000000 40 H 4.961046 6.180677 6.006824 4.954207 0.000000 41 H 4.505248 6.274429 4.731558 2.501088 4.303193 42 H 6.195777 7.016095 4.496693 5.224820 4.234344 43 H 6.849195 5.674900 6.556655 8.261237 9.376098 44 H 7.091681 8.242640 3.647938 4.459911 6.724297 45 H 7.970183 6.712398 7.409564 9.223234 11.207167 46 H 5.513637 4.974287 4.243112 5.854103 9.416346 47 H 9.700442 8.515548 8.757579 10.637834 13.290399 48 H 7.821842 7.237510 6.324987 7.910484 11.840028 41 42 43 44 45 41 H 0.000000 42 H 5.989715 0.000000 43 H 10.432972 7.587237 0.000000 44 H 5.409167 4.166875 9.274818 0.000000 45 H 11.589698 9.337862 2.281211 10.236659 0.000000 46 H 8.334677 7.935994 4.777605 7.401271 4.298879 47 H 13.105055 11.246675 4.716157 11.429303 2.459445 48 H 10.351896 10.136640 6.332098 8.996226 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697499146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154912959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3188 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001139 -0.000001815 -0.000001623 2 9 0.000000737 -0.000001212 0.000000969 3 9 -0.000000765 0.000000853 0.000002685 4 8 -0.000000571 0.000000666 0.000000311 5 7 0.000000304 -0.000000753 0.000002436 6 7 0.000000251 -0.000000084 -0.000001368 7 7 -0.000000188 0.000000127 0.000002610 8 7 0.000000432 -0.000000290 0.000003906 9 7 -0.000000893 0.000001214 -0.000003394 10 6 0.000000078 -0.000000139 0.000000846 11 6 0.000000155 -0.000000011 -0.000000634 12 6 0.000000670 -0.000000611 0.000001201 13 6 -0.000000170 0.000000333 0.000000834 14 6 -0.000000377 0.000000384 -0.000001296 15 6 0.000000490 -0.000000631 -0.000000802 16 6 0.000000137 -0.000000456 0.000001670 17 6 -0.000000853 0.000001107 0.000001453 18 6 0.000000273 -0.000000844 -0.000001970 19 6 0.000000120 -0.000000174 0.000001882 20 6 -0.000001114 0.000001294 0.000002069 21 6 0.000000827 -0.000001017 0.000003086 22 6 0.000001215 -0.000001525 -0.000001771 23 6 -0.000000290 0.000000799 0.000002079 24 6 0.000000397 -0.000000274 -0.000002166 25 6 -0.000000591 0.000000351 0.000003954 26 6 0.000000784 -0.000000754 -0.000002813 27 6 -0.000000419 0.000000701 -0.000002143 28 6 0.000000157 -0.000000487 -0.000002951 29 6 -0.000000665 0.000000941 -0.000002114 30 6 -0.000000280 0.000000555 -0.000002978 31 6 -0.000000580 0.000000925 -0.000003111 32 1 0.000000577 -0.000000722 -0.000000565 33 1 0.000000529 -0.000000761 0.000000936 34 1 0.000000860 -0.000001425 0.000001047 35 1 -0.000000719 0.000001111 -0.000001313 36 1 -0.000000576 0.000000842 -0.000000885 37 1 -0.000000236 0.000000387 -0.000002087 38 1 -0.000000615 0.000000880 0.000001344 39 1 -0.000001113 0.000001606 0.000001392 40 1 0.000000464 -0.000000690 0.000002030 41 1 -0.000001476 0.000002003 0.000002265 42 1 0.000000972 -0.000001436 0.000003071 43 1 0.000001615 -0.000002069 -0.000002245 44 1 -0.000000559 0.000000698 0.000004227 45 1 0.000001043 -0.000001477 -0.000003032 46 1 -0.000000608 0.000000957 -0.000001438 47 1 0.000000609 -0.000000759 -0.000003562 48 1 -0.000001178 0.000001684 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000069 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= 1.03D-10 DEPred=-1.84D-11 R=-5.57D+00 Trust test=-5.57D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00183 0.00276 0.00368 0.00396 0.00646 Eigenvalues --- 0.00685 0.01027 0.01292 0.01494 0.01544 Eigenvalues --- 0.01828 0.01905 0.01929 0.02052 0.02063 Eigenvalues --- 0.02124 0.02131 0.02161 0.02177 0.02178 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02280 0.02470 Eigenvalues --- 0.02497 0.02513 0.02740 0.03130 0.04055 Eigenvalues --- 0.04912 0.05112 0.05419 0.05616 0.05666 Eigenvalues --- 0.05682 0.05964 0.06101 0.06510 0.07034 Eigenvalues --- 0.07861 0.08270 0.08857 0.09233 0.12518 Eigenvalues --- 0.13987 0.14916 0.15677 0.15976 0.16000 Eigenvalues --- 0.16002 0.16005 0.16006 0.16013 0.16026 Eigenvalues --- 0.16066 0.16107 0.16196 0.16393 0.17308 Eigenvalues --- 0.17924 0.20397 0.21008 0.21891 0.22086 Eigenvalues --- 0.22545 0.22835 0.23088 0.23887 0.24250 Eigenvalues --- 0.24579 0.24758 0.24977 0.25008 0.25241 Eigenvalues --- 0.25471 0.25840 0.26265 0.26484 0.27437 Eigenvalues --- 0.28261 0.28758 0.30971 0.32173 0.32552 Eigenvalues --- 0.33353 0.33882 0.34274 0.34454 0.34460 Eigenvalues --- 0.34560 0.34719 0.34923 0.35232 0.35339 Eigenvalues --- 0.35376 0.35403 0.35466 0.35551 0.35593 Eigenvalues --- 0.35688 0.35913 0.35988 0.36284 0.36454 Eigenvalues --- 0.37801 0.40990 0.41776 0.42340 0.42413 Eigenvalues --- 0.43588 0.44630 0.45248 0.45873 0.46152 Eigenvalues --- 0.46588 0.46948 0.47190 0.47474 0.47831 Eigenvalues --- 0.49360 0.49502 0.49686 0.50487 0.52602 Eigenvalues --- 0.53371 0.53952 0.55443 0.56915 0.61964 Eigenvalues --- 0.63225 0.66928 1.26252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.65812101D-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= 1.82917479D-03 Quartic linear search produced a step of -0.93681. Iteration 1 RMS(Cart)= 0.00005352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 -0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 -0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08287 0.00000 -0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 -0.00000 0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 -0.00000 0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 -0.00000 0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 0.00000 2.10083 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 -0.00000 0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 -0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 0.00000 2.09582 A82 2.09323 0.00000 -0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 0.00000 3.14164 A85 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 -0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 -0.00000 0.00000 -0.00000 -3.12652 D3 -0.00433 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12623 -0.00000 -0.00001 -0.00000 -0.00001 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 0.00000 1.34122 D8 3.00616 0.00000 0.00001 0.00000 0.00001 3.00618 D9 0.01312 0.00000 -0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 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3.13572 0.00000 0.00000 -0.00000 0.00000 3.13573 D84 -0.00595 0.00000 0.00000 -0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00001 0.00000 0.00001 -3.12643 D87 3.13052 -0.00000 -0.00001 0.00000 -0.00001 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96787 0.00000 0.00006 0.00000 0.00006 -2.96781 D90 0.17576 0.00000 0.00006 0.00000 0.00006 0.17582 D91 0.18827 0.00000 0.00006 0.00000 0.00007 0.18833 D92 -2.95129 0.00000 0.00006 0.00000 0.00007 -2.95123 D93 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.987936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632813 2.627172 2 9 0 -3.562656 -1.018500 1.751309 3 9 0 -6.953595 -0.906295 -1.480980 4 8 0 -0.769910 0.275786 -1.203423 5 7 0 -2.139032 1.986197 0.764122 6 7 0 1.556388 -1.068333 0.257608 7 7 0 -1.855444 2.696735 -0.349195 8 7 0 -3.726637 3.486165 0.631566 9 7 0 8.613795 0.927593 -1.746024 10 6 0 -1.497873 -0.216083 -0.101658 11 6 0 -0.873044 -1.582437 0.305177 12 6 0 -1.382058 0.793754 1.068245 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802264 -2.536156 -0.888737 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803636 0.467656 17 6 0 -3.417775 -0.208023 -1.772167 18 6 0 2.655988 -0.964105 1.077921 19 6 0 -5.274483 -0.974171 0.158687 20 6 0 -4.752318 -0.367964 -2.134246 21 6 0 -3.261183 2.458888 1.325363 22 6 0 2.411946 -1.233503 2.402317 23 6 0 -5.660322 -0.748647 -1.156133 24 6 0 3.943138 -0.572106 0.491546 25 6 0 -2.836321 3.584685 -0.383277 26 6 0 5.139642 -0.644986 1.221756 27 6 0 3.983040 -0.109367 -0.833004 28 6 0 6.342570 -0.258818 0.652477 29 6 0 5.180581 0.277960 -1.414139 30 6 0 6.367994 0.206190 -0.671369 31 6 0 7.605737 0.603612 -1.263662 32 1 0 -1.530981 -2.008818 1.069285 33 1 0 -0.331582 1.063810 1.198871 34 1 0 -1.765730 0.383484 2.000953 35 1 0 -0.133830 -2.135173 -1.652072 36 1 0 -1.794023 -2.674810 -1.327213 37 1 0 -0.424424 -3.511164 -0.570247 38 1 0 -0.985532 1.225419 -1.277882 39 1 0 -2.686378 0.083491 -2.517741 40 1 0 -5.988707 -1.269861 0.918423 41 1 0 -5.088747 -0.202504 -3.151994 42 1 0 -3.687309 2.036020 2.224062 43 1 0 3.095247 -1.209137 3.239874 44 1 0 -2.900760 4.328125 -1.165693 45 1 0 5.137257 -1.017309 2.241171 46 1 0 3.057606 -0.056071 -1.396333 47 1 0 7.264184 -0.319531 1.222268 48 1 0 5.204256 0.637689 -2.437854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545611 4.266737 6.301771 0.000000 5 N 4.998346 3.468349 6.048720 2.944696 0.000000 6 N 2.562171 5.332751 8.687276 3.058256 4.821083 7 N 5.869763 4.596701 6.344597 2.787307 1.350838 8 N 7.094585 4.644645 5.845495 4.734549 2.188142 9 N 9.345221 12.817354 15.677277 9.421952 11.092555 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105372 6.373432 2.395726 3.814251 12 C 3.593735 2.916478 6.358517 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110095 6.391093 2.829681 4.997057 15 C 1.749178 4.155656 7.834843 2.983023 4.293809 16 C 5.235030 1.353545 3.594940 3.737821 3.330797 17 C 6.233274 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255233 9.944617 4.298679 5.638703 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884023 3.516325 5.730090 4.167389 1.340765 22 C 1.712524 6.013809 10.143984 5.040190 5.810469 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623858 11.078869 5.079829 6.603939 25 C 7.016560 5.125752 6.190784 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753170 27 C 4.966850 8.027622 10.984760 4.782895 6.664981 28 C 6.077123 9.994901 13.481797 7.370043 8.774402 29 C 6.285555 9.388560 12.192012 5.954221 7.825576 30 C 6.759502 10.295001 13.392455 7.158045 8.809005 31 C 8.184047 11.681365 14.639030 8.382277 10.049079 32 H 2.797425 2.360844 6.092959 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565956 2.075255 34 H 3.293387 2.292776 6.379759 3.357273 2.058590 35 H 4.400748 4.958508 6.931710 2.533496 5.181169 36 H 4.822400 3.917745 5.456416 3.125724 5.120323 37 H 3.893456 4.631576 7.088361 3.855031 5.911126 38 H 5.145131 4.566480 6.340602 0.976647 2.465589 39 H 6.426997 4.495224 4.501521 2.331793 3.832820 40 H 6.972942 2.577324 2.611576 5.841840 5.044374 41 H 8.347115 5.199728 2.601012 4.762147 5.369096 42 H 5.780838 3.093400 5.749189 4.832939 2.128631 43 H 2.449393 6.824942 11.106638 6.073493 6.613409 44 H 7.958235 6.126451 6.627520 4.578580 3.128744 45 H 4.435290 8.713693 12.651301 6.959306 8.009189 46 H 4.893371 7.393361 10.047596 3.846715 5.986942 47 H 6.780743 10.862269 14.484373 8.413384 9.692613 48 H 7.109459 9.856510 12.292796 6.111092 8.123731 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709152 12.825190 0.000000 10 C 3.191224 2.945104 4.383110 10.308140 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385331 1.549793 13 C 4.631443 3.311421 4.125873 11.733497 1.531781 14 C 3.005305 5.365020 6.865249 10.069492 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501121 4.152309 4.297953 12.858979 2.570162 17 C 5.440811 3.592123 4.418185 12.085073 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832236 5.042155 4.744896 14.146692 3.860733 20 C 6.783159 4.579374 4.853457 13.434365 3.840038 21 C 6.065507 2.199277 1.324123 12.360962 3.507295 22 C 2.314959 6.420919 7.943112 7.768011 4.753075 23 C 7.360827 5.196048 4.986847 14.384303 4.326838 24 C 2.448988 6.709375 8.678400 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833105 4.039380 26 C 3.734771 7.909880 9.799268 4.832232 6.781739 27 C 2.828018 6.495858 8.632030 4.832472 5.530521 28 C 4.870192 8.771890 10.743103 3.509821 7.876743 29 C 4.212127 7.515997 9.685867 3.509862 6.824106 30 C 5.063493 8.598345 10.693805 2.592089 7.897769 31 C 6.457886 9.733003 11.845831 1.163537 9.214004 32 H 3.327940 4.925402 5.933577 10.930003 2.141519 33 H 2.999406 2.717556 4.209043 9.418637 2.165580 34 H 4.022871 3.298845 3.917526 11.048549 2.202771 35 H 2.764392 5.292331 7.051433 9.268781 2.819095 36 H 4.039515 5.460201 6.747550 11.021587 2.763156 37 H 3.252136 6.374535 7.830172 10.137772 3.497060 38 H 3.752384 1.945244 4.033686 9.615349 1.929747 39 H 5.199070 3.496010 4.751680 11.357903 2.709196 40 H 7.576658 5.867248 5.274374 15.005370 4.724257 41 H 7.518834 5.168706 5.456826 13.820764 4.711593 42 H 6.403148 3.227062 2.154185 12.973332 3.908270 43 H 3.358842 7.255797 8.682582 7.738163 5.766172 44 H 7.142388 2.102567 2.149676 12.020207 4.873406 45 H 4.093867 8.330785 10.071779 5.636194 7.082073 46 H 2.452315 5.728219 7.917435 5.653416 4.738583 47 H 5.836969 9.733188 11.646047 3.491063 8.862117 48 H 4.845923 7.644706 9.863874 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486803 17 C 3.560903 3.635333 1.395886 3.611309 4.890578 18 C 3.665178 4.404087 5.861206 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851560 5.829179 20 C 4.740727 4.792096 2.440267 4.674962 6.151930 21 C 4.803779 2.523864 3.402085 5.991576 5.401066 22 C 3.912915 4.503774 6.154460 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183379 6.522071 24 C 4.924541 5.527736 6.982610 5.318038 3.578032 25 C 5.570241 3.465703 4.006488 6.469743 6.135884 26 C 6.153968 6.680278 8.288284 6.583081 4.722116 27 C 5.200667 5.763216 6.971318 5.365775 4.115781 28 C 7.344226 7.807089 9.382640 7.655734 5.970267 29 C 6.562278 7.035375 8.236758 6.632476 5.501298 30 C 7.522331 7.964597 9.362873 7.679865 6.298507 31 C 8.895492 9.287325 10.656646 8.982940 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618007 34 H 2.745431 1.088792 2.861018 4.219345 3.076982 35 H 2.163972 4.187697 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745980 3.881369 2.131164 3.614705 4.907393 40 H 5.161762 5.049966 3.426967 5.636357 6.479506 41 H 5.623913 5.704603 3.426535 5.379795 7.007020 42 H 4.969451 2.862397 3.711557 6.238413 5.568327 43 H 4.949660 5.364121 7.153276 5.830695 3.498204 44 H 6.419488 4.448451 4.798544 7.183226 6.978360 45 H 6.339649 6.867108 8.570009 6.883395 4.849153 46 H 4.546969 5.148492 6.111429 4.615959 3.709013 47 H 8.285557 8.718981 10.374760 8.627709 6.868254 48 H 7.027570 7.463017 8.476433 6.967880 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439894 4.090432 6.840396 4.147337 4.709933 22 C 6.648542 7.243174 1.373374 8.011386 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085561 25 C 4.602946 4.080655 7.279564 5.198224 4.728675 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053490 7.460819 2.478564 9.350565 8.835529 28 C 10.293006 10.057128 3.777475 11.649526 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755100 3.857033 4.315346 3.989171 4.830323 33 H 4.123340 4.468693 3.612844 5.446799 5.718615 34 H 2.909148 4.161198 4.713764 4.189095 5.155991 35 H 4.550840 3.809544 4.075211 5.572529 4.968495 36 H 3.362117 2.986569 5.339829 4.148937 3.837232 37 H 4.552747 4.616872 4.323529 5.521843 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348079 4.591103 7.109980 3.980721 5.090012 43 H 7.567350 8.279024 2.219691 8.921956 9.548456 44 H 5.483711 4.605622 7.994933 5.958429 5.140001 45 H 9.245808 9.484219 2.740926 10.618047 10.833725 46 H 7.274660 6.488058 2.666037 8.525532 7.850905 47 H 11.234360 11.094292 4.655296 12.600711 12.476572 48 H 9.697084 8.688947 4.628184 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711898 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649757 5.229729 8.000331 0.000000 26 C 8.956485 3.029918 11.059129 1.403617 9.169636 27 C 7.983310 3.768199 9.669929 1.403621 7.768652 28 C 10.003537 4.411548 12.148268 2.425143 10.004865 29 C 9.139184 4.951282 10.892459 2.426007 8.733145 30 C 10.088738 5.212541 12.075890 2.799651 9.809008 31 C 11.324091 6.617391 13.335235 4.228203 10.894882 32 H 4.797871 4.233764 4.857157 5.688929 5.924620 33 H 3.247277 3.775297 6.101354 4.631388 3.889952 34 H 2.645771 4.497634 5.139724 5.981859 4.132603 35 H 6.304827 4.871555 5.719311 4.864149 6.452137 36 H 5.961844 5.803183 4.322921 6.375286 6.415504 37 H 6.876195 4.697752 5.948899 5.370388 7.496885 38 H 3.671092 5.579697 5.075966 5.536584 3.129197 39 H 4.554379 7.206549 3.375023 7.310000 4.103265 40 H 4.637731 8.530781 2.164090 9.965472 5.932839 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922605 4.803423 8.247888 3.149725 43 H 7.584454 1.081201 9.808003 2.945851 8.443426 44 H 3.135173 8.478634 5.778312 8.578907 1.081216 45 H 9.135449 2.738618 11.322613 2.164558 9.573088 46 H 7.325281 4.029015 8.748693 2.148149 7.001411 47 H 10.886394 5.076620 13.148528 3.409852 10.947185 48 H 9.441516 5.892844 11.027411 3.411071 8.806642 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731910 4.911295 6.825847 6.150554 7.008397 34 H 7.024889 6.428263 8.244723 7.741138 8.563306 35 H 6.187815 4.660834 7.125687 5.841471 6.979791 36 H 7.661145 6.340362 8.715523 7.574398 8.680370 37 H 6.510382 5.573777 7.606905 6.818041 7.743765 38 H 6.874908 5.163940 7.722067 6.239967 7.448559 39 H 8.704085 6.881618 9.575456 7.946370 9.241526 40 H 11.150005 10.190680 12.375512 11.514755 12.545685 41 H 11.133078 9.363957 12.047911 10.426412 11.729341 42 H 9.279411 8.531272 10.408392 9.745089 10.622661 43 H 2.927562 4.311149 4.259441 5.312242 5.292622 44 H 9.750887 8.196872 10.477830 9.042877 10.156008 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323273 3.300969 0.000000 34 H 9.926256 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289577 4.727718 0.000000 36 H 9.955279 2.501189 4.743113 4.520028 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310390 4.507693 4.621275 3.491039 40 H 13.895333 4.521076 6.125988 4.662504 6.452580 41 H 12.859454 5.808585 6.569947 6.159438 5.525954 42 H 11.905835 4.726940 3.641032 2.544232 6.711965 43 H 6.626645 5.172324 4.590766 5.263123 5.934274 44 H 11.147559 6.857715 4.779915 5.184219 7.047459 45 H 4.583081 6.842646 5.943537 7.047776 6.647655 46 H 4.597639 5.563059 4.413140 5.916023 3.817503 47 H 2.673705 8.957233 7.720740 9.090650 8.141805 48 H 2.673388 8.041607 6.637232 8.267305 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133988 4.672335 2.394604 0.000000 40 H 4.961062 6.180682 6.006824 4.954207 0.000000 41 H 4.505256 6.274437 4.731557 2.501089 4.303193 42 H 6.195806 7.016113 4.496698 5.224838 4.234379 43 H 6.849193 5.674895 6.556671 8.261247 9.376088 44 H 7.091689 8.242648 3.647940 4.459922 6.724313 45 H 7.970151 6.712352 7.409595 9.223246 11.207163 46 H 5.513699 4.974396 4.243019 5.854091 9.416323 47 H 9.700428 8.515534 8.757592 10.637846 13.290393 48 H 7.821897 7.237608 6.324906 7.910475 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432978 7.587225 0.000000 44 H 5.409184 4.166874 9.274825 0.000000 45 H 11.589706 9.337884 2.281230 10.236703 0.000000 46 H 8.334678 7.935867 4.777593 7.401114 4.298879 47 H 13.105066 11.246662 4.716160 11.429310 2.459446 48 H 10.351900 10.136505 6.332084 8.996055 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699354544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156769159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001294 -0.000001694 -0.000001398 2 9 0.000000840 -0.000001206 0.000001095 3 9 -0.000000685 0.000000881 0.000002685 4 8 -0.000000575 0.000000777 0.000000580 5 7 0.000000194 -0.000000367 0.000002459 6 7 0.000000101 -0.000000162 -0.000001470 7 7 -0.000000140 0.000000152 0.000002674 8 7 0.000000138 -0.000000571 0.000004271 9 7 -0.000000933 0.000001189 -0.000003345 10 6 -0.000000085 0.000000026 0.000000617 11 6 0.000000129 -0.000000265 -0.000000637 12 6 0.000000465 -0.000000757 0.000001217 13 6 -0.000000241 0.000000248 0.000001103 14 6 -0.000000387 0.000000589 -0.000001276 15 6 0.000000472 -0.000000590 -0.000001103 16 6 0.000000241 -0.000000330 0.000001151 17 6 -0.000000734 0.000001108 0.000001615 18 6 0.000000510 -0.000000648 -0.000001849 19 6 0.000000125 -0.000000178 0.000001893 20 6 -0.000000961 0.000001342 0.000001991 21 6 0.000000680 -0.000001044 0.000003146 22 6 0.000001127 -0.000001662 -0.000001842 23 6 -0.000000554 0.000000668 0.000002245 24 6 0.000000342 -0.000000309 -0.000002178 25 6 -0.000000058 0.000000229 0.000003568 26 6 0.000000515 -0.000000721 -0.000002762 27 6 -0.000000425 0.000000504 -0.000001931 28 6 0.000000280 -0.000000450 -0.000002933 29 6 -0.000000788 0.000000985 -0.000002307 30 6 -0.000000448 0.000000462 -0.000002777 31 6 -0.000000158 0.000001046 -0.000003347 32 1 0.000000571 -0.000000752 -0.000000582 33 1 0.000000553 -0.000000797 0.000000864 34 1 0.000000986 -0.000001328 0.000001088 35 1 -0.000000751 0.000001068 -0.000001310 36 1 -0.000000565 0.000000837 -0.000000881 37 1 -0.000000215 0.000000360 -0.000002084 38 1 -0.000000587 0.000000806 0.000001285 39 1 -0.000001191 0.000001600 0.000001342 40 1 0.000000453 -0.000000682 0.000001993 41 1 -0.000001481 0.000002002 0.000002256 42 1 0.000001062 -0.000001460 0.000003017 43 1 0.000001550 -0.000002128 -0.000002232 44 1 -0.000000604 0.000000759 0.000004204 45 1 0.000001072 -0.000001407 -0.000003069 46 1 -0.000000646 0.000000941 -0.000001442 47 1 0.000000636 -0.000000725 -0.000003579 48 1 -0.000001124 0.000001656 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000042 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= -1.02D-10 DEPred=-3.99D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00162 0.00227 0.00363 0.00412 0.00651 Eigenvalues --- 0.00685 0.01028 0.01296 0.01490 0.01542 Eigenvalues --- 0.01828 0.01905 0.01929 0.02051 0.02063 Eigenvalues --- 0.02124 0.02130 0.02163 0.02176 0.02179 Eigenvalues --- 0.02184 0.02197 0.02204 0.02223 0.02236 Eigenvalues --- 0.02245 0.02257 0.02270 0.02278 0.02472 Eigenvalues --- 0.02498 0.02514 0.02741 0.03128 0.04080 Eigenvalues --- 0.04914 0.05204 0.05422 0.05618 0.05667 Eigenvalues --- 0.05684 0.05946 0.06026 0.06510 0.07025 Eigenvalues --- 0.07863 0.08277 0.08821 0.09232 0.12608 Eigenvalues --- 0.14298 0.14918 0.15714 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16014 0.16028 Eigenvalues --- 0.16062 0.16113 0.16198 0.16389 0.17315 Eigenvalues --- 0.17939 0.20410 0.20985 0.21904 0.22127 Eigenvalues --- 0.22557 0.22839 0.23240 0.23978 0.24275 Eigenvalues --- 0.24646 0.24757 0.24981 0.25004 0.25248 Eigenvalues --- 0.25475 0.25846 0.26240 0.26601 0.27406 Eigenvalues --- 0.28262 0.28784 0.30968 0.32222 0.32556 Eigenvalues --- 0.33353 0.33886 0.34293 0.34454 0.34468 Eigenvalues --- 0.34561 0.34732 0.34923 0.35334 0.35342 Eigenvalues --- 0.35382 0.35412 0.35470 0.35550 0.35607 Eigenvalues --- 0.35711 0.35914 0.35979 0.36299 0.36471 Eigenvalues --- 0.37938 0.41270 0.42059 0.42193 0.42382 Eigenvalues --- 0.43591 0.44499 0.45275 0.45873 0.46377 Eigenvalues --- 0.46592 0.47022 0.47273 0.47486 0.47862 Eigenvalues --- 0.49388 0.49540 0.49744 0.50614 0.52602 Eigenvalues --- 0.53462 0.53956 0.55617 0.56929 0.61891 Eigenvalues --- 0.63256 0.66751 1.26497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.91117603D-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: 0.67290 0.32710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.236886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632817 2.627169 2 9 0 -3.562658 -1.018498 1.751307 3 9 0 -6.953593 -0.906294 -1.480985 4 8 0 -0.769910 0.275794 -1.203420 5 7 0 -2.139036 1.986197 0.764131 6 7 0 1.556389 -1.068330 0.257607 7 7 0 -1.855448 2.696739 -0.349184 8 7 0 -3.726648 3.486158 0.631576 9 7 0 8.613799 0.927584 -1.746027 10 6 0 -1.497873 -0.216079 -0.101657 11 6 0 -0.873043 -1.582434 0.305174 12 6 0 -1.382059 0.793754 1.068250 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802263 -2.536150 -0.888743 15 6 0 0.489372 -1.405810 0.914325 16 6 0 -3.934346 -0.803633 0.467655 17 6 0 -3.417774 -0.208020 -1.772168 18 6 0 2.655989 -0.964106 1.077920 19 6 0 -5.274483 -0.974169 0.158684 20 6 0 -4.752316 -0.367961 -2.134248 21 6 0 -3.261190 2.458881 1.325371 22 6 0 2.411947 -1.233508 2.402315 23 6 0 -5.660321 -0.748645 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584686 -0.383265 26 6 0 5.139640 -0.644962 1.221764 27 6 0 3.983046 -0.109396 -0.833015 28 6 0 6.342568 -0.258796 0.652484 29 6 0 5.180587 0.277929 -1.414150 30 6 0 6.367997 0.206185 -0.671371 31 6 0 7.605741 0.603605 -1.263665 32 1 0 -1.530980 -2.008817 1.069281 33 1 0 -0.331583 1.063813 1.198874 34 1 0 -1.765728 0.383481 2.000956 35 1 0 -0.133830 -2.135163 -1.652077 36 1 0 -1.794022 -2.674804 -1.327219 37 1 0 -0.424421 -3.511158 -0.570257 38 1 0 -0.985533 1.225427 -1.277877 39 1 0 -2.686376 0.083495 -2.517741 40 1 0 -5.988707 -1.269859 0.918419 41 1 0 -5.088744 -0.202501 -3.151996 42 1 0 -3.687316 2.036008 2.224067 43 1 0 3.095248 -1.209147 3.239872 44 1 0 -2.900770 4.328127 -1.165679 45 1 0 5.137251 -1.017261 2.241188 46 1 0 3.057615 -0.056119 -1.396350 47 1 0 7.264179 -0.319489 1.222283 48 1 0 5.204266 0.637637 -2.437873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545611 4.266737 6.301770 0.000000 5 N 4.998346 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821086 7 N 5.869764 4.596696 6.344597 2.787309 1.350838 8 N 7.094586 4.644633 5.845488 4.734548 2.188142 9 N 9.345222 12.817358 15.677278 9.421956 11.092565 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593736 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110099 6.391091 2.829681 4.997057 15 C 1.749178 4.155659 7.834843 2.983024 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255236 9.944617 4.298680 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140098 4.557619 21 C 5.884023 3.516314 5.730085 4.167388 1.340764 22 C 1.712524 6.013812 10.143985 5.040192 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078870 5.079831 6.603945 25 C 7.016561 5.125744 6.190779 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453843 7.753163 27 C 4.966851 8.027629 10.984762 4.782903 6.665003 28 C 6.077123 9.994901 13.481797 7.370042 8.774398 29 C 6.285556 9.388566 12.192013 5.954228 7.825597 30 C 6.759503 10.295005 13.392455 7.158047 8.809014 31 C 8.184048 11.681370 14.639031 8.382280 10.049089 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241526 3.883432 7.410397 2.565955 2.075255 34 H 3.293385 2.292777 6.379763 3.357273 2.058590 35 H 4.400748 4.958510 6.931707 2.533496 5.181169 36 H 4.822400 3.917748 5.456414 3.125725 5.120323 37 H 3.893456 4.631581 7.088359 3.855031 5.911126 38 H 5.145132 4.566479 6.340602 0.976647 2.465591 39 H 6.426995 4.495224 4.501521 2.331793 3.832824 40 H 6.972944 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762146 5.369100 42 H 5.780837 3.093387 5.749184 4.832937 2.128630 43 H 2.449392 6.824945 11.106639 6.073495 6.613414 44 H 7.958236 6.126443 6.627515 4.578580 3.128744 45 H 4.435289 8.713690 12.651301 6.959301 8.009170 46 H 4.893372 7.393371 10.047599 3.846731 5.986978 47 H 6.780742 10.862268 14.484372 8.413381 9.692602 48 H 7.109461 9.856519 12.292799 6.111103 8.123763 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602977 10.709165 12.825206 0.000000 10 C 3.191225 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125867 11.733500 1.531781 14 C 3.005304 5.365021 6.865245 10.069489 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501123 4.152307 4.297944 12.858982 2.570162 17 C 5.440810 3.592126 4.418182 12.085074 2.544934 18 C 1.375826 5.982598 7.793724 6.859203 4.382410 19 C 6.832237 5.042152 4.744886 14.146694 3.860733 20 C 6.783159 4.579376 4.853453 13.434365 3.840038 21 C 6.065509 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420923 7.943117 7.768013 4.753076 23 C 7.360827 5.196047 4.986840 14.384305 4.326838 24 C 2.448988 6.709382 8.678408 5.391740 5.484822 25 C 6.430960 1.323532 1.353616 11.833120 4.039379 26 C 3.734773 7.909873 9.799261 4.832232 6.781737 27 C 2.828016 6.495883 8.632057 4.832473 5.530528 28 C 4.870193 8.771887 10.743101 3.509821 7.876742 29 C 4.212125 7.516022 9.685895 3.509863 6.824113 30 C 5.063493 8.598356 10.693818 2.592089 7.897772 31 C 6.457886 9.733015 11.845846 1.163537 9.214007 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999409 2.717554 4.209044 9.418644 2.165580 34 H 4.022871 3.298845 3.917526 11.048553 2.202772 35 H 2.764392 5.292332 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021584 2.763156 37 H 3.252133 6.374535 7.830168 10.137765 3.497060 38 H 3.752386 1.945246 4.033687 9.615355 1.929747 39 H 5.199068 3.496015 4.751682 11.357903 2.709196 40 H 7.576659 5.867244 5.274362 15.005373 4.724257 41 H 7.518832 5.168709 5.456824 13.820764 4.711593 42 H 6.403150 3.227062 2.154185 12.973345 3.908267 43 H 3.358843 7.255802 8.682590 7.738166 5.766174 44 H 7.142392 2.102567 2.149676 12.020225 4.873404 45 H 4.093871 8.330767 10.071760 5.636194 7.082068 46 H 2.452310 5.728261 7.917476 5.653417 4.738596 47 H 5.836971 9.733177 11.646036 3.491064 8.862114 48 H 4.845920 7.644742 9.863914 3.491079 7.148804 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560901 3.635334 1.395886 3.611305 4.890577 18 C 3.665178 4.404089 5.861208 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851560 5.829180 20 C 4.740726 4.792098 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527740 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135885 26 C 6.153970 6.680271 8.288282 6.583087 4.722118 27 C 5.200665 5.763232 6.971324 5.365764 4.115780 28 C 7.344228 7.807085 9.382640 7.655739 5.970268 29 C 6.562276 7.035390 8.236763 6.632465 5.501297 30 C 7.522331 7.964602 9.362875 7.679862 6.298507 31 C 8.895492 9.287331 10.656648 8.982937 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076981 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745977 3.881371 2.131164 3.614700 4.907391 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711553 6.238408 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978361 45 H 6.339653 6.867093 8.570006 6.883409 4.849156 46 H 4.546965 5.148518 6.111437 4.615937 3.709010 47 H 8.285559 8.718971 10.374758 8.627717 6.868255 48 H 7.027567 7.463039 8.476440 6.967863 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090431 6.840400 4.147329 4.709931 22 C 6.648544 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085561 25 C 4.602939 4.080655 7.279569 5.198217 4.728674 26 C 9.106650 9.076556 2.508199 10.473417 10.449418 27 C 8.053496 7.460822 2.478564 9.350569 8.835531 28 C 10.293005 10.057126 3.777475 11.649526 11.440028 29 C 9.369790 8.619521 3.758545 10.646598 9.979894 30 C 10.414191 9.856198 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426722 32 H 2.755102 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612848 5.446800 5.718615 34 H 2.909150 4.161201 4.713765 4.189098 5.155995 35 H 4.550840 3.809539 4.075211 5.572528 4.968491 36 H 3.362118 2.986566 5.339829 4.148937 3.837229 37 H 4.552749 4.616869 4.323527 5.521845 5.572830 38 H 3.982394 2.866163 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591101 7.109983 3.980712 5.090010 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483705 4.605621 7.994939 5.958422 5.139999 45 H 9.245806 9.484216 2.740927 10.618045 10.833723 46 H 7.274669 6.488064 2.666037 8.525538 7.850908 47 H 11.234358 11.094290 4.655296 12.600710 12.476569 48 H 9.697091 8.688951 4.628185 10.915320 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860313 2.536345 9.745383 0.000000 25 C 2.089828 7.649761 5.229725 8.000339 0.000000 26 C 8.956478 3.029916 11.059128 1.403617 9.169630 27 C 7.983334 3.768201 9.669931 1.403621 7.768680 28 C 10.003534 4.411547 12.148268 2.425143 10.004863 29 C 9.139208 4.951284 10.892462 2.426007 8.733173 30 C 10.088749 5.212542 12.075891 2.799651 9.809021 31 C 11.324104 6.617392 13.335237 4.228203 10.894896 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631393 3.889951 34 H 2.645771 4.497634 5.139727 5.981860 4.132603 35 H 6.304824 4.871555 5.719308 4.864148 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876192 4.697749 5.948898 5.370384 7.496884 38 H 3.671093 5.579699 5.075966 5.536587 3.129198 39 H 4.554380 7.206548 3.375023 7.309999 4.103268 40 H 4.637722 8.530783 2.164090 9.965474 5.932831 41 H 5.519939 9.390086 2.146725 9.746123 5.204040 42 H 1.080769 6.922609 4.803417 8.247894 3.149725 43 H 7.584461 1.081201 9.808004 2.945852 8.443433 44 H 3.135173 8.478639 5.778307 8.578916 1.081216 45 H 9.135431 2.738614 11.322612 2.164559 9.573069 46 H 7.325318 4.029018 8.748697 2.148149 7.001455 47 H 10.886383 5.076619 13.148526 3.409852 10.947174 48 H 9.441550 5.892847 11.027415 3.411071 8.806684 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134413 8.076451 7.512775 8.386296 33 H 5.731903 4.911315 6.825842 6.150571 7.008403 34 H 7.024880 6.428276 8.244717 7.741150 8.563309 35 H 6.187822 4.660822 7.125692 5.841460 6.979789 36 H 7.661151 6.340352 8.715527 7.574388 8.680368 37 H 6.510391 5.573759 7.606911 6.818024 7.743759 38 H 6.874903 5.163955 7.722064 6.239981 7.448564 39 H 8.704083 6.881620 9.575454 7.946372 9.241526 40 H 11.150005 10.190685 12.375513 11.514759 12.545688 41 H 11.133076 9.363958 12.047910 10.426413 11.729341 42 H 9.279405 8.531293 10.408389 9.745110 10.622671 43 H 2.927559 4.311154 4.259440 5.312246 5.292625 44 H 9.750881 8.196902 10.477828 9.042908 10.156023 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323280 3.300970 0.000000 34 H 9.926260 2.578026 1.778471 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520029 1.775663 37 H 9.049617 2.483865 4.905996 4.855765 1.774300 38 H 8.613759 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310387 4.507693 4.621278 3.491032 40 H 13.895336 4.521078 6.125989 4.662507 6.452580 41 H 12.859453 5.808583 6.569947 6.159442 5.525949 42 H 11.905847 4.726936 3.641034 2.544233 6.711961 43 H 6.626648 5.172323 4.590772 5.263123 5.934274 44 H 11.147575 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842650 5.943520 7.047760 6.647669 46 H 4.597639 5.563055 4.413173 5.916044 3.817478 47 H 2.673705 8.957235 7.720729 9.090639 8.141815 48 H 2.673388 8.041604 6.637257 8.267323 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133983 4.672330 2.394606 0.000000 40 H 4.961063 6.180684 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195800 7.016108 4.496697 5.224838 4.234368 43 H 6.849192 5.674892 6.556674 8.261247 9.376090 44 H 7.091687 8.242647 3.647941 4.459926 6.724305 45 H 7.970164 6.712372 7.409585 9.223243 11.207162 46 H 5.513680 4.974364 4.243046 5.854096 9.416330 47 H 9.700436 8.515545 8.757585 10.637843 13.290392 48 H 7.821882 7.237583 6.324927 7.910479 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432978 7.587230 0.000000 44 H 5.409185 4.166874 9.274833 0.000000 45 H 11.589704 9.337865 2.281221 10.236684 0.000000 46 H 8.334680 7.935900 4.777598 7.401161 4.298879 47 H 13.105064 11.246652 4.716158 11.429299 2.459446 48 H 10.351901 10.136536 6.332089 8.996100 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698077395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155491946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2116 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001216 -0.000001754 -0.000001414 2 9 0.000000840 -0.000001212 0.000001002 3 9 -0.000000673 0.000000884 0.000002696 4 8 -0.000000499 0.000000772 0.000000548 5 7 0.000000478 -0.000000692 0.000002313 6 7 0.000000195 -0.000000160 -0.000001338 7 7 -0.000000197 0.000000246 0.000002680 8 7 0.000000348 -0.000000387 0.000003938 9 7 -0.000000787 0.000001245 -0.000003421 10 6 -0.000000026 0.000000044 0.000000628 11 6 0.000000190 -0.000000191 -0.000000614 12 6 0.000000528 -0.000000744 0.000001179 13 6 -0.000000169 0.000000284 0.000001146 14 6 -0.000000375 0.000000548 -0.000001266 15 6 0.000000453 -0.000000621 -0.000001115 16 6 0.000000218 -0.000000391 0.000001488 17 6 -0.000000883 0.000001117 0.000001395 18 6 0.000000522 -0.000000721 -0.000001884 19 6 0.000000070 -0.000000181 0.000001847 20 6 -0.000001015 0.000001331 0.000002026 21 6 0.000000558 -0.000000840 0.000003126 22 6 0.000001178 -0.000001523 -0.000001970 23 6 -0.000000486 0.000000698 0.000002142 24 6 0.000000209 -0.000000295 -0.000002206 25 6 -0.000000353 0.000000192 0.000003808 26 6 0.000000602 -0.000000751 -0.000002834 27 6 -0.000000361 0.000000581 -0.000001898 28 6 0.000000324 -0.000000369 -0.000003142 29 6 -0.000000650 0.000000967 -0.000002185 30 6 -0.000000280 0.000000515 -0.000002839 31 6 -0.000000704 0.000000855 -0.000003079 32 1 0.000000514 -0.000000738 -0.000000559 33 1 0.000000565 -0.000000814 0.000000880 34 1 0.000000925 -0.000001366 0.000001120 35 1 -0.000000739 0.000001076 -0.000001314 36 1 -0.000000591 0.000000836 -0.000000892 37 1 -0.000000218 0.000000356 -0.000002084 38 1 -0.000000629 0.000000816 0.000001310 39 1 -0.000001156 0.000001622 0.000001343 40 1 0.000000458 -0.000000688 0.000002011 41 1 -0.000001457 0.000002003 0.000002296 42 1 0.000001004 -0.000001550 0.000003157 43 1 0.000001544 -0.000002103 -0.000002217 44 1 -0.000000576 0.000000692 0.000004264 45 1 0.000001080 -0.000001447 -0.000003045 46 1 -0.000000628 0.000000950 -0.000001440 47 1 0.000000580 -0.000000751 -0.000003595 48 1 -0.000001143 0.000001659 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004264 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000025 Search for a local minimum. Step number 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 DE= 3.41D-11 DEPred=-9.24D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.51515670D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00002 0.00002 -2.96781 D90 0.17579 0.00000 0.00000 0.00002 0.00002 0.17581 D91 0.18830 0.00000 0.00000 0.00003 0.00003 0.18833 D92 -2.95126 0.00000 0.00000 0.00003 0.00003 -2.95123 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000016 0.000004 NO Predicted change in Energy=-3.146900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627171 2 9 0 -3.562656 -1.018496 1.751310 3 9 0 -6.953595 -0.906295 -1.480979 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139032 1.986198 0.764122 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855444 2.696735 -0.349196 8 7 0 -3.726640 3.486164 0.631564 9 7 0 8.613795 0.927596 -1.746022 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873043 -1.582436 0.305177 12 6 0 -1.382058 0.793755 1.068245 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802265 -2.536156 -0.888737 15 6 0 0.489372 -1.405811 0.914328 16 6 0 -3.934345 -0.803633 0.467657 17 6 0 -3.417775 -0.208024 -1.772167 18 6 0 2.655989 -0.964107 1.077921 19 6 0 -5.274483 -0.974169 0.158688 20 6 0 -4.752318 -0.367965 -2.134246 21 6 0 -3.261183 2.458888 1.325362 22 6 0 2.411947 -1.233508 2.402316 23 6 0 -5.660322 -0.748647 -1.156132 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836323 3.584685 -0.383279 26 6 0 5.139642 -0.644987 1.221756 27 6 0 3.983040 -0.109367 -0.833004 28 6 0 6.342570 -0.258818 0.652477 29 6 0 5.180581 0.277961 -1.414138 30 6 0 6.367995 0.206191 -0.671368 31 6 0 7.605737 0.603614 -1.263661 32 1 0 -1.530981 -2.008817 1.069286 33 1 0 -0.331581 1.063812 1.198869 34 1 0 -1.765729 0.383485 2.000953 35 1 0 -0.133831 -2.135172 -1.652072 36 1 0 -1.794023 -2.674811 -1.327212 37 1 0 -0.424423 -3.511163 -0.570247 38 1 0 -0.985532 1.225419 -1.277883 39 1 0 -2.686378 0.083489 -2.517742 40 1 0 -5.988707 -1.269857 0.918425 41 1 0 -5.088747 -0.202507 -3.151994 42 1 0 -3.687310 2.036020 2.224061 43 1 0 3.095249 -1.209145 3.239873 44 1 0 -2.900763 4.328123 -1.165695 45 1 0 5.137257 -1.017311 2.241171 46 1 0 3.057606 -0.056071 -1.396332 47 1 0 7.264184 -0.319532 1.222268 48 1 0 5.204256 0.637692 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998350 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058256 4.821083 7 N 5.869767 4.596699 6.344596 2.787308 1.350838 8 N 7.094590 4.644640 5.845492 4.734549 2.188142 9 N 9.345221 12.817354 15.677278 9.421953 11.092554 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593739 2.916478 6.358517 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110097 6.391093 2.829681 4.997056 15 C 1.749178 4.155657 7.834844 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233274 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255234 9.944617 4.298680 5.638705 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884027 3.516321 5.730088 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810474 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603940 25 C 7.016565 5.125749 6.190781 3.986415 2.087559 26 C 4.702747 8.726393 12.394332 6.453846 7.753172 27 C 4.966850 8.027623 10.984760 4.782896 6.664981 28 C 6.077123 9.994901 13.481798 7.370044 8.774403 29 C 6.285555 9.388560 12.192012 5.954221 7.825575 30 C 6.759502 10.295002 13.392455 7.158045 8.809005 31 C 8.184047 11.681366 14.639031 8.382277 10.049078 32 H 2.797424 2.360846 6.092959 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565956 2.075255 34 H 3.293390 2.292776 6.379761 3.357273 2.058590 35 H 4.400747 4.958509 6.931709 2.533496 5.181169 36 H 4.822398 3.917747 5.456416 3.125724 5.120323 37 H 3.893453 4.631579 7.088361 3.855031 5.911125 38 H 5.145134 4.566480 6.340601 0.976647 2.465589 39 H 6.426997 4.495224 4.501521 2.331793 3.832821 40 H 6.972943 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762147 5.369098 42 H 5.780842 3.093396 5.749188 4.832938 2.128631 43 H 2.449393 6.824945 11.106639 6.073496 6.613415 44 H 7.958240 6.126447 6.627517 4.578579 3.128744 45 H 4.435289 8.713694 12.651302 6.959307 8.009190 46 H 4.893371 7.393361 10.047597 3.846716 5.986942 47 H 6.780742 10.862270 14.484374 8.413386 9.692614 48 H 7.109459 9.856510 12.292797 6.111093 8.123730 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825190 0.000000 10 C 3.191224 2.945104 4.383109 10.308140 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385330 1.549793 13 C 4.631443 3.311420 4.125871 11.733498 1.531781 14 C 3.005305 5.365020 6.865247 10.069493 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501122 4.152308 4.297949 12.858980 2.570162 17 C 5.440811 3.592124 4.418184 12.085074 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382410 19 C 6.832236 5.042153 4.744892 14.146692 3.860733 20 C 6.783159 4.579374 4.853455 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360961 3.507295 22 C 2.314959 6.420924 7.943118 7.768011 4.753077 23 C 7.360827 5.196047 4.986844 14.384304 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833105 4.039379 26 C 3.734771 7.909883 9.799270 4.832232 6.781740 27 C 2.828018 6.495859 8.632031 4.832472 5.530521 28 C 4.870192 8.771892 10.743105 3.509821 7.876744 29 C 4.212127 7.515998 9.685868 3.509862 6.824106 30 C 5.063493 8.598346 10.693806 2.592089 7.897769 31 C 6.457886 9.733004 11.845832 1.163537 9.214004 32 H 3.327940 4.925402 5.933576 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418635 2.165580 34 H 4.022870 3.298845 3.917526 11.048547 2.202771 35 H 2.764393 5.292331 7.051431 9.268783 2.819095 36 H 4.039516 5.460201 6.747549 11.021589 2.763156 37 H 3.252135 6.374535 7.830171 10.137772 3.497060 38 H 3.752384 1.945245 4.033686 9.615349 1.929747 39 H 5.199069 3.496012 4.751681 11.357903 2.709196 40 H 7.576658 5.867246 5.274369 15.005370 4.724257 41 H 7.518833 5.168706 5.456825 13.820765 4.711593 42 H 6.403148 3.227062 2.154185 12.973332 3.908269 43 H 3.358842 7.255803 8.682590 7.738163 5.766175 44 H 7.142388 2.102567 2.149676 12.020208 4.873405 45 H 4.093867 8.330788 10.071782 5.636195 7.082074 46 H 2.452315 5.728220 7.917435 5.653416 4.738583 47 H 5.836969 9.733190 11.646049 3.491064 8.862117 48 H 4.845923 7.644705 9.863874 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827710 4.486804 17 C 3.560903 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404088 5.861207 4.277685 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740727 4.792097 2.440267 4.674961 6.151929 21 C 4.803779 2.523864 3.402083 5.991575 5.401066 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183379 6.522071 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153968 6.680278 8.288284 6.583081 4.722116 27 C 5.200667 5.763215 6.971319 5.365776 4.115781 28 C 7.344226 7.807089 9.382641 7.655734 5.970267 29 C 6.562278 7.035374 8.236759 6.632476 5.501299 30 C 7.522331 7.964596 9.362874 7.679865 6.298507 31 C 8.895493 9.287324 10.656647 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861018 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881369 2.131164 3.614703 4.907392 40 H 5.161762 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704603 3.426535 5.379794 7.007019 42 H 4.969450 2.862398 3.711556 6.238412 5.568328 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419488 4.448451 4.798542 7.183225 6.978360 45 H 6.339649 6.867109 8.570010 6.883395 4.849153 46 H 4.546969 5.148491 6.111429 4.615959 3.709013 47 H 8.285557 8.718981 10.374761 8.627709 6.868254 48 H 7.027571 7.463016 8.476433 6.967881 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751687 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439891 4.090431 6.840398 4.147334 4.709932 22 C 6.648543 7.243176 1.373374 8.011388 8.523864 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709735 1.467738 9.232389 9.085561 25 C 4.602943 4.080654 7.279567 5.198221 4.728674 26 C 9.106651 9.076558 2.508199 10.473418 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835529 28 C 10.293006 10.057128 3.777475 11.649527 11.440030 29 C 9.369786 8.619518 3.758545 10.646595 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230807 31 C 11.753779 11.065043 5.695680 13.054216 12.426722 32 H 2.755101 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612846 5.446799 5.718615 34 H 2.909149 4.161199 4.713764 4.189096 5.155993 35 H 4.550841 3.809542 4.075211 5.572529 4.968494 36 H 3.362118 2.986568 5.339829 4.148938 3.837232 37 H 4.552748 4.616871 4.323527 5.521845 5.572832 38 H 3.982394 2.866162 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348076 4.591103 7.109981 3.980718 5.090012 43 H 7.567352 8.279026 2.219691 8.921957 9.548457 44 H 5.483708 4.605621 7.994936 5.958426 5.139999 45 H 9.245809 9.484219 2.740926 10.618047 10.833726 46 H 7.274661 6.488059 2.666037 8.525532 7.850905 47 H 11.234360 11.094293 4.655296 12.600711 12.476572 48 H 9.697084 8.688947 4.628185 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711896 8.835111 0.000000 24 C 7.860308 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229726 8.000333 0.000000 26 C 8.956486 3.029917 11.059129 1.403617 9.169639 27 C 7.983311 3.768199 9.669929 1.403621 7.768654 28 C 10.003539 4.411547 12.148269 2.425143 10.004868 29 C 9.139184 4.951282 10.892460 2.426007 8.733146 30 C 10.088739 5.212541 12.075890 2.799650 9.809010 31 C 11.324091 6.617391 13.335236 4.228203 10.894883 32 H 4.797870 4.233764 4.857157 5.688929 5.924620 33 H 3.247277 3.775303 6.101354 4.631389 3.889952 34 H 2.645771 4.497637 5.139725 5.981858 4.132603 35 H 6.304826 4.871555 5.719310 4.864150 6.452135 36 H 5.961843 5.803182 4.322921 6.375286 6.415503 37 H 6.876195 4.697748 5.948899 5.370386 7.496884 38 H 3.671092 5.579701 5.075965 5.536585 3.129197 39 H 4.554379 7.206550 3.375023 7.310000 4.103266 40 H 4.637728 8.530782 2.164090 9.965472 5.932835 41 H 5.519939 9.390087 2.146725 9.746125 5.204039 42 H 1.080769 6.922610 4.803421 8.247889 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778309 8.578910 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573092 46 H 7.325281 4.029015 8.748693 2.148149 7.001412 47 H 10.886396 5.076620 13.148528 3.409852 10.947188 48 H 9.441515 5.892844 11.027412 3.411071 8.806642 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731911 4.911294 6.825847 6.150553 7.008396 34 H 7.024888 6.428262 8.244722 7.741137 8.563305 35 H 6.187815 4.660835 7.125687 5.841472 6.979792 36 H 7.661145 6.340363 8.715523 7.574399 8.680371 37 H 6.510381 5.573777 7.606904 6.818041 7.743764 38 H 6.874910 5.163941 7.722068 6.239968 7.448560 39 H 8.704086 6.881618 9.575456 7.946370 9.241526 40 H 11.150006 10.190681 12.375513 11.514755 12.545686 41 H 11.133078 9.363958 12.047912 10.426413 11.729342 42 H 9.279413 8.531272 10.408393 9.745089 10.622661 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750891 8.196874 10.477833 9.042879 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323272 3.300969 0.000000 34 H 9.926255 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566724 3.473949 3.486974 39 H 10.381275 4.310388 4.507693 4.621276 3.491036 40 H 13.895334 4.521077 6.125988 4.662505 6.452580 41 H 12.859454 5.808584 6.569947 6.159440 5.525952 42 H 11.905835 4.726940 3.641033 2.544233 6.711963 43 H 6.626644 5.172323 4.590772 5.263126 5.934274 44 H 11.147561 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842646 5.943539 7.047776 6.647655 46 H 4.597639 5.563059 4.413139 5.916022 3.817504 47 H 2.673705 8.957233 7.720741 9.090649 8.141806 48 H 2.673388 8.041607 6.637230 8.267303 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133986 4.672333 2.394604 0.000000 40 H 4.961064 6.180684 6.006823 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195805 7.016112 4.496697 5.224838 4.234375 43 H 6.849191 5.674891 6.556676 8.261249 9.376090 44 H 7.091688 8.242647 3.647940 4.459923 6.724309 45 H 7.970151 6.712351 7.409597 9.223246 11.207163 46 H 5.513700 4.974395 4.243020 5.854091 9.416324 47 H 9.700428 8.515533 8.757594 10.637846 13.290393 48 H 7.821899 7.237608 6.324906 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409184 4.166874 9.274833 0.000000 45 H 11.589706 9.337886 2.281229 10.236707 0.000000 46 H 8.334678 7.935867 4.777593 7.401115 4.298879 47 H 13.105066 11.246663 4.716160 11.429314 2.459446 48 H 10.351900 10.136504 6.332084 8.996055 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698490718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155905328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2985 210. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001310 -0.000001682 -0.000001363 2 9 0.000000852 -0.000001196 0.000001019 3 9 -0.000000693 0.000000883 0.000002681 4 8 -0.000000568 0.000000777 0.000000625 5 7 0.000000255 -0.000000388 0.000002382 6 7 0.000000066 -0.000000167 -0.000001457 7 7 -0.000000199 0.000000164 0.000002707 8 7 0.000000224 -0.000000528 0.000004167 9 7 -0.000000795 0.000001234 -0.000003403 10 6 -0.000000091 0.000000041 0.000000518 11 6 0.000000148 -0.000000262 -0.000000583 12 6 0.000000459 -0.000000733 0.000001215 13 6 -0.000000274 0.000000212 0.000001200 14 6 -0.000000383 0.000000603 -0.000001257 15 6 0.000000461 -0.000000634 -0.000001207 16 6 0.000000304 -0.000000336 0.000001197 17 6 -0.000000746 0.000001107 0.000001600 18 6 0.000000557 -0.000000657 -0.000001789 19 6 0.000000123 -0.000000178 0.000001879 20 6 -0.000000945 0.000001356 0.000001979 21 6 0.000000626 -0.000001030 0.000003207 22 6 0.000001118 -0.000001628 -0.000001893 23 6 -0.000000570 0.000000655 0.000002255 24 6 0.000000231 -0.000000289 -0.000002203 25 6 -0.000000077 0.000000219 0.000003587 26 6 0.000000620 -0.000000765 -0.000002782 27 6 -0.000000363 0.000000574 -0.000001922 28 6 0.000000349 -0.000000311 -0.000003234 29 6 -0.000000556 0.000000973 -0.000002210 30 6 -0.000000268 0.000000493 -0.000002805 31 6 -0.000000710 0.000000865 -0.000003098 32 1 0.000000539 -0.000000731 -0.000000591 33 1 0.000000564 -0.000000814 0.000000879 34 1 0.000000973 -0.000001326 0.000001111 35 1 -0.000000744 0.000001062 -0.000001318 36 1 -0.000000578 0.000000840 -0.000000890 37 1 -0.000000213 0.000000349 -0.000002084 38 1 -0.000000583 0.000000807 0.000001270 39 1 -0.000001195 0.000001609 0.000001330 40 1 0.000000447 -0.000000684 0.000001988 41 1 -0.000001473 0.000002005 0.000002271 42 1 0.000001054 -0.000001514 0.000003065 43 1 0.000001528 -0.000002124 -0.000002216 44 1 -0.000000592 0.000000745 0.000004222 45 1 0.000001065 -0.000001411 -0.000003045 46 1 -0.000000671 0.000000917 -0.000001448 47 1 0.000000559 -0.000000724 -0.000003588 48 1 -0.000001145 0.000001620 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001463 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 0.000000032 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= -3.64D-11 DEPred=-3.15D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.77688075D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 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0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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=-1.141819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632801 2.627171 2 9 0 -3.562661 -1.018509 1.751302 3 9 0 -6.953588 -0.906297 -1.481000 4 8 0 -0.769908 0.275806 -1.203410 5 7 0 -2.139045 1.986196 0.764144 6 7 0 1.556392 -1.068329 0.257606 7 7 0 -1.855455 2.696746 -0.349166 8 7 0 -3.726665 3.486149 0.631587 9 7 0 8.613806 0.927555 -1.746040 10 6 0 -1.497874 -0.216074 -0.101652 11 6 0 -0.873041 -1.582429 0.305173 12 6 0 -1.382066 0.793754 1.068260 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802259 -2.536140 -0.888747 15 6 0 0.489374 -1.405804 0.914325 16 6 0 -3.934346 -0.803639 0.467649 17 6 0 -3.417770 -0.208010 -1.772169 18 6 0 2.655991 -0.964100 1.077920 19 6 0 -5.274482 -0.974177 0.158674 20 6 0 -4.752310 -0.367953 -2.134253 21 6 0 -3.261205 2.458871 1.325380 22 6 0 2.411947 -1.233494 2.402316 23 6 0 -5.660317 -0.748647 -1.156146 24 6 0 3.943143 -0.572107 0.491543 25 6 0 -2.836340 3.584687 -0.383248 26 6 0 5.139639 -0.644938 1.221770 27 6 0 3.983053 -0.109425 -0.833027 28 6 0 6.342568 -0.258779 0.652487 29 6 0 5.180596 0.277892 -1.414165 30 6 0 6.368002 0.206171 -0.671379 31 6 0 7.605747 0.603583 -1.263675 32 1 0 -1.530978 -2.008817 1.069279 33 1 0 -0.331591 1.063815 1.198888 34 1 0 -1.765737 0.383476 2.000964 35 1 0 -0.133829 -2.135148 -1.652080 36 1 0 -1.794018 -2.674796 -1.327222 37 1 0 -0.424413 -3.511148 -0.570265 38 1 0 -0.985533 1.225439 -1.277864 39 1 0 -2.686371 0.083512 -2.517738 40 1 0 -5.988707 -1.269874 0.918405 41 1 0 -5.088736 -0.202489 -3.152001 42 1 0 -3.687335 2.035990 2.224071 43 1 0 3.095247 -1.209131 3.239874 44 1 0 -2.900781 4.328132 -1.165658 45 1 0 5.137248 -1.017212 2.241202 46 1 0 3.057625 -0.056166 -1.396368 47 1 0 7.264176 -0.319454 1.222292 48 1 0 5.204278 0.637576 -2.437896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545602 4.266736 6.301771 0.000000 5 N 4.998335 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332758 8.687275 3.058257 4.821095 7 N 5.869751 4.596698 6.344598 2.787309 1.350838 8 N 7.094576 4.644632 5.845480 4.734546 2.188142 9 N 9.345223 12.817367 15.677277 9.421959 11.092590 10 C 3.815765 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593725 2.916477 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826791 14 C 3.952748 4.110094 6.391087 2.829682 4.997056 15 C 1.749178 4.155660 7.834843 2.983020 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255240 9.944618 4.298676 5.638712 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557618 21 C 5.884014 3.516313 5.730079 4.167386 1.340765 22 C 1.712524 6.013815 10.143986 5.040184 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854507 24 C 3.975730 7.623867 11.078869 5.079830 6.603956 25 C 7.016549 5.125744 6.190777 3.986414 2.087559 26 C 4.702747 8.726396 12.394330 6.453837 7.753163 27 C 4.966852 8.027639 10.984762 4.782910 6.665034 28 C 6.077124 9.994906 13.481796 7.370038 8.774403 29 C 6.285557 9.388576 12.192013 5.954235 7.825630 30 C 6.759504 10.295013 13.392454 7.158049 8.809034 31 C 8.184048 11.681378 14.639029 8.382283 10.049111 32 H 2.797426 2.360847 6.092961 3.311170 4.052528 33 H 3.241512 3.883432 7.410397 2.565953 2.075254 34 H 3.293378 2.292778 6.379764 3.357273 2.058590 35 H 4.400753 4.958505 6.931699 2.533496 5.181169 36 H 4.822403 3.917741 5.456409 3.125729 5.120323 37 H 3.893464 4.631578 7.088357 3.855031 5.911125 38 H 5.145121 4.566479 6.340602 0.976647 2.465591 39 H 6.426992 4.495224 4.501521 2.331794 3.832822 40 H 6.972946 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369098 42 H 5.780830 3.093384 5.749175 4.832934 2.128630 43 H 2.449391 6.824948 11.106639 6.073486 6.613408 44 H 7.958224 6.126443 6.627513 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959292 8.009158 46 H 4.893373 7.393383 10.047600 3.846745 5.987022 47 H 6.780743 10.862271 14.484371 8.413375 9.692600 48 H 7.109461 9.856531 12.292798 6.111115 8.123806 6 7 8 9 10 6 N 0.000000 7 N 5.117094 0.000000 8 N 6.985257 2.255318 0.000000 9 N 7.602976 10.709188 12.825238 0.000000 10 C 3.191229 2.945105 4.383104 10.308150 0.000000 11 C 2.483688 4.438990 5.825822 10.025356 1.556551 12 C 3.571980 2.419622 3.596779 10.385357 1.549793 13 C 4.631445 3.311421 4.125862 11.733503 1.531781 14 C 3.005300 5.365022 6.865241 10.069480 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501125 4.152308 4.297940 12.858988 2.570162 17 C 5.440810 3.592126 4.418175 12.085074 2.544934 18 C 1.375826 5.982601 7.793730 6.859203 4.382411 19 C 6.832238 5.042154 4.744881 14.146698 3.860733 20 C 6.783158 4.579376 4.853445 13.434363 3.840038 21 C 6.065519 2.199277 1.324123 12.361005 3.507290 22 C 2.314959 6.420916 7.943115 7.768014 4.753073 23 C 7.360827 5.196049 4.986833 14.384304 4.326838 24 C 2.448988 6.709391 8.678421 5.391740 5.484825 25 C 6.430967 1.323532 1.353616 11.833148 4.039377 26 C 3.734774 7.909869 9.799262 4.832232 6.781737 27 C 2.828014 6.495914 8.632091 4.832473 5.530538 28 C 4.870194 8.771888 10.743108 3.509821 7.876743 29 C 4.212124 7.516055 9.685933 3.509862 6.824123 30 C 5.063493 8.598374 10.693843 2.592089 7.897777 31 C 6.457885 9.733036 11.845875 1.163537 9.214013 32 H 3.327939 4.925402 5.933571 10.930002 2.141519 33 H 2.999421 2.717553 4.209045 9.418667 2.165580 34 H 4.022881 3.298845 3.917527 11.048573 2.202772 35 H 2.764389 5.292332 7.051424 9.268770 2.819094 36 H 4.039512 5.460204 6.747540 11.021576 2.763157 37 H 3.252126 6.374536 7.830165 10.137748 3.497060 38 H 3.752388 1.945247 4.033685 9.615365 1.929747 39 H 5.199067 3.496015 4.751674 11.357901 2.709197 40 H 7.576661 5.867247 5.274359 15.005377 4.724256 41 H 7.518831 5.168709 5.456815 13.820759 4.711593 42 H 6.403159 3.227062 2.154185 12.973376 3.908263 43 H 3.358843 7.255793 8.682586 7.738169 5.766170 44 H 7.142398 2.102567 2.149676 12.020253 4.873403 45 H 4.093874 8.330749 10.071746 5.636193 7.082064 46 H 2.452306 5.728308 7.917524 5.653417 4.738610 47 H 5.836972 9.733171 11.646035 3.491063 8.862113 48 H 4.845918 7.644789 9.863966 3.491079 7.148817 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892065 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827706 4.486805 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851555 5.829180 20 C 4.740726 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402076 5.991569 5.401067 22 C 3.912915 4.503774 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183373 6.522071 24 C 4.924541 5.527751 6.982613 5.318032 3.578032 25 C 5.570238 3.465703 4.006483 6.469740 6.135884 26 C 6.153971 6.680272 8.288282 6.583091 4.722119 27 C 5.200663 5.763257 6.971329 5.365749 4.115778 28 C 7.344229 7.807091 9.382640 7.655739 5.970269 29 C 6.562274 7.035416 8.236769 6.632450 5.501296 30 C 7.522330 7.964619 9.362878 7.679855 6.298507 31 C 8.895491 9.287350 10.656652 8.982928 7.708701 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861021 4.219345 3.076984 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745978 3.881370 2.131164 3.614701 4.907390 40 H 5.161762 5.049966 3.426967 5.636352 6.479509 41 H 5.623911 5.704604 3.426535 5.379789 7.007017 42 H 4.969445 2.862397 3.711546 6.238403 5.568328 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419487 4.448450 4.798539 7.183224 6.978360 45 H 6.339657 6.867085 8.570003 6.883420 4.849159 46 H 4.546961 5.148554 6.111446 4.615914 3.709008 47 H 8.285561 8.718972 10.374757 8.627721 6.868257 48 H 7.027564 7.463072 8.476447 6.967842 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751685 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090424 6.840408 4.147325 4.709924 22 C 6.648545 7.243172 1.373374 8.011390 8.523861 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880927 7.709733 1.467738 9.232392 9.085559 25 C 4.602938 4.080650 7.279573 5.198216 4.728670 26 C 9.106651 9.076553 2.508200 10.473418 10.449415 27 C 8.053502 7.460823 2.478564 9.350573 8.835531 28 C 10.293007 10.057123 3.777476 11.649528 11.440025 29 C 9.369797 8.619522 3.758545 10.646603 9.979893 30 C 10.414196 9.856197 4.267154 11.731566 11.230804 31 C 11.753786 11.065042 5.695680 13.054221 12.426719 32 H 2.755103 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612855 5.446800 5.718614 34 H 2.909152 4.161202 4.713772 4.189099 5.155995 35 H 4.550835 3.809534 4.075211 5.572521 4.968485 36 H 3.362112 2.986567 5.339828 4.148930 3.837227 37 H 4.552746 4.616869 4.323523 5.521842 5.572829 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591093 7.109992 3.980705 5.090001 43 H 7.567353 8.279022 2.219692 8.921959 9.548454 44 H 5.483705 4.605618 7.994941 5.958422 5.139995 45 H 9.245806 9.484212 2.740928 10.618046 10.833721 46 H 7.274677 6.488068 2.666037 8.525544 7.850909 47 H 11.234359 11.094286 4.655296 12.600710 12.476566 48 H 9.697099 8.688953 4.628185 10.915325 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711887 8.835111 0.000000 24 C 7.860327 2.536345 9.745383 0.000000 25 C 2.089828 7.649755 5.229722 8.000349 0.000000 26 C 8.956481 3.029916 11.059127 1.403617 9.169627 27 C 7.983367 3.768202 9.669933 1.403621 7.768713 28 C 10.003543 4.411548 12.148267 2.425144 10.004866 29 C 9.139244 4.951286 10.892463 2.426007 8.733209 30 C 10.088773 5.212543 12.075891 2.799651 9.809042 31 C 11.324131 6.617393 13.335236 4.228203 10.894921 32 H 4.797865 4.233765 4.857159 5.688929 5.924617 33 H 3.247279 3.775297 6.101355 4.631406 3.889951 34 H 2.645771 4.497635 5.139728 5.981872 4.132603 35 H 6.304820 4.871558 5.719301 4.864146 6.452132 36 H 5.961834 5.803184 4.322914 6.375282 6.415500 37 H 6.876189 4.697753 5.948896 5.370376 7.496882 38 H 3.671091 5.579691 5.075966 5.536589 3.129197 39 H 4.554374 7.206544 3.375023 7.309997 4.103262 40 H 4.637718 8.530786 2.164090 9.965477 5.932831 41 H 5.519931 9.390083 2.146725 9.746120 5.204035 42 H 1.080769 6.922611 4.803409 8.247910 3.149725 43 H 7.584459 1.081201 9.808004 2.945853 8.443426 44 H 3.135173 8.478632 5.778305 8.578925 1.081216 45 H 9.135420 2.738613 11.322611 2.164559 9.573052 46 H 7.325363 4.029020 8.748700 2.148149 7.001503 47 H 10.886385 5.076619 13.148525 3.409852 10.947169 48 H 9.441597 5.892849 11.027417 3.411071 8.806735 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134411 8.076452 7.512773 8.386295 33 H 5.731903 4.911347 6.825849 6.150604 7.008423 34 H 7.024884 6.428300 8.244725 7.741175 8.563326 35 H 6.187827 4.660806 7.125694 5.841444 6.979782 36 H 7.661154 6.340340 8.715528 7.574375 8.680361 37 H 6.510394 5.573735 7.606909 6.817999 7.743745 38 H 6.874897 5.163971 7.722061 6.239998 7.448571 39 H 8.704079 6.881620 9.575449 7.946371 9.241523 40 H 11.150008 10.190690 12.375516 11.514764 12.545692 41 H 11.133072 9.363956 12.047905 10.426410 11.729337 42 H 9.279410 8.531325 10.408401 9.745146 10.622696 43 H 2.927558 4.311157 4.259441 5.312250 5.292628 44 H 9.750876 8.196934 10.477829 9.042945 10.156043 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323302 3.300968 0.000000 34 H 9.926279 2.578025 1.778471 0.000000 35 H 8.219034 3.061663 4.289580 4.727718 0.000000 36 H 9.955269 2.501188 4.743115 4.520028 1.775663 37 H 9.049602 2.483866 4.905997 4.855766 1.774300 38 H 8.613768 4.033237 2.566722 3.473950 3.486973 39 H 10.381273 4.310391 4.507693 4.621278 3.491029 40 H 13.895341 4.521079 6.125989 4.662508 6.452573 41 H 12.859448 5.808586 6.569946 6.159442 5.525943 42 H 11.905875 4.726932 3.641036 2.544233 6.711956 43 H 6.626650 5.172324 4.590765 5.263122 5.934278 44 H 11.147600 6.857713 4.779914 5.184219 7.047455 45 H 4.583081 6.842654 5.943508 7.047754 6.647682 46 H 4.597639 5.563051 4.413218 5.916077 3.817451 47 H 2.673705 8.957237 7.720729 9.090642 8.141820 48 H 2.673388 8.041601 6.637298 8.267354 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133988 4.672332 2.394605 0.000000 40 H 4.961055 6.180681 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195792 7.016104 4.496696 5.224831 4.234362 43 H 6.849193 5.674896 6.556665 8.261242 9.376093 44 H 7.091687 8.242645 3.647940 4.459921 6.724305 45 H 7.970175 6.712387 7.409572 9.223238 11.207163 46 H 5.513660 4.974328 4.243075 5.854098 9.416336 47 H 9.700440 8.515549 8.757578 10.637838 13.290394 48 H 7.821863 7.237549 6.324952 7.910480 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989730 0.000000 43 H 10.432975 7.587232 0.000000 44 H 5.409180 4.166875 9.274823 0.000000 45 H 11.589701 9.337859 2.281216 10.236665 0.000000 46 H 8.334678 7.935942 4.777602 7.401209 4.298879 47 H 13.105059 11.246656 4.716157 11.429292 2.459445 48 H 10.351898 10.136581 6.332094 8.996153 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697842654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155256988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2451 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 264 162. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001188 -0.000001821 -0.000001501 2 9 0.000000807 -0.000001217 0.000001025 3 9 -0.000000653 0.000000876 0.000002710 4 8 -0.000000597 0.000000736 0.000000471 5 7 0.000000424 -0.000000718 0.000002278 6 7 0.000000240 -0.000000173 -0.000001369 7 7 -0.000000134 0.000000192 0.000002603 8 7 0.000000307 -0.000000416 0.000003935 9 7 -0.000000814 0.000001235 -0.000003419 10 6 0.000000072 -0.000000009 0.000000703 11 6 0.000000193 -0.000000154 -0.000000615 12 6 0.000000555 -0.000000682 0.000001176 13 6 -0.000000110 0.000000329 0.000001014 14 6 -0.000000375 0.000000471 -0.000001289 15 6 0.000000439 -0.000000560 -0.000000956 16 6 0.000000136 -0.000000420 0.000001560 17 6 -0.000000902 0.000001121 0.000001380 18 6 0.000000427 -0.000000760 -0.000001934 19 6 0.000000097 -0.000000176 0.000001860 20 6 -0.000001044 0.000001309 0.000002070 21 6 0.000000618 -0.000000812 0.000003164 22 6 0.000001198 -0.000001495 -0.000001887 23 6 -0.000000459 0.000000740 0.000002080 24 6 0.000000301 -0.000000300 -0.000002180 25 6 -0.000000397 0.000000215 0.000003947 26 6 0.000000634 -0.000000758 -0.000002811 27 6 -0.000000394 0.000000627 -0.000002002 28 6 0.000000262 -0.000000439 -0.000003017 29 6 -0.000000702 0.000000963 -0.000002173 30 6 -0.000000274 0.000000535 -0.000002919 31 6 -0.000000630 0.000000897 -0.000003097 32 1 0.000000548 -0.000000740 -0.000000573 33 1 0.000000543 -0.000000784 0.000000896 34 1 0.000000901 -0.000001388 0.000001095 35 1 -0.000000732 0.000001090 -0.000001312 36 1 -0.000000585 0.000000839 -0.000000889 37 1 -0.000000230 0.000000374 -0.000002082 38 1 -0.000000621 0.000000839 0.000001334 39 1 -0.000001134 0.000001613 0.000001369 40 1 0.000000459 -0.000000688 0.000002014 41 1 -0.000001464 0.000002001 0.000002286 42 1 0.000000998 -0.000001499 0.000003113 43 1 0.000001581 -0.000002095 -0.000002223 44 1 -0.000000568 0.000000689 0.000004240 45 1 0.000001061 -0.000001457 -0.000003045 46 1 -0.000000616 0.000000953 -0.000001432 47 1 0.000000602 -0.000000753 -0.000003577 48 1 -0.000001155 0.000001670 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000039 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= 5.46D-11 DEPred=-1.14D-11 R=-4.78D+00 Trust test=-4.78D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.33514474D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 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D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000037 0.000004 NO Predicted change in Energy=-1.331890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632827 2.627169 2 9 0 -3.562655 -1.018493 1.751312 3 9 0 -6.953598 -0.906291 -1.480974 4 8 0 -0.769911 0.275781 -1.203428 5 7 0 -2.139027 1.986198 0.764118 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855441 2.696733 -0.349203 8 7 0 -3.726630 3.486169 0.631562 9 7 0 8.613791 0.927610 -1.746017 10 6 0 -1.497873 -0.216085 -0.101661 11 6 0 -0.873045 -1.582439 0.305176 12 6 0 -1.382054 0.793754 1.068241 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802266 -2.536160 -0.888737 15 6 0 0.489371 -1.405815 0.914327 16 6 0 -3.934345 -0.803632 0.467659 17 6 0 -3.417777 -0.208027 -1.772167 18 6 0 2.655987 -0.964111 1.077920 19 6 0 -5.274484 -0.974165 0.158692 20 6 0 -4.752321 -0.367966 -2.134243 21 6 0 -3.261175 2.458892 1.325361 22 6 0 2.411947 -1.233516 2.402315 23 6 0 -5.660324 -0.748645 -1.156129 24 6 0 3.943137 -0.572107 0.491546 25 6 0 -2.836316 3.584685 -0.383283 26 6 0 5.139641 -0.644988 1.221757 27 6 0 3.983038 -0.109364 -0.833002 28 6 0 6.342568 -0.258816 0.652479 29 6 0 5.180578 0.277968 -1.414135 30 6 0 6.367992 0.206197 -0.671365 31 6 0 7.605734 0.603625 -1.263656 32 1 0 -1.530983 -2.008818 1.069285 33 1 0 -0.331577 1.063809 1.198864 34 1 0 -1.765725 0.383486 2.000950 35 1 0 -0.133832 -2.135177 -1.652072 36 1 0 -1.794025 -2.674813 -1.327213 37 1 0 -0.424427 -3.511167 -0.570246 38 1 0 -0.985532 1.225415 -1.277888 39 1 0 -2.686380 0.083483 -2.517743 40 1 0 -5.988707 -1.269851 0.918430 41 1 0 -5.088750 -0.202509 -3.151992 42 1 0 -3.687300 2.036027 2.224062 43 1 0 3.095249 -1.209156 3.239871 44 1 0 -2.900756 4.328122 -1.165700 45 1 0 5.137256 -1.017315 2.241170 46 1 0 3.057604 -0.056067 -1.396330 47 1 0 7.264182 -0.319530 1.222270 48 1 0 5.204253 0.637701 -2.437849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545617 4.266738 6.301770 0.000000 5 N 4.998355 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821078 7 N 5.869773 4.596699 6.344596 2.787307 1.350838 8 N 7.094594 4.644643 5.845497 4.734550 2.188142 9 N 9.345220 12.817350 15.677277 9.421950 11.092542 10 C 3.815775 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593744 2.916478 6.358517 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110099 6.391095 2.829680 4.997057 15 C 1.749178 4.155656 7.834843 2.983026 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255232 9.944617 4.298682 5.638702 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884031 3.516324 5.730092 4.167390 1.340765 22 C 1.712524 6.013810 10.143985 5.040197 5.810475 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623857 11.078869 5.079830 6.603934 25 C 7.016570 5.125750 6.190783 3.986416 2.087559 26 C 4.702747 8.726391 12.394331 6.453847 7.753166 27 C 4.966851 8.027620 10.984760 4.782894 6.664972 28 C 6.077123 9.994898 13.481798 7.370044 8.774395 29 C 6.285555 9.388557 12.192012 5.954219 7.825565 30 C 6.759502 10.294998 13.392455 7.158044 8.808995 31 C 8.184046 11.681362 14.639030 8.382275 10.049067 32 H 2.797424 2.360847 6.092958 3.311170 4.052530 33 H 3.241534 3.883432 7.410397 2.565957 2.075255 34 H 3.293394 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958511 6.931713 2.533495 5.181169 36 H 4.822397 3.917750 5.456419 3.125722 5.120324 37 H 3.893449 4.631580 7.088363 3.855030 5.911126 38 H 5.145139 4.566480 6.340601 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832822 40 H 6.972943 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369098 42 H 5.780845 3.093400 5.749193 4.832940 2.128631 43 H 2.449393 6.824943 11.106639 6.073500 6.613417 44 H 7.958245 6.126448 6.627519 4.578580 3.128744 45 H 4.435289 8.713691 12.651301 6.959309 8.009187 46 H 4.893371 7.393358 10.047597 3.846714 5.986932 47 H 6.780742 10.862267 14.484373 8.413386 9.692607 48 H 7.109459 9.856507 12.292797 6.111090 8.123718 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709141 12.825174 0.000000 10 C 3.191222 2.945104 4.383110 10.308137 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571964 2.419622 3.596780 10.385321 1.549793 13 C 4.631442 3.311420 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069497 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501121 4.152308 4.297953 12.858977 2.570163 17 C 5.440811 3.592124 4.418188 12.085073 2.544934 18 C 1.375826 5.982595 7.793717 6.859202 4.382409 19 C 6.832236 5.042153 4.744896 14.146690 3.860733 20 C 6.783160 4.579374 4.853460 13.434365 3.840038 21 C 6.065502 2.199277 1.324123 12.360947 3.507296 22 C 2.314959 6.420927 7.943118 7.768011 4.753078 23 C 7.360827 5.196046 4.986848 14.384303 4.326838 24 C 2.448988 6.709372 8.678395 5.391739 5.484818 25 C 6.430953 1.323532 1.353616 11.833091 4.039380 26 C 3.734771 7.909878 9.799263 4.832232 6.781738 27 C 2.828018 6.495850 8.632021 4.832472 5.530518 28 C 4.870192 8.771886 10.743095 3.509821 7.876742 29 C 4.212127 7.515987 9.685855 3.509862 6.824103 30 C 5.063493 8.598337 10.693794 2.592089 7.897766 31 C 6.457886 9.732993 11.845817 1.163537 9.214001 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999400 2.717556 4.209043 9.418624 2.165580 34 H 4.022865 3.298845 3.917526 11.048538 2.202771 35 H 2.764394 5.292330 7.051434 9.268786 2.819095 36 H 4.039517 5.460200 6.747553 11.021592 2.763156 37 H 3.252138 6.374534 7.830173 10.137779 3.497060 38 H 3.752383 1.945244 4.033687 9.615343 1.929747 39 H 5.199069 3.496012 4.751685 11.357903 2.709196 40 H 7.576657 5.867246 5.274373 15.005368 4.724257 41 H 7.518834 5.168706 5.456831 13.820766 4.711593 42 H 6.403143 3.227062 2.154185 12.973317 3.908271 43 H 3.358842 7.255807 8.682591 7.738162 5.766176 44 H 7.142385 2.102567 2.149676 12.020193 4.873406 45 H 4.093867 8.330785 10.071776 5.636195 7.082073 46 H 2.452315 5.728210 7.917425 5.653416 4.738580 47 H 5.836969 9.733184 11.646039 3.491064 8.862116 48 H 4.845923 7.644693 9.863860 3.491078 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803780 2.523864 3.402087 5.991578 5.401065 22 C 3.912915 4.503779 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135885 26 C 6.153968 6.680273 8.288283 6.583082 4.722116 27 C 5.200667 5.763208 6.971317 5.365779 4.115781 28 C 7.344226 7.807083 9.382640 7.655737 5.970267 29 C 6.562278 7.035366 8.236757 6.632480 5.501299 30 C 7.522331 7.964589 9.362872 7.679868 6.298507 31 C 8.895493 9.287316 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154754 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187696 3.522250 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745978 3.881369 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636360 6.479506 41 H 5.623912 5.704603 3.426535 5.379795 7.007020 42 H 4.969452 2.862398 3.711560 6.238415 5.568327 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448451 4.798544 7.183226 6.978360 45 H 6.339649 6.867106 8.570009 6.883395 4.849152 46 H 4.546969 5.148483 6.111427 4.615963 3.709013 47 H 8.285557 8.718975 10.374760 8.627711 6.868254 48 H 7.027571 7.463006 8.476431 6.967885 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090435 6.840394 4.147338 4.709937 22 C 6.648543 7.243177 1.373374 8.011387 8.523864 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085562 25 C 4.602944 4.080657 7.279564 5.198222 4.728677 26 C 9.106649 9.076559 2.508199 10.473417 10.449420 27 C 8.053489 7.460819 2.478564 9.350564 8.835530 28 C 10.293004 10.057128 3.777475 11.649525 11.440030 29 C 9.369783 8.619518 3.758545 10.646593 9.979893 30 C 10.414187 9.856197 4.267153 11.731560 11.230807 31 C 11.753776 11.065042 5.695679 13.054214 12.426722 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612842 5.446799 5.718615 34 H 2.909148 4.161199 4.713761 4.189095 5.155992 35 H 4.550843 3.809544 4.075211 5.572532 4.968497 36 H 3.362121 2.986568 5.339830 4.148941 3.837233 37 H 4.552749 4.616871 4.323529 5.521846 5.572833 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355148 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348080 4.591107 7.109977 3.980724 5.090017 43 H 7.567351 8.279028 2.219691 8.921957 9.548458 44 H 5.483710 4.605623 7.994934 5.958427 5.140001 45 H 9.245807 9.484219 2.740926 10.618046 10.833726 46 H 7.274659 6.488059 2.666037 8.525531 7.850905 47 H 11.234358 11.094293 4.655296 12.600710 12.476572 48 H 9.697082 8.688946 4.628185 10.915313 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711900 8.835111 0.000000 24 C 7.860300 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229728 8.000327 0.000000 26 C 8.956479 3.029917 11.059129 1.403617 9.169633 27 C 7.983301 3.768199 9.669929 1.403621 7.768644 28 C 10.003529 4.411547 12.148268 2.425143 10.004860 29 C 9.139172 4.951282 10.892459 2.426007 8.733134 30 C 10.088727 5.212540 12.075890 2.799650 9.808999 31 C 11.324078 6.617390 13.335235 4.228202 10.894870 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775304 6.101355 4.631383 3.889952 34 H 2.645771 4.497637 5.139724 5.981853 4.132603 35 H 6.304828 4.871553 5.719314 4.864151 6.452137 36 H 5.961846 5.803181 4.322923 6.375287 6.415504 37 H 6.876197 4.697747 5.948900 5.370390 7.496885 38 H 3.671093 5.579704 5.075965 5.536584 3.129198 39 H 4.554382 7.206552 3.375023 7.310001 4.103268 40 H 4.637731 8.530781 2.164090 9.965471 5.932836 41 H 5.519943 9.390088 2.146725 9.746126 5.204042 42 H 1.080769 6.922608 4.803426 8.247882 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443437 44 H 3.135173 8.478642 5.778311 8.578904 1.081216 45 H 9.135446 2.738616 11.322613 2.164558 9.573088 46 H 7.325271 4.029015 8.748693 2.148149 7.001402 47 H 10.886386 5.076619 13.148528 3.409852 10.947180 48 H 9.441502 5.892844 11.027411 3.411071 8.806628 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731905 4.911285 6.825840 6.150542 7.008387 34 H 7.024883 6.428255 8.244716 7.741128 8.563297 35 H 6.187816 4.660838 7.125689 5.841476 6.979795 36 H 7.661146 6.340365 8.715525 7.574402 8.680373 37 H 6.510384 5.573782 7.606909 6.818048 7.743770 38 H 6.874909 5.163937 7.722066 6.239963 7.448556 39 H 8.704086 6.881618 9.575457 7.946370 9.241526 40 H 11.150004 10.190679 12.375511 11.514753 12.545684 41 H 11.133079 9.363959 12.047913 10.426414 11.729343 42 H 9.279404 8.531262 10.408383 9.745077 10.622649 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750885 8.196865 10.477825 9.042867 10.155999 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323262 3.300970 0.000000 34 H 9.926246 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501189 4.743113 4.520029 1.775664 37 H 9.049630 2.483864 4.905995 4.855765 1.774300 38 H 8.613749 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310387 4.507694 4.621276 3.491037 40 H 13.895331 4.521077 6.125988 4.662505 6.452583 41 H 12.859455 5.808583 6.569947 6.159439 5.525955 42 H 11.905821 4.726943 3.641032 2.544233 6.711966 43 H 6.626644 5.172323 4.590775 5.263127 5.934272 44 H 11.147547 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842646 5.943535 7.047772 6.647655 46 H 4.597639 5.563059 4.413129 5.916014 3.817508 47 H 2.673705 8.957233 7.720734 9.090643 8.141807 48 H 2.673388 8.041608 6.637218 8.267294 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133985 4.672332 2.394604 0.000000 40 H 4.961068 6.180686 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195810 7.016115 4.496698 5.224842 4.234380 43 H 6.849191 5.674889 6.556680 8.261251 9.376088 44 H 7.091689 8.242648 3.647940 4.459926 6.724310 45 H 7.970151 6.712352 7.409598 9.223247 11.207162 46 H 5.513702 4.974401 4.243014 5.854092 9.416323 47 H 9.700430 8.515537 8.757592 10.637847 13.290391 48 H 7.821902 7.237616 6.324899 7.910475 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989746 0.000000 43 H 10.432981 7.587230 0.000000 44 H 5.409186 4.166874 9.274836 0.000000 45 H 11.589707 9.337879 2.281228 10.236704 0.000000 46 H 8.334679 7.935857 4.777593 7.401106 4.298879 47 H 13.105068 11.246653 4.716159 11.429306 2.459447 48 H 10.351902 10.136491 6.332084 8.996040 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698459368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155874165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 772. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001324 -0.000001654 -0.000001297 2 9 0.000000885 -0.000001205 0.000001063 3 9 -0.000000678 0.000000892 0.000002679 4 8 -0.000000504 0.000000788 0.000000657 5 7 0.000000247 -0.000000411 0.000002453 6 7 0.000000050 -0.000000160 -0.000001441 7 7 -0.000000188 0.000000247 0.000002689 8 7 0.000000261 -0.000000563 0.000004226 9 7 -0.000000828 0.000001220 -0.000003383 10 6 -0.000000129 0.000000082 0.000000479 11 6 0.000000153 -0.000000305 -0.000000616 12 6 0.000000481 -0.000000821 0.000001222 13 6 -0.000000278 0.000000203 0.000001278 14 6 -0.000000380 0.000000661 -0.000001243 15 6 0.000000484 -0.000000653 -0.000001292 16 6 0.000000303 -0.000000311 0.000001126 17 6 -0.000000758 0.000001110 0.000001573 18 6 0.000000622 -0.000000638 -0.000001804 19 6 0.000000075 -0.000000178 0.000001836 20 6 -0.000000937 0.000001361 0.000001973 21 6 0.000000532 -0.000000973 0.000003164 22 6 0.000001094 -0.000001630 -0.000001920 23 6 -0.000000585 0.000000623 0.000002309 24 6 0.000000206 -0.000000285 -0.000002209 25 6 -0.000000069 0.000000200 0.000003494 26 6 0.000000530 -0.000000762 -0.000002793 27 6 -0.000000379 0.000000519 -0.000001816 28 6 0.000000365 -0.000000310 -0.000003211 29 6 -0.000000611 0.000000982 -0.000002261 30 6 -0.000000323 0.000000474 -0.000002744 31 6 -0.000000540 0.000000908 -0.000003185 32 1 0.000000514 -0.000000733 -0.000000568 33 1 0.000000584 -0.000000828 0.000000871 34 1 0.000000981 -0.000001315 0.000001122 35 1 -0.000000756 0.000001050 -0.000001309 36 1 -0.000000580 0.000000839 -0.000000890 37 1 -0.000000207 0.000000338 -0.000002084 38 1 -0.000000591 0.000000801 0.000001268 39 1 -0.000001204 0.000001614 0.000001319 40 1 0.000000458 -0.000000683 0.000001988 41 1 -0.000001466 0.000002006 0.000002275 42 1 0.000001072 -0.000001539 0.000003066 43 1 0.000001506 -0.000002127 -0.000002217 44 1 -0.000000599 0.000000749 0.000004232 45 1 0.000001086 -0.000001413 -0.000003063 46 1 -0.000000672 0.000000929 -0.000001452 47 1 0.000000579 -0.000000731 -0.000003593 48 1 -0.000001131 0.000001631 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001464 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 0.000000036 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= -4.32D-11 DEPred=-1.33D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.16306564D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.225018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632794 2.627173 2 9 0 -3.562661 -1.018511 1.751301 3 9 0 -6.953586 -0.906300 -1.481003 4 8 0 -0.769908 0.275809 -1.203408 5 7 0 -2.139049 1.986197 0.764145 6 7 0 1.556393 -1.068327 0.257607 7 7 0 -1.855458 2.696747 -0.349164 8 7 0 -3.726671 3.486147 0.631586 9 7 0 8.613809 0.927547 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582427 0.305175 12 6 0 -1.382068 0.793756 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802258 -2.536138 -0.888745 15 6 0 0.489375 -1.405801 0.914327 16 6 0 -3.934346 -0.803640 0.467648 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655992 -0.964097 1.077920 19 6 0 -5.274481 -0.974180 0.158672 20 6 0 -4.752309 -0.367954 -2.134254 21 6 0 -3.261211 2.458869 1.325379 22 6 0 2.411948 -1.233488 2.402317 23 6 0 -5.660316 -0.748649 -1.156149 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836346 3.584686 -0.383248 26 6 0 5.139642 -0.644944 1.221768 27 6 0 3.983054 -0.109421 -0.833026 28 6 0 6.342571 -0.258787 0.652484 29 6 0 5.180597 0.277895 -1.414165 30 6 0 6.368004 0.206167 -0.671381 31 6 0 7.605749 0.603576 -1.263678 32 1 0 -1.530976 -2.008815 1.069281 33 1 0 -0.331594 1.063818 1.198891 34 1 0 -1.765739 0.383477 2.000965 35 1 0 -0.133828 -2.135145 -1.652079 36 1 0 -1.794016 -2.674795 -1.327220 37 1 0 -0.424410 -3.511145 -0.570263 38 1 0 -0.985534 1.225442 -1.277861 39 1 0 -2.686369 0.083514 -2.517738 40 1 0 -5.988707 -1.269878 0.918403 41 1 0 -5.088734 -0.202489 -3.152003 42 1 0 -3.687341 2.035987 2.224070 43 1 0 3.095248 -1.209123 3.239875 44 1 0 -2.900787 4.328131 -1.165657 45 1 0 5.137251 -1.017222 2.241199 46 1 0 3.057625 -0.056157 -1.396365 47 1 0 7.264180 -0.319467 1.222287 48 1 0 5.204278 0.637582 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998333 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821098 7 N 5.869749 4.596699 6.344598 2.787309 1.350838 8 N 7.094574 4.644631 5.845477 4.734545 2.188142 9 N 9.345223 12.817370 15.677277 9.421961 11.092598 10 C 3.815764 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593724 2.916477 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110093 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255242 9.944618 4.298676 5.638715 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884013 3.516312 5.730076 4.167386 1.340765 22 C 1.712524 6.013817 10.143986 5.040182 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623869 11.078870 5.079830 6.603961 25 C 7.016547 5.125744 6.190775 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453839 7.753171 27 C 4.966852 8.027640 10.984762 4.782910 6.665037 28 C 6.077124 9.994909 13.481797 7.370040 8.774412 29 C 6.285556 9.388578 12.192013 5.954236 7.825634 30 C 6.759504 10.295015 13.392455 7.158051 8.809041 31 C 8.184048 11.681381 14.639030 8.382284 10.049119 32 H 2.797426 2.360847 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410397 2.565953 2.075255 34 H 3.293376 2.292778 6.379764 3.357273 2.058590 35 H 4.400754 4.958504 6.931697 2.533496 5.181169 36 H 4.822404 3.917738 5.456408 3.125731 5.120322 37 H 3.893466 4.631577 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340602 0.976647 2.465591 39 H 6.426991 4.495224 4.501521 2.331794 3.832821 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369097 42 H 5.780830 3.093382 5.749172 4.832934 2.128630 43 H 2.449392 6.824950 11.106640 6.073484 6.613408 44 H 7.958222 6.126443 6.627511 4.578579 3.128744 45 H 4.435290 8.713694 12.651301 6.959293 8.009167 46 H 4.893373 7.393384 10.047600 3.846744 5.987022 47 H 6.780743 10.862275 14.484372 8.413377 9.692610 48 H 7.109461 9.856533 12.292798 6.111116 8.123809 6 7 8 9 10 6 N 0.000000 7 N 5.117097 0.000000 8 N 6.985260 2.255318 0.000000 9 N 7.602976 10.709197 12.825249 0.000000 10 C 3.191230 2.945105 4.383104 10.308153 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571984 2.419622 3.596779 10.385363 1.549793 13 C 4.631446 3.311421 4.125860 11.733505 1.531781 14 C 3.005299 5.365022 6.865239 10.069478 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297938 12.858990 2.570162 17 C 5.440810 3.592125 4.418172 12.085074 2.544934 18 C 1.375826 5.982603 7.793733 6.859203 4.382412 19 C 6.832239 5.042154 4.744879 14.146699 3.860733 20 C 6.783158 4.579376 4.853441 13.434364 3.840038 21 C 6.065522 2.199277 1.324123 12.361015 3.507290 22 C 2.314959 6.420915 7.943116 7.768014 4.753072 23 C 7.360827 5.196048 4.986829 14.384305 4.326838 24 C 2.448988 6.709395 8.678427 5.391740 5.484826 25 C 6.430970 1.323532 1.353616 11.833158 4.039377 26 C 3.734773 7.909876 9.799272 4.832232 6.781739 27 C 2.828015 6.495916 8.632095 4.832472 5.530539 28 C 4.870194 8.771896 10.743119 3.509821 7.876746 29 C 4.212124 7.516059 9.685939 3.509862 6.824124 30 C 5.063493 8.598381 10.693852 2.592089 7.897779 31 C 6.457885 9.733044 11.845885 1.163537 9.214016 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999425 2.717553 4.209045 9.418675 2.165580 34 H 4.022884 3.298845 3.917527 11.048579 2.202772 35 H 2.764389 5.292332 7.051423 9.268768 2.819094 36 H 4.039512 5.460204 6.747538 11.021574 2.763157 37 H 3.252124 6.374536 7.830164 10.137744 3.497060 38 H 3.752390 1.945247 4.033684 9.615369 1.929747 39 H 5.199067 3.496014 4.751671 11.357902 2.709197 40 H 7.576662 5.867247 5.274357 15.005379 4.724256 41 H 7.518831 5.168708 5.456811 13.820759 4.711593 42 H 6.403163 3.227062 2.154185 12.973386 3.908262 43 H 3.358842 7.255792 8.682587 7.738168 5.766170 44 H 7.142401 2.102567 2.149676 12.020263 4.873403 45 H 4.093873 8.330758 10.071758 5.636194 7.082066 46 H 2.452307 5.728307 7.917523 5.653417 4.738611 47 H 5.836971 9.733181 11.646048 3.491063 8.862115 48 H 4.845918 7.644792 9.863969 3.491079 7.148818 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740726 4.792097 2.440266 4.674956 6.151928 21 C 4.803775 2.523864 3.402074 5.991568 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527755 6.982614 5.318031 3.578032 25 C 5.570238 3.465703 4.006482 6.469739 6.135884 26 C 6.153971 6.680278 8.288283 6.583088 4.722118 27 C 5.200663 5.763260 6.971330 5.365750 4.115779 28 C 7.344228 7.807098 9.382641 7.655736 5.970269 29 C 6.562274 7.035420 8.236770 6.632450 5.501297 30 C 7.522330 7.964624 9.362880 7.679853 6.298507 31 C 8.895492 9.287356 10.656653 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861021 4.219345 3.076985 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969444 2.862397 3.711544 6.238401 5.568329 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339656 6.867091 8.570005 6.883416 4.849158 46 H 4.546962 5.148555 6.111446 4.615916 3.709009 47 H 8.285560 8.718979 10.374759 8.627717 6.868256 48 H 7.027565 7.463075 8.476448 6.967843 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090422 6.840412 4.147323 4.709921 22 C 6.648545 7.243171 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232393 9.085559 25 C 4.602938 4.080648 7.279576 5.198215 4.728668 26 C 9.106653 9.076554 2.508200 10.473420 10.449416 27 C 8.053503 7.460823 2.478564 9.350574 8.835530 28 C 10.293010 10.057124 3.777476 11.649530 11.440026 29 C 9.369798 8.619522 3.758545 10.646604 9.979893 30 C 10.414198 9.856197 4.267154 11.731568 11.230805 31 C 11.753788 11.065043 5.695680 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612858 5.446800 5.718614 34 H 2.909151 4.161201 4.713775 4.189099 5.155995 35 H 4.550833 3.809533 4.075211 5.572520 4.968483 36 H 3.362110 2.986567 5.339828 4.148928 3.837227 37 H 4.552745 4.616869 4.323522 5.521841 5.572829 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348061 4.591090 7.109996 3.980702 5.089998 43 H 7.567354 8.279021 2.219692 8.921960 9.548454 44 H 5.483704 4.605616 7.994943 5.958421 5.139993 45 H 9.245808 9.484213 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525544 7.850909 47 H 11.234362 11.094287 4.655296 12.600712 12.476567 48 H 9.697100 8.688953 4.628184 10.915326 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860333 2.536345 9.745383 0.000000 25 C 2.089828 7.649756 5.229720 8.000354 0.000000 26 C 8.956490 3.029916 11.059128 1.403617 9.169636 27 C 7.983371 3.768202 9.669933 1.403621 7.768716 28 C 10.003553 4.411548 12.148268 2.425143 10.004876 29 C 9.139249 4.951285 10.892463 2.426007 8.733214 30 C 10.088781 5.212543 12.075892 2.799651 9.809051 31 C 11.324140 6.617393 13.335237 4.228203 10.894931 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631412 3.889952 34 H 2.645771 4.497636 5.139728 5.981876 4.132604 35 H 6.304819 4.871559 5.719300 4.864145 6.452132 36 H 5.961832 5.803184 4.322913 6.375281 6.415500 37 H 6.876188 4.697753 5.948895 5.370374 7.496881 38 H 3.671091 5.579689 5.075966 5.536591 3.129197 39 H 4.554371 7.206543 3.375023 7.309997 4.103260 40 H 4.637717 8.530787 2.164090 9.965478 5.932830 41 H 5.519928 9.390083 2.146725 9.746120 5.204032 42 H 1.080769 6.922613 4.803405 8.247916 3.149725 43 H 7.584460 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778303 8.578929 1.081216 45 H 9.135431 2.738614 11.322612 2.164559 9.573062 46 H 7.325363 4.029019 8.748700 2.148149 7.001502 47 H 10.886397 5.076619 13.148526 3.409852 10.947181 48 H 9.441601 5.892848 11.027417 3.411071 8.806738 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731911 4.911350 6.825857 6.150608 7.008430 34 H 7.024890 6.428303 8.244732 7.741179 8.563332 35 H 6.187825 4.660807 7.125691 5.841445 6.979780 36 H 7.661152 6.340340 8.715525 7.574376 8.680360 37 H 6.510388 5.573734 7.606904 6.817998 7.743741 38 H 6.874901 5.163972 7.722065 6.240000 7.448575 39 H 8.704079 6.881619 9.575450 7.946371 9.241524 40 H 11.150010 10.190691 12.375518 11.514765 12.545694 41 H 11.133072 9.363955 12.047905 10.426409 11.729336 42 H 9.279420 8.531329 10.408411 9.745151 10.622705 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750885 8.196937 10.477839 9.042949 10.156052 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323309 3.300968 0.000000 34 H 9.926285 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049597 2.483866 4.905997 4.855766 1.774300 38 H 8.613772 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310392 4.507692 4.621278 3.491029 40 H 13.895342 4.521079 6.125989 4.662508 6.452571 41 H 12.859448 5.808588 6.569946 6.159442 5.525941 42 H 11.905884 4.726931 3.641037 2.544233 6.711954 43 H 6.626650 5.172324 4.590764 5.263123 5.934278 44 H 11.147610 6.857712 4.779915 5.184219 7.047454 45 H 4.583081 6.842653 5.943517 7.047761 6.647679 46 H 4.597639 5.563052 4.413219 5.916078 3.817454 47 H 2.673705 8.957236 7.720738 9.090650 8.141817 48 H 2.673388 8.041601 6.637301 8.267357 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821909 0.000000 39 H 3.133990 4.672332 2.394605 0.000000 40 H 4.961053 6.180680 6.006824 4.954207 0.000000 41 H 4.505252 6.274432 4.731558 2.501089 4.303193 42 H 6.195790 7.016103 4.496695 5.224829 4.234359 43 H 6.849194 5.674897 6.556663 8.261241 9.376095 44 H 7.091687 8.242645 3.647940 4.459919 6.724304 45 H 7.970171 6.712380 7.409576 9.223238 11.207165 46 H 5.513662 4.974330 4.243074 5.854097 9.416337 47 H 9.700437 8.515542 8.757583 10.637838 13.290396 48 H 7.821865 7.237549 6.324953 7.910480 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432975 7.587234 0.000000 44 H 5.409177 4.166875 9.274822 0.000000 45 H 11.589701 9.337870 2.281218 10.236675 0.000000 46 H 8.334677 7.935943 4.777601 7.401208 4.298879 47 H 13.105059 11.246669 4.716158 11.429304 2.459445 48 H 10.351897 10.136585 6.332093 8.996156 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697116136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154530375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3371 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1536 406. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001201 -0.000001801 -0.000001523 2 9 0.000000801 -0.000001200 0.000000979 3 9 -0.000000674 0.000000873 0.000002705 4 8 -0.000000629 0.000000750 0.000000484 5 7 0.000000454 -0.000000670 0.000002239 6 7 0.000000239 -0.000000168 -0.000001376 7 7 -0.000000194 0.000000133 0.000002647 8 7 0.000000277 -0.000000371 0.000003898 9 7 -0.000000795 0.000001245 -0.000003422 10 6 0.000000071 -0.000000024 0.000000690 11 6 0.000000175 -0.000000128 -0.000000568 12 6 0.000000505 -0.000000636 0.000001170 13 6 -0.000000144 0.000000310 0.000001028 14 6 -0.000000370 0.000000460 -0.000001294 15 6 0.000000416 -0.000000585 -0.000000966 16 6 0.000000188 -0.000000425 0.000001557 17 6 -0.000000881 0.000001116 0.000001429 18 6 0.000000419 -0.000000741 -0.000001884 19 6 0.000000131 -0.000000175 0.000001897 20 6 -0.000001028 0.000001315 0.000002050 21 6 0.000000687 -0.000000874 0.000003180 22 6 0.000001219 -0.000001523 -0.000001911 23 6 -0.000000478 0.000000745 0.000002058 24 6 0.000000283 -0.000000305 -0.000002184 25 6 -0.000000350 0.000000214 0.000003953 26 6 0.000000663 -0.000000766 -0.000002820 27 6 -0.000000379 0.000000642 -0.000002009 28 6 0.000000279 -0.000000426 -0.000003046 29 6 -0.000000677 0.000000963 -0.000002169 30 6 -0.000000285 0.000000520 -0.000002895 31 6 -0.000000678 0.000000885 -0.000003085 32 1 0.000000550 -0.000000735 -0.000000588 33 1 0.000000535 -0.000000785 0.000000896 34 1 0.000000908 -0.000001387 0.000001097 35 1 -0.000000727 0.000001090 -0.000001321 36 1 -0.000000589 0.000000839 -0.000000894 37 1 -0.000000228 0.000000370 -0.000002081 38 1 -0.000000606 0.000000832 0.000001321 39 1 -0.000001137 0.000001610 0.000001364 40 1 0.000000448 -0.000000688 0.000002011 41 1 -0.000001466 0.000001998 0.000002289 42 1 0.000000986 -0.000001507 0.000003138 43 1 0.000001576 -0.000002097 -0.000002223 44 1 -0.000000565 0.000000688 0.000004241 45 1 0.000001054 -0.000001451 -0.000003037 46 1 -0.000000623 0.000000947 -0.000001430 47 1 0.000000586 -0.000000744 -0.000003590 48 1 -0.000001151 0.000001665 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 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= 2.59D-11 DEPred=-1.23D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.54749726D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 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0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.533647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632835 2.627168 2 9 0 -3.562654 -1.018489 1.751314 3 9 0 -6.953600 -0.906288 -1.480968 4 8 0 -0.769912 0.275776 -1.203432 5 7 0 -2.139022 1.986197 0.764113 6 7 0 1.556385 -1.068334 0.257608 7 7 0 -1.855436 2.696730 -0.349209 8 7 0 -3.726621 3.486173 0.631559 9 7 0 8.613787 0.927623 -1.746012 10 6 0 -1.497872 -0.216087 -0.101663 11 6 0 -0.873046 -1.582442 0.305175 12 6 0 -1.382051 0.793752 1.068238 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802269 -2.536164 -0.888736 15 6 0 0.489370 -1.405819 0.914326 16 6 0 -3.934345 -0.803630 0.467661 17 6 0 -3.417779 -0.208030 -1.772167 18 6 0 2.655986 -0.964114 1.077920 19 6 0 -5.274484 -0.974161 0.158696 20 6 0 -4.752323 -0.367967 -2.134241 21 6 0 -3.261168 2.458896 1.325358 22 6 0 2.411946 -1.233523 2.402314 23 6 0 -5.660326 -0.748643 -1.156125 24 6 0 3.943135 -0.572107 0.491547 25 6 0 -2.836309 3.584685 -0.383289 26 6 0 5.139640 -0.644992 1.221756 27 6 0 3.983035 -0.109358 -0.832999 28 6 0 6.342566 -0.258816 0.652480 29 6 0 5.180575 0.277977 -1.414131 30 6 0 6.367989 0.206204 -0.671362 31 6 0 7.605730 0.603634 -1.263652 32 1 0 -1.530985 -2.008820 1.069285 33 1 0 -0.331573 1.063806 1.198859 34 1 0 -1.765722 0.383486 2.000947 35 1 0 -0.133833 -2.135184 -1.652071 36 1 0 -1.794027 -2.674817 -1.327213 37 1 0 -0.424430 -3.511172 -0.570244 38 1 0 -0.985531 1.225409 -1.277893 39 1 0 -2.686382 0.083478 -2.517744 40 1 0 -5.988707 -1.269845 0.918435 41 1 0 -5.088754 -0.202512 -3.151989 42 1 0 -3.687292 2.036033 2.224061 43 1 0 3.095248 -1.209163 3.239871 44 1 0 -2.900749 4.328121 -1.165707 45 1 0 5.137255 -1.017324 2.241168 46 1 0 3.057601 -0.056058 -1.396326 47 1 0 7.264181 -0.319532 1.222269 48 1 0 5.204249 0.637716 -2.437843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266738 6.301770 0.000000 5 N 4.998358 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821074 7 N 5.869776 4.596699 6.344596 2.787307 1.350838 8 N 7.094597 4.644643 5.845500 4.734551 2.188142 9 N 9.345220 12.817346 15.677277 9.421948 11.092530 10 C 3.815777 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593747 2.916478 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391097 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255230 9.944617 4.298682 5.638698 19 C 6.554759 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884034 3.516325 5.730094 4.167391 1.340764 22 C 1.712524 6.013808 10.143985 5.040199 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623854 11.078869 5.079830 6.603927 25 C 7.016573 5.125750 6.190785 3.986416 2.087559 26 C 4.702747 8.726388 12.394331 6.453847 7.753161 27 C 4.966850 8.027616 10.984760 4.782891 6.664961 28 C 6.077123 9.994895 13.481797 7.370043 8.774388 29 C 6.285554 9.388552 12.192012 5.954216 7.825552 30 C 6.759502 10.294994 13.392454 7.158042 8.808985 31 C 8.184046 11.681357 14.639030 8.382273 10.049055 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241539 3.883432 7.410397 2.565957 2.075255 34 H 3.293396 2.292775 6.379760 3.357273 2.058590 35 H 4.400743 4.958513 6.931716 2.533495 5.181169 36 H 4.822395 3.917753 5.456421 3.125721 5.120324 37 H 3.893446 4.631581 7.088364 3.855030 5.911126 38 H 5.145143 4.566480 6.340601 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331791 3.832822 40 H 6.972942 2.577324 2.611575 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780847 3.093401 5.749196 4.832941 2.128631 43 H 2.449393 6.824941 11.106638 6.073503 6.613418 44 H 7.958249 6.126448 6.627521 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959310 8.009185 46 H 4.893371 7.393354 10.047597 3.846709 5.986919 47 H 6.780742 10.862264 14.484373 8.413386 9.692601 48 H 7.109459 9.856502 12.292796 6.111085 8.123703 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709128 12.825159 0.000000 10 C 3.191221 2.945104 4.383111 10.308133 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571960 2.419622 3.596780 10.385312 1.549793 13 C 4.631441 3.311420 4.125876 11.733493 1.531781 14 C 3.005308 5.365019 6.865251 10.069501 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152308 4.297955 12.858974 2.570163 17 C 5.440810 3.592124 4.418191 12.085072 2.544934 18 C 1.375826 5.982592 7.793713 6.859202 4.382408 19 C 6.832235 5.042153 4.744898 14.146688 3.860733 20 C 6.783160 4.579374 4.853464 13.434365 3.840038 21 C 6.065497 2.199277 1.324123 12.360933 3.507297 22 C 2.314959 6.420928 7.943117 7.768010 4.753079 23 C 7.360827 5.196046 4.986852 14.384302 4.326838 24 C 2.448989 6.709366 8.678387 5.391739 5.484817 25 C 6.430949 1.323532 1.353616 11.833076 4.039381 26 C 3.734771 7.909874 9.799257 4.832231 6.781737 27 C 2.828019 6.495839 8.632008 4.832472 5.530514 28 C 4.870192 8.771879 10.743087 3.509821 7.876740 29 C 4.212127 7.515974 9.685841 3.509862 6.824099 30 C 5.063493 8.598327 10.693781 2.592089 7.897763 31 C 6.457886 9.732981 11.845803 1.163537 9.213997 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999394 2.717556 4.209043 9.418614 2.165580 34 H 4.022861 3.298845 3.917526 11.048529 2.202771 35 H 2.764395 5.292330 7.051435 9.268790 2.819096 36 H 4.039518 5.460199 6.747555 11.021595 2.763156 37 H 3.252142 6.374534 7.830174 10.137786 3.497060 38 H 3.752381 1.945244 4.033687 9.615337 1.929747 39 H 5.199069 3.496012 4.751688 11.357903 2.709196 40 H 7.576656 5.867245 5.274375 15.005365 4.724257 41 H 7.518835 5.168707 5.456834 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973303 3.908272 43 H 3.358842 7.255809 8.682590 7.738162 5.766177 44 H 7.142381 2.102566 2.149676 12.020178 4.873406 45 H 4.093866 8.330785 10.071774 5.636195 7.082073 46 H 2.452315 5.728196 7.917410 5.653416 4.738575 47 H 5.836969 9.733180 11.646032 3.491064 8.862114 48 H 4.845923 7.644677 9.863842 3.491078 7.148786 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803781 2.523864 3.402088 5.991579 5.401064 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153968 6.680270 8.288282 6.583083 4.722116 27 C 5.200667 5.763199 6.971315 5.365783 4.115781 28 C 7.344226 7.807078 9.382638 7.655738 5.970267 29 C 6.562278 7.035356 8.236754 6.632484 5.501299 30 C 7.522331 7.964581 9.362870 7.679872 6.298507 31 C 8.895493 9.287307 10.656642 8.982947 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745978 3.881370 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711562 6.238417 5.568326 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448451 4.798545 7.183227 6.978360 45 H 6.339649 6.867104 8.570009 6.883395 4.849152 46 H 4.546970 5.148472 6.111425 4.615968 3.709013 47 H 8.285557 8.718971 10.374759 8.627711 6.868254 48 H 7.027571 7.462995 8.476428 6.967890 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439896 4.090437 6.840389 4.147340 4.709939 22 C 6.648542 7.243178 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232386 9.085562 25 C 4.602945 4.080659 7.279561 5.198223 4.728679 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053486 7.460819 2.478564 9.350562 8.835530 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369780 8.619517 3.758545 10.646591 9.979893 30 C 10.414184 9.856197 4.267153 11.731558 11.230807 31 C 11.753773 11.065041 5.695679 13.054212 12.426722 32 H 2.755100 3.857031 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612838 5.446799 5.718615 34 H 2.909148 4.161199 4.713757 4.189095 5.155992 35 H 4.550845 3.809547 4.075211 5.572535 4.968500 36 H 3.362124 2.986568 5.339830 4.148944 3.837234 37 H 4.552750 4.616871 4.323531 5.521847 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348083 4.591110 7.109972 3.980726 5.090020 43 H 7.567350 8.279028 2.219691 8.921956 9.548459 44 H 5.483710 4.605625 7.994931 5.958428 5.140003 45 H 9.245806 9.484220 2.740926 10.618045 10.833726 46 H 7.274656 6.488057 2.666037 8.525529 7.850905 47 H 11.234357 11.094293 4.655296 12.600708 12.476573 48 H 9.697078 8.688945 4.628185 10.915311 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711902 8.835111 0.000000 24 C 7.860293 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229730 8.000321 0.000000 26 C 8.956473 3.029917 11.059128 1.403617 9.169629 27 C 7.983289 3.768199 9.669928 1.403621 7.768632 28 C 10.003521 4.411547 12.148268 2.425143 10.004852 29 C 9.139159 4.951282 10.892458 2.426007 8.733120 30 C 10.088715 5.212540 12.075889 2.799650 9.808987 31 C 11.324065 6.617390 13.335234 4.228202 10.894856 32 H 4.797873 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775305 6.101355 4.631375 3.889952 34 H 2.645771 4.497635 5.139724 5.981847 4.132603 35 H 6.304829 4.871553 5.719317 4.864152 6.452138 36 H 5.961848 5.803181 4.322926 6.375289 6.415505 37 H 6.876198 4.697746 5.948901 5.370394 7.496886 38 H 3.671093 5.579706 5.075965 5.536581 3.129198 39 H 4.554385 7.206553 3.375023 7.310001 4.103270 40 H 4.637733 8.530779 2.164090 9.965469 5.932837 41 H 5.519946 9.390089 2.146725 9.746126 5.204044 42 H 1.080769 6.922606 4.803430 8.247874 3.149724 43 H 7.584460 1.081201 9.808004 2.945850 8.443438 44 H 3.135173 8.478643 5.778312 8.578897 1.081216 45 H 9.135443 2.738617 11.322612 2.164558 9.573086 46 H 7.325257 4.029015 8.748692 2.148149 7.001388 47 H 10.886379 5.076619 13.148527 3.409852 10.947174 48 H 9.441486 5.892844 11.027410 3.411071 8.806611 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731901 4.911273 6.825833 6.150530 7.008377 34 H 7.024879 6.428246 8.244710 7.741119 8.563289 35 H 6.187816 4.660842 7.125690 5.841480 6.979798 36 H 7.661146 6.340368 8.715526 7.574405 8.680376 37 H 6.510386 5.573790 7.606912 6.818056 7.743776 38 H 6.874908 5.163931 7.722064 6.239956 7.448551 39 H 8.704087 6.881618 9.575457 7.946370 9.241527 40 H 11.150002 10.190677 12.375509 11.514751 12.545681 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279398 8.531250 10.408374 9.745063 10.622637 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750881 8.196852 10.477818 9.042852 10.155987 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926237 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289574 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520030 1.775664 37 H 9.049637 2.483864 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310386 4.507694 4.621275 3.491039 40 H 13.895329 4.521076 6.125988 4.662504 6.452586 41 H 12.859456 5.808582 6.569948 6.159439 5.525958 42 H 11.905808 4.726944 3.641031 2.544233 6.711968 43 H 6.626643 5.172323 4.590776 5.263126 5.934271 44 H 11.147533 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842646 5.943534 7.047770 6.647653 46 H 4.597639 5.563059 4.413115 5.916004 3.817514 47 H 2.673705 8.957233 7.720729 9.090639 8.141807 48 H 2.673387 8.041608 6.637204 8.267284 6.066426 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133983 4.672332 2.394604 0.000000 40 H 4.961071 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195813 7.016116 4.496699 5.224844 4.234383 43 H 6.849190 5.674888 6.556683 8.261252 9.376087 44 H 7.091689 8.242648 3.647940 4.459927 6.724311 45 H 7.970151 6.712352 7.409598 9.223248 11.207160 46 H 5.513707 4.974411 4.243006 5.854091 9.416320 47 H 9.700430 8.515539 8.757591 10.637848 13.290389 48 H 7.821907 7.237625 6.324890 7.910475 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989749 0.000000 43 H 10.432982 7.587228 0.000000 44 H 5.409189 4.166874 9.274838 0.000000 45 H 11.589708 9.337875 2.281228 10.236703 0.000000 46 H 8.334680 7.935844 4.777593 7.401091 4.298879 47 H 13.105068 11.246645 4.716159 11.429300 2.459447 48 H 10.351902 10.136475 6.332083 8.996022 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699594792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157009658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2390 951. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001324 -0.000001670 -0.000001267 2 9 0.000000891 -0.000001219 0.000001092 3 9 -0.000000671 0.000000894 0.000002678 4 8 -0.000000473 0.000000792 0.000000673 5 7 0.000000226 -0.000000397 0.000002442 6 7 0.000000038 -0.000000171 -0.000001435 7 7 -0.000000167 0.000000275 0.000002715 8 7 0.000000257 -0.000000575 0.000004275 9 7 -0.000000844 0.000001215 -0.000003379 10 6 -0.000000156 0.000000111 0.000000475 11 6 0.000000174 -0.000000342 -0.000000651 12 6 0.000000499 -0.000000840 0.000001228 13 6 -0.000000264 0.000000203 0.000001276 14 6 -0.000000391 0.000000679 -0.000001227 15 6 0.000000491 -0.000000630 -0.000001303 16 6 0.000000291 -0.000000296 0.000001104 17 6 -0.000000752 0.000001112 0.000001557 18 6 0.000000664 -0.000000644 -0.000001821 19 6 0.000000044 -0.000000181 0.000001812 20 6 -0.000000942 0.000001362 0.000001978 21 6 0.000000506 -0.000000984 0.000003166 22 6 0.000001064 -0.000001609 -0.000001926 23 6 -0.000000572 0.000000612 0.000002340 24 6 0.000000198 -0.000000284 -0.000002216 25 6 -0.000000052 0.000000184 0.000003432 26 6 0.000000500 -0.000000758 -0.000002792 27 6 -0.000000379 0.000000503 -0.000001796 28 6 0.000000365 -0.000000318 -0.000003194 29 6 -0.000000644 0.000000988 -0.000002273 30 6 -0.000000327 0.000000476 -0.000002743 31 6 -0.000000490 0.000000916 -0.000003202 32 1 0.000000517 -0.000000736 -0.000000562 33 1 0.000000587 -0.000000834 0.000000869 34 1 0.000000986 -0.000001311 0.000001120 35 1 -0.000000757 0.000001050 -0.000001308 36 1 -0.000000577 0.000000838 -0.000000888 37 1 -0.000000209 0.000000341 -0.000002088 38 1 -0.000000602 0.000000793 0.000001274 39 1 -0.000001214 0.000001615 0.000001319 40 1 0.000000464 -0.000000683 0.000001989 41 1 -0.000001465 0.000002009 0.000002273 42 1 0.000001079 -0.000001534 0.000003052 43 1 0.000001506 -0.000002129 -0.000002212 44 1 -0.000000610 0.000000761 0.000004229 45 1 0.000001094 -0.000001413 -0.000003066 46 1 -0.000000667 0.000000930 -0.000001456 47 1 0.000000589 -0.000000733 -0.000003586 48 1 -0.000001130 0.000001629 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004275 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000042 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= -5.59D-11 DEPred=-1.53D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.12025505D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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-0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.829649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632786 2.627174 2 9 0 -3.562662 -1.018514 1.751299 3 9 0 -6.953584 -0.906304 -1.481008 4 8 0 -0.769907 0.275814 -1.203404 5 7 0 -2.139054 1.986197 0.764149 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855462 2.696750 -0.349158 8 7 0 -3.726680 3.486143 0.631588 9 7 0 8.613812 0.927534 -1.746048 10 6 0 -1.497874 -0.216069 -0.101649 11 6 0 -0.873039 -1.582424 0.305176 12 6 0 -1.382072 0.793757 1.068265 13 6 0 -2.971753 -0.418644 -0.466335 14 6 0 -0.802256 -2.536134 -0.888745 15 6 0 0.489376 -1.405797 0.914327 16 6 0 -3.934346 -0.803642 0.467646 17 6 0 -3.417767 -0.208007 -1.772169 18 6 0 2.655993 -0.964094 1.077920 19 6 0 -5.274481 -0.974183 0.158668 20 6 0 -4.752307 -0.367953 -2.134256 21 6 0 -3.261219 2.458865 1.325381 22 6 0 2.411949 -1.233482 2.402318 23 6 0 -5.660314 -0.748651 -1.156152 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836352 3.584686 -0.383244 26 6 0 5.139643 -0.644942 1.221767 27 6 0 3.983057 -0.109425 -0.833028 28 6 0 6.342573 -0.258789 0.652483 29 6 0 5.180600 0.277887 -1.414168 30 6 0 6.368007 0.206161 -0.671383 31 6 0 7.605752 0.603567 -1.263682 32 1 0 -1.530975 -2.008813 1.069282 33 1 0 -0.331597 1.063821 1.198896 34 1 0 -1.765743 0.383477 2.000968 35 1 0 -0.133827 -2.135139 -1.652079 36 1 0 -1.794014 -2.674792 -1.327220 37 1 0 -0.424407 -3.511141 -0.570264 38 1 0 -0.985535 1.225446 -1.277857 39 1 0 -2.686368 0.083518 -2.517737 40 1 0 -5.988707 -1.269884 0.918398 41 1 0 -5.088731 -0.202487 -3.152005 42 1 0 -3.687350 2.035982 2.224070 43 1 0 3.095248 -1.209115 3.239876 44 1 0 -2.900793 4.328132 -1.165652 45 1 0 5.137252 -1.017217 2.241200 46 1 0 3.057628 -0.056162 -1.396367 47 1 0 7.264182 -0.319468 1.222286 48 1 0 5.204282 0.637572 -2.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545597 4.266736 6.301772 0.000000 5 N 4.998330 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058258 4.821102 7 N 5.869745 4.596699 6.344598 2.787310 1.350838 8 N 7.094572 4.644630 5.845474 4.734544 2.188142 9 N 9.345223 12.817374 15.677278 9.421964 11.092610 10 C 3.815762 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593721 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952751 4.110091 6.391084 2.829683 4.997056 15 C 1.749178 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255244 9.944618 4.298675 5.638719 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884011 3.516311 5.730074 4.167385 1.340765 22 C 1.712524 6.013818 10.143987 5.040180 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623872 11.078870 5.079831 6.603967 25 C 7.016544 5.125744 6.190774 3.986413 2.087559 26 C 4.702747 8.726401 12.394331 6.453839 7.753176 27 C 4.966852 8.027644 10.984762 4.782913 6.665046 28 C 6.077124 9.994912 13.481797 7.370040 8.774419 29 C 6.285557 9.388582 12.192014 5.954239 7.825645 30 C 6.759504 10.295019 13.392455 7.158053 8.809050 31 C 8.184049 11.681385 14.639031 8.382287 10.049130 32 H 2.797427 2.360847 6.092963 3.311170 4.052527 33 H 3.241505 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292778 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931694 2.533496 5.181169 36 H 4.822405 3.917736 5.456405 3.125732 5.120322 37 H 3.893469 4.631576 7.088356 3.855031 5.911125 38 H 5.145115 4.566479 6.340603 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780828 3.093380 5.749168 4.832933 2.128630 43 H 2.449391 6.824952 11.106641 6.073482 6.613408 44 H 7.958218 6.126443 6.627510 4.578579 3.128744 45 H 4.435290 8.713697 12.651302 6.959293 8.009170 46 H 4.893373 7.393387 10.047600 3.846748 5.987033 47 H 6.780743 10.862278 14.484372 8.413377 9.692617 48 H 7.109461 9.856536 12.292798 6.111119 8.123822 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985264 2.255318 0.000000 9 N 7.602976 10.709208 12.825263 0.000000 10 C 3.191232 2.945106 4.383102 10.308156 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571988 2.419622 3.596779 10.385372 1.549793 13 C 4.631447 3.311422 4.125858 11.733508 1.531781 14 C 3.005298 5.365023 6.865237 10.069474 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297936 12.858993 2.570162 17 C 5.440810 3.592126 4.418169 12.085075 2.544934 18 C 1.375826 5.982605 7.793737 6.859203 4.382413 19 C 6.832240 5.042155 4.744876 14.146701 3.860733 20 C 6.783158 4.579376 4.853438 13.434364 3.840038 21 C 6.065526 2.199277 1.324123 12.361028 3.507289 22 C 2.314959 6.420914 7.943117 7.768014 4.753072 23 C 7.360827 5.196049 4.986826 14.384306 4.326838 24 C 2.448988 6.709400 8.678434 5.391740 5.484828 25 C 6.430974 1.323532 1.353617 11.833172 4.039376 26 C 3.734773 7.909881 9.799278 4.832232 6.781740 27 C 2.828014 6.495926 8.632105 4.832473 5.530542 28 C 4.870194 8.771903 10.743128 3.509821 7.876748 29 C 4.212124 7.516070 9.685951 3.509862 6.824128 30 C 5.063493 8.598390 10.693864 2.592089 7.897782 31 C 6.457885 9.733055 11.845899 1.163537 9.214019 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999431 2.717553 4.209046 9.418685 2.165580 34 H 4.022888 3.298845 3.917527 11.048588 2.202772 35 H 2.764388 5.292332 7.051421 9.268765 2.819093 36 H 4.039511 5.460205 6.747536 11.021571 2.763157 37 H 3.252121 6.374537 7.830162 10.137737 3.497060 38 H 3.752391 1.945248 4.033684 9.615374 1.929747 39 H 5.199067 3.496014 4.751668 11.357902 2.709197 40 H 7.576662 5.867247 5.274355 15.005382 4.724256 41 H 7.518830 5.168708 5.456807 13.820758 4.711593 42 H 6.403167 3.227062 2.154185 12.973399 3.908261 43 H 3.358842 7.255790 8.682587 7.738169 5.766169 44 H 7.142404 2.102567 2.149676 12.020277 4.873403 45 H 4.093873 8.330760 10.071762 5.636194 7.082067 46 H 2.452307 5.728318 7.917535 5.653417 4.738614 47 H 5.836971 9.733186 11.646057 3.491064 8.862117 48 H 4.845918 7.644805 9.863984 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404101 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991566 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527760 6.982615 5.318029 3.578032 25 C 5.570238 3.465703 4.006481 6.469738 6.135885 26 C 6.153971 6.680283 8.288284 6.583087 4.722118 27 C 5.200663 5.763267 6.971331 5.365746 4.115779 28 C 7.344228 7.807103 9.382643 7.655734 5.970269 29 C 6.562274 7.035428 8.236772 6.632447 5.501297 30 C 7.522330 7.964632 9.362882 7.679850 6.298507 31 C 8.895491 9.287364 10.656655 8.982923 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049966 3.426967 5.636349 6.479510 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711542 6.238399 5.568330 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339656 6.867094 8.570006 6.883416 4.849158 46 H 4.546962 5.148563 6.111448 4.615912 3.709008 47 H 8.285560 8.718984 10.374760 8.627716 6.868256 48 H 7.027565 7.463084 8.476450 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090419 6.840416 4.147320 4.709918 22 C 6.648546 7.243171 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602937 4.080647 7.279579 5.198214 4.728666 26 C 9.106654 9.076554 2.508200 10.473421 10.449415 27 C 8.053505 7.460824 2.478564 9.350576 8.835530 28 C 10.293012 10.057125 3.777476 11.649531 11.440026 29 C 9.369801 8.619523 3.758545 10.646605 9.979893 30 C 10.414200 9.856198 4.267154 11.731569 11.230805 31 C 11.753791 11.065044 5.695680 13.054225 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468693 3.612862 5.446800 5.718614 34 H 2.909152 4.161201 4.713779 4.189099 5.155995 35 H 4.550831 3.809531 4.075210 5.572517 4.968480 36 H 3.362107 2.986567 5.339827 4.148925 3.837226 37 H 4.552744 4.616869 4.323520 5.521840 5.572829 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591087 7.110001 3.980699 5.089994 43 H 7.567355 8.279020 2.219692 8.921961 9.548453 44 H 5.483704 4.605614 7.994946 5.958420 5.139992 45 H 9.245809 9.484213 2.740928 10.618049 10.833721 46 H 7.274680 6.488068 2.666037 8.525546 7.850909 47 H 11.234363 11.094287 4.655296 12.600714 12.476567 48 H 9.697103 8.688954 4.628184 10.915328 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860340 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229719 8.000360 0.000000 26 C 8.956497 3.029917 11.059129 1.403617 9.169641 27 C 7.983381 3.768202 9.669934 1.403621 7.768726 28 C 10.003562 4.411548 12.148268 2.425144 10.004884 29 C 9.139261 4.951285 10.892464 2.426007 8.733226 30 C 10.088792 5.212543 12.075892 2.799651 9.809061 31 C 11.324153 6.617393 13.335238 4.228203 10.894943 32 H 4.797863 4.233765 4.857161 5.688928 5.924616 33 H 3.247280 3.775297 6.101354 4.631418 3.889952 34 H 2.645771 4.497637 5.139728 5.981882 4.132604 35 H 6.304817 4.871559 5.719297 4.864143 6.452130 36 H 5.961830 5.803185 4.322911 6.375280 6.415499 37 H 6.876187 4.697753 5.948894 5.370370 7.496881 38 H 3.671090 5.579687 5.075966 5.536593 3.129196 39 H 4.554369 7.206542 3.375023 7.309996 4.103258 40 H 4.637715 8.530788 2.164090 9.965480 5.932829 41 H 5.519925 9.390082 2.146725 9.746120 5.204030 42 H 1.080769 6.922615 4.803402 8.247923 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778302 8.578935 1.081216 45 H 9.135435 2.738614 11.322613 2.164559 9.573065 46 H 7.325373 4.029019 8.748700 2.148149 7.001514 47 H 10.886405 5.076619 13.148527 3.409852 10.947188 48 H 9.441614 5.892848 11.027417 3.411071 8.806752 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386294 33 H 5.731916 4.911360 6.825864 6.150619 7.008439 34 H 7.024895 6.428310 8.244738 7.741187 8.563340 35 H 6.187824 4.660804 7.125690 5.841441 6.979778 36 H 7.661151 6.340338 8.715524 7.574373 8.680357 37 H 6.510386 5.573728 7.606900 6.817991 7.743736 38 H 6.874902 5.163977 7.722068 6.240005 7.448579 39 H 8.704079 6.881620 9.575450 7.946371 9.241524 40 H 11.150011 10.190693 12.375520 11.514767 12.545696 41 H 11.133071 9.363954 12.047905 10.426408 11.729336 42 H 9.279427 8.531339 10.408420 9.745163 10.622716 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750890 8.196947 10.477847 9.042962 10.156063 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323319 3.300968 0.000000 34 H 9.926293 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520026 1.775663 37 H 9.049591 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621278 3.491027 40 H 13.895345 4.521079 6.125989 4.662508 6.452568 41 H 12.859448 5.808589 6.569946 6.159442 5.525938 42 H 11.905897 4.726929 3.641037 2.544233 6.711952 43 H 6.626650 5.172324 4.590763 5.263124 5.934279 44 H 11.147623 6.857712 4.779915 5.184220 7.047453 45 H 4.583081 6.842653 5.943520 7.047765 6.647679 46 H 4.597639 5.563052 4.413230 5.916086 3.817449 47 H 2.673705 8.957236 7.720744 9.090655 8.141816 48 H 2.673388 8.041601 6.637313 8.267366 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961049 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195786 7.016101 4.496695 5.224826 4.234356 43 H 6.849194 5.674898 6.556660 8.261240 9.376097 44 H 7.091686 8.242644 3.647940 4.459917 6.724304 45 H 7.970171 6.712379 7.409576 9.223238 11.207167 46 H 5.513659 4.974323 4.243080 5.854098 9.416338 47 H 9.700435 8.515539 8.757585 10.637838 13.290398 48 H 7.821861 7.237542 6.324960 7.910480 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989723 0.000000 43 H 10.432974 7.587236 0.000000 44 H 5.409175 4.166875 9.274821 0.000000 45 H 11.589700 9.337875 2.281218 10.236678 0.000000 46 H 8.334676 7.935953 4.777601 7.401219 4.298879 47 H 13.105058 11.246677 4.716158 11.429311 2.459445 48 H 10.351896 10.136598 6.332093 8.996171 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696222423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153636577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3223 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001194 -0.000001792 -0.000001554 2 9 0.000000790 -0.000001189 0.000000953 3 9 -0.000000678 0.000000871 0.000002708 4 8 -0.000000658 0.000000742 0.000000464 5 7 0.000000482 -0.000000695 0.000002233 6 7 0.000000250 -0.000000153 -0.000001379 7 7 -0.000000213 0.000000096 0.000002611 8 7 0.000000274 -0.000000368 0.000003836 9 7 -0.000000782 0.000001250 -0.000003427 10 6 0.000000100 -0.000000052 0.000000699 11 6 0.000000157 -0.000000087 -0.000000541 12 6 0.000000497 -0.000000619 0.000001164 13 6 -0.000000148 0.000000319 0.000001015 14 6 -0.000000363 0.000000434 -0.000001312 15 6 0.000000417 -0.000000605 -0.000000942 16 6 0.000000187 -0.000000444 0.000001598 17 6 -0.000000887 0.000001115 0.000001436 18 6 0.000000368 -0.000000745 -0.000001876 19 6 0.000000161 -0.000000172 0.000001921 20 6 -0.000001032 0.000001311 0.000002049 21 6 0.000000710 -0.000000851 0.000003188 22 6 0.000001249 -0.000001538 -0.000001900 23 6 -0.000000482 0.000000761 0.000002023 24 6 0.000000299 -0.000000306 -0.000002174 25 6 -0.000000371 0.000000244 0.000004042 26 6 0.000000697 -0.000000767 -0.000002820 27 6 -0.000000377 0.000000663 -0.000002044 28 6 0.000000274 -0.000000423 -0.000003059 29 6 -0.000000642 0.000000957 -0.000002150 30 6 -0.000000274 0.000000524 -0.000002909 31 6 -0.000000740 0.000000873 -0.000003057 32 1 0.000000551 -0.000000734 -0.000000592 33 1 0.000000534 -0.000000778 0.000000900 34 1 0.000000899 -0.000001394 0.000001098 35 1 -0.000000725 0.000001092 -0.000001321 36 1 -0.000000590 0.000000839 -0.000000894 37 1 -0.000000228 0.000000371 -0.000002078 38 1 -0.000000601 0.000000841 0.000001317 39 1 -0.000001124 0.000001611 0.000001366 40 1 0.000000442 -0.000000688 0.000002011 41 1 -0.000001468 0.000001997 0.000002289 42 1 0.000000978 -0.000001505 0.000003148 43 1 0.000001580 -0.000002095 -0.000002227 44 1 -0.000000555 0.000000672 0.000004246 45 1 0.000001046 -0.000001453 -0.000003031 46 1 -0.000000625 0.000000947 -0.000001426 47 1 0.000000577 -0.000000744 -0.000003594 48 1 -0.000001154 0.000001666 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001465 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 0.000000046 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= 4.59D-11 DEPred=-1.83D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.93591135D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.312022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632843 2.627167 2 9 0 -3.562653 -1.018485 1.751316 3 9 0 -6.953603 -0.906284 -1.480962 4 8 0 -0.769912 0.275770 -1.203436 5 7 0 -2.139017 1.986197 0.764108 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696727 -0.349215 8 7 0 -3.726612 3.486177 0.631556 9 7 0 8.613783 0.927637 -1.746006 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582445 0.305175 12 6 0 -1.382048 0.793751 1.068234 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802271 -2.536169 -0.888736 15 6 0 0.489369 -1.405823 0.914326 16 6 0 -3.934345 -0.803627 0.467663 17 6 0 -3.417781 -0.208033 -1.772166 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974157 0.158700 20 6 0 -4.752325 -0.367969 -2.134239 21 6 0 -3.261159 2.458900 1.325355 22 6 0 2.411946 -1.233530 2.402313 23 6 0 -5.660328 -0.748641 -1.156121 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836302 3.584685 -0.383294 26 6 0 5.139638 -0.644996 1.221755 27 6 0 3.983032 -0.109350 -0.832996 28 6 0 6.342564 -0.258817 0.652480 29 6 0 5.180571 0.277988 -1.414126 30 6 0 6.367986 0.206211 -0.671359 31 6 0 7.605726 0.603645 -1.263648 32 1 0 -1.530986 -2.008821 1.069285 33 1 0 -0.331569 1.063803 1.198854 34 1 0 -1.765718 0.383487 2.000944 35 1 0 -0.133834 -2.135190 -1.652071 36 1 0 -1.794029 -2.674820 -1.327213 37 1 0 -0.424434 -3.511177 -0.570242 38 1 0 -0.985530 1.225404 -1.277898 39 1 0 -2.686384 0.083472 -2.517745 40 1 0 -5.988708 -1.269838 0.918441 41 1 0 -5.088757 -0.202515 -3.151987 42 1 0 -3.687283 2.036040 2.224060 43 1 0 3.095248 -1.209172 3.239870 44 1 0 -2.900741 4.328120 -1.165714 45 1 0 5.137255 -1.017335 2.241165 46 1 0 3.057597 -0.056047 -1.396322 47 1 0 7.264179 -0.319537 1.222268 48 1 0 5.204244 0.637733 -2.437836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545624 4.266738 6.301770 0.000000 5 N 4.998362 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821069 7 N 5.869781 4.596698 6.344595 2.787307 1.350838 8 N 7.094600 4.644644 5.845503 4.734552 2.188142 9 N 9.345220 12.817341 15.677277 9.421945 11.092517 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110103 6.391099 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944616 4.298683 5.638694 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884037 3.516326 5.730097 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040202 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623851 11.078869 5.079829 6.603921 25 C 7.016577 5.125751 6.190787 3.986417 2.087559 26 C 4.702747 8.726385 12.394331 6.453848 7.753157 27 C 4.966850 8.027612 10.984759 4.782888 6.664949 28 C 6.077122 9.994892 13.481797 7.370043 8.774382 29 C 6.285554 9.388548 12.192012 5.954213 7.825539 30 C 6.759501 10.294990 13.392454 7.158040 8.808974 31 C 8.184046 11.681353 14.639029 8.382270 10.049043 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241543 3.883432 7.410397 2.565957 2.075255 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958515 6.931720 2.533495 5.181169 36 H 4.822394 3.917756 5.456424 3.125719 5.120325 37 H 3.893442 4.631583 7.088365 3.855030 5.911126 38 H 5.145147 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093403 5.749200 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073506 6.613419 44 H 7.958253 6.126448 6.627522 4.578580 3.128744 45 H 4.435289 8.713688 12.651300 6.959312 8.009184 46 H 4.893371 7.393349 10.047596 3.846704 5.986904 47 H 6.780742 10.862261 14.484373 8.413386 9.692596 48 H 7.109459 9.856497 12.292796 6.111080 8.123687 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709115 12.825142 0.000000 10 C 3.191219 2.945103 4.383112 10.308129 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571955 2.419622 3.596780 10.385302 1.549793 13 C 4.631440 3.311420 4.125878 11.733490 1.531781 14 C 3.005310 5.365019 6.865253 10.069505 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858971 2.570163 17 C 5.440810 3.592124 4.418194 12.085071 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042152 4.744901 14.146685 3.860733 20 C 6.783160 4.579374 4.853467 13.434365 3.840038 21 C 6.065492 2.199277 1.324123 12.360917 3.507298 22 C 2.314959 6.420929 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986855 14.384301 4.326838 24 C 2.448989 6.709360 8.678379 5.391738 5.484814 25 C 6.430945 1.323532 1.353616 11.833061 4.039381 26 C 3.734770 7.909871 9.799251 4.832231 6.781736 27 C 2.828019 6.495826 8.631994 4.832472 5.530510 28 C 4.870192 8.771874 10.743078 3.509821 7.876738 29 C 4.212128 7.515960 9.685825 3.509862 6.824095 30 C 5.063493 8.598316 10.693768 2.592089 7.897760 31 C 6.457886 9.732969 11.845787 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999388 2.717556 4.209042 9.418602 2.165580 34 H 4.022856 3.298845 3.917526 11.048519 2.202771 35 H 2.764396 5.292330 7.051437 9.268793 2.819096 36 H 4.039519 5.460199 6.747557 11.021598 2.763156 37 H 3.252145 6.374533 7.830176 10.137794 3.497060 38 H 3.752379 1.945243 4.033688 9.615331 1.929747 39 H 5.199069 3.496012 4.751691 11.357903 2.709196 40 H 7.576655 5.867245 5.274377 15.005362 4.724257 41 H 7.518835 5.168707 5.456838 13.820768 4.711593 42 H 6.403134 3.227062 2.154185 12.973288 3.908274 43 H 3.358843 7.255812 8.682590 7.738161 5.766178 44 H 7.142377 2.102566 2.149676 12.020162 4.873406 45 H 4.093866 8.330785 10.071772 5.636195 7.082073 46 H 2.452316 5.728180 7.917394 5.653416 4.738570 47 H 5.836969 9.733176 11.646025 3.491064 8.862113 48 H 4.845924 7.644659 9.863822 3.491078 7.148781 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527720 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006491 6.469745 6.135884 26 C 6.153967 6.680266 8.288282 6.583084 4.722116 27 C 5.200667 5.763188 6.971313 5.365788 4.115781 28 C 7.344226 7.807073 9.382637 7.655740 5.970267 29 C 6.562279 7.035345 8.236752 6.632489 5.501299 30 C 7.522331 7.964572 9.362868 7.679875 6.298507 31 C 8.895493 9.287297 10.656640 8.982951 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161763 5.049966 3.426967 5.636365 6.479505 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798546 7.183228 6.978360 45 H 6.339648 6.867103 8.570008 6.883393 4.849152 46 H 4.546971 5.148459 6.111421 4.615975 3.709014 47 H 8.285557 8.718967 10.374758 8.627712 6.868253 48 H 7.027572 7.462982 8.476425 6.967897 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090440 6.840385 4.147342 4.709942 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232384 9.085562 25 C 4.602946 4.080661 7.279558 5.198224 4.728681 26 C 9.106646 9.076559 2.508199 10.473414 10.449420 27 C 8.053483 7.460818 2.478564 9.350560 8.835529 28 C 10.293000 10.057128 3.777475 11.649522 11.440030 29 C 9.369777 8.619516 3.758545 10.646589 9.979892 30 C 10.414181 9.856196 4.267153 11.731556 11.230807 31 C 11.753770 11.065040 5.695679 13.054209 12.426721 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612833 5.446799 5.718616 34 H 2.909147 4.161198 4.713753 4.189094 5.155992 35 H 4.550848 3.809549 4.075212 5.572538 4.968503 36 H 3.362127 2.986569 5.339831 4.148947 3.837235 37 H 4.552752 4.616872 4.323533 5.521849 5.572834 38 H 3.982394 2.866162 4.858447 5.029614 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591113 7.109966 3.980730 5.090024 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483711 4.605627 7.994928 5.958429 5.140005 45 H 9.245805 9.484220 2.740925 10.618044 10.833727 46 H 7.274653 6.488056 2.666037 8.525527 7.850904 47 H 11.234355 11.094293 4.655296 12.600707 12.476573 48 H 9.697075 8.688944 4.628185 10.915308 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711905 8.835110 0.000000 24 C 7.860285 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229732 8.000314 0.000000 26 C 8.956467 3.029917 11.059128 1.403617 9.169624 27 C 7.983276 3.768198 9.669927 1.403621 7.768619 28 C 10.003512 4.411547 12.148267 2.425143 10.004845 29 C 9.139144 4.951281 10.892457 2.426007 8.733104 30 C 10.088702 5.212540 12.075888 2.799650 9.808975 31 C 11.324050 6.617389 13.335233 4.228202 10.894842 32 H 4.797874 4.233763 4.857154 5.688929 5.924622 33 H 3.247275 3.775305 6.101355 4.631368 3.889951 34 H 2.645771 4.497634 5.139724 5.981841 4.132603 35 H 6.304831 4.871552 5.719320 4.864154 6.452139 36 H 5.961851 5.803181 4.322928 6.375290 6.415506 37 H 6.876199 4.697746 5.948903 5.370398 7.496887 38 H 3.671094 5.579709 5.075965 5.536579 3.129198 39 H 4.554387 7.206555 3.375023 7.310002 4.103272 40 H 4.637735 8.530778 2.164090 9.965467 5.932838 41 H 5.519949 9.390090 2.146725 9.746127 5.204046 42 H 1.080769 6.922604 4.803433 8.247865 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478644 5.778313 8.578891 1.081216 45 H 9.135441 2.738617 11.322612 2.164558 9.573086 46 H 7.325242 4.029015 8.748691 2.148149 7.001371 47 H 10.886372 5.076619 13.148527 3.409852 10.947169 48 H 9.441468 5.892844 11.027409 3.411071 8.806591 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731896 4.911261 6.825826 6.150517 7.008366 34 H 7.024874 6.428237 8.244704 7.741109 8.563280 35 H 6.187816 4.660847 7.125691 5.841486 6.979801 36 H 7.661147 6.340372 8.715527 7.574410 8.680379 37 H 6.510388 5.573798 7.606916 6.818065 7.743783 38 H 6.874907 5.163924 7.722062 6.239948 7.448546 39 H 8.704088 6.881618 9.575458 7.946370 9.241527 40 H 11.150001 10.190675 12.375507 11.514748 12.545679 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279392 8.531237 10.408365 9.745049 10.622625 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750877 8.196839 10.477811 9.042836 10.155975 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323240 3.300971 0.000000 34 H 9.926228 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775664 37 H 9.049644 2.483864 4.905993 4.855765 1.774300 38 H 8.613737 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621275 3.491041 40 H 13.895326 4.521076 6.125988 4.662504 6.452589 41 H 12.859457 5.808581 6.569948 6.159439 5.525961 42 H 11.905793 4.726946 3.641031 2.544233 6.711970 43 H 6.626642 5.172323 4.590778 5.263125 5.934270 44 H 11.147519 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943533 7.047769 6.647651 46 H 4.597638 5.563060 4.413099 5.915993 3.817522 47 H 2.673705 8.957233 7.720724 9.090634 8.141807 48 H 2.673387 8.041609 6.637189 8.267272 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394604 0.000000 40 H 4.961075 6.180689 6.006823 4.954206 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195817 7.016118 4.496700 5.224847 4.234386 43 H 6.849190 5.674887 6.556686 8.261254 9.376085 44 H 7.091690 8.242649 3.647940 4.459929 6.724311 45 H 7.970149 6.712350 7.409600 9.223249 11.207159 46 H 5.513712 4.974422 4.242996 5.854090 9.416318 47 H 9.700431 8.515541 8.757590 10.637849 13.290388 48 H 7.821913 7.237637 6.324881 7.910474 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989753 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409191 4.166874 9.274840 0.000000 45 H 11.589708 9.337872 2.281229 10.236703 0.000000 46 H 8.334680 7.935829 4.777592 7.401074 4.298879 47 H 13.105069 11.246637 4.716159 11.429295 2.459447 48 H 10.351903 10.136458 6.332082 8.996001 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700736591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158151535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2810 2470. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001335 -0.000001683 -0.000001233 2 9 0.000000902 -0.000001229 0.000001117 3 9 -0.000000672 0.000000896 0.000002674 4 8 -0.000000436 0.000000803 0.000000693 5 7 0.000000185 -0.000000370 0.000002456 6 7 0.000000025 -0.000000190 -0.000001433 7 7 -0.000000138 0.000000315 0.000002755 8 7 0.000000268 -0.000000582 0.000004348 9 7 -0.000000857 0.000001209 -0.000003373 10 6 -0.000000196 0.000000138 0.000000467 11 6 0.000000190 -0.000000386 -0.000000684 12 6 0.000000510 -0.000000860 0.000001237 13 6 -0.000000267 0.000000191 0.000001292 14 6 -0.000000399 0.000000706 -0.000001207 15 6 0.000000491 -0.000000603 -0.000001330 16 6 0.000000294 -0.000000276 0.000001053 17 6 -0.000000741 0.000001112 0.000001556 18 6 0.000000714 -0.000000639 -0.000001824 19 6 0.000000014 -0.000000184 0.000001788 20 6 -0.000000937 0.000001367 0.000001976 21 6 0.000000485 -0.000001009 0.000003155 22 6 0.000001032 -0.000001593 -0.000001936 23 6 -0.000000565 0.000000594 0.000002382 24 6 0.000000183 -0.000000282 -0.000002227 25 6 -0.000000041 0.000000153 0.000003331 26 6 0.000000470 -0.000000755 -0.000002789 27 6 -0.000000380 0.000000482 -0.000001764 28 6 0.000000368 -0.000000318 -0.000003185 29 6 -0.000000674 0.000000993 -0.000002291 30 6 -0.000000336 0.000000472 -0.000002729 31 6 -0.000000431 0.000000928 -0.000003229 32 1 0.000000514 -0.000000736 -0.000000557 33 1 0.000000588 -0.000000840 0.000000864 34 1 0.000000996 -0.000001302 0.000001118 35 1 -0.000000759 0.000001048 -0.000001308 36 1 -0.000000574 0.000000838 -0.000000887 37 1 -0.000000208 0.000000340 -0.000002091 38 1 -0.000000606 0.000000786 0.000001277 39 1 -0.000001230 0.000001612 0.000001317 40 1 0.000000470 -0.000000683 0.000001989 41 1 -0.000001464 0.000002011 0.000002271 42 1 0.000001089 -0.000001534 0.000003037 43 1 0.000001501 -0.000002131 -0.000002209 44 1 -0.000000620 0.000000778 0.000004225 45 1 0.000001102 -0.000001410 -0.000003072 46 1 -0.000000664 0.000000929 -0.000001461 47 1 0.000000596 -0.000000733 -0.000003580 48 1 -0.000001127 0.000001626 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004348 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000053 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= 1.09D-11 DEPred=-2.31D-11 R=-4.72D-01 Trust test=-4.72D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.10454343D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.945225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632777 2.627176 2 9 0 -3.562664 -1.018518 1.751297 3 9 0 -6.953581 -0.906308 -1.481015 4 8 0 -0.769907 0.275821 -1.203400 5 7 0 -2.139060 1.986198 0.764155 6 7 0 1.556396 -1.068324 0.257607 7 7 0 -1.855467 2.696753 -0.349151 8 7 0 -3.726690 3.486138 0.631592 9 7 0 8.613817 0.927519 -1.746054 10 6 0 -1.497875 -0.216066 -0.101646 11 6 0 -0.873037 -1.582421 0.305176 12 6 0 -1.382075 0.793758 1.068269 13 6 0 -2.971753 -0.418642 -0.466335 14 6 0 -0.802253 -2.536128 -0.888746 15 6 0 0.489377 -1.405793 0.914328 16 6 0 -3.934346 -0.803644 0.467644 17 6 0 -3.417765 -0.208003 -1.772169 18 6 0 2.655995 -0.964091 1.077921 19 6 0 -5.274480 -0.974188 0.158664 20 6 0 -4.752304 -0.367951 -2.134259 21 6 0 -3.261228 2.458861 1.325384 22 6 0 2.411949 -1.233474 2.402319 23 6 0 -5.660312 -0.748653 -1.156157 24 6 0 3.943148 -0.572106 0.491541 25 6 0 -2.836360 3.584686 -0.383237 26 6 0 5.139644 -0.644937 1.221768 27 6 0 3.983060 -0.109434 -0.833032 28 6 0 6.342575 -0.258787 0.652483 29 6 0 5.180604 0.277875 -1.414173 30 6 0 6.368010 0.206153 -0.671387 31 6 0 7.605757 0.603555 -1.263687 32 1 0 -1.530973 -2.008812 1.069282 33 1 0 -0.331602 1.063824 1.198902 34 1 0 -1.765747 0.383476 2.000971 35 1 0 -0.133826 -2.135132 -1.652080 36 1 0 -1.794012 -2.674788 -1.327220 37 1 0 -0.424402 -3.511135 -0.570267 38 1 0 -0.985536 1.225453 -1.277851 39 1 0 -2.686365 0.083525 -2.517735 40 1 0 -5.988706 -1.269891 0.918392 41 1 0 -5.088727 -0.202484 -3.152007 42 1 0 -3.687360 2.035974 2.224071 43 1 0 3.095248 -1.209106 3.239877 44 1 0 -2.900801 4.328134 -1.165644 45 1 0 5.137252 -1.017205 2.241203 46 1 0 3.057632 -0.056174 -1.396373 47 1 0 7.264183 -0.319463 1.222287 48 1 0 5.204287 0.637552 -2.437906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545593 4.266736 6.301772 0.000000 5 N 4.998326 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332763 8.687276 3.058259 4.821108 7 N 5.869740 4.596699 6.344599 2.787310 1.350838 8 N 7.094568 4.644629 5.845470 4.734543 2.188142 9 N 9.345223 12.817379 15.677278 9.421967 11.092624 10 C 3.815760 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593717 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826789 14 C 3.952753 4.110089 6.391082 2.829684 4.997056 15 C 1.749179 4.155663 7.834844 2.983017 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255247 9.944619 4.298675 5.638723 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884008 3.516309 5.730071 4.167384 1.340765 22 C 1.712524 6.013820 10.143987 5.040177 5.810469 23 C 7.505985 3.595308 1.342733 4.996784 4.854506 24 C 3.975731 7.623875 11.078870 5.079831 6.603975 25 C 7.016540 5.125744 6.190772 3.986413 2.087559 26 C 4.702747 8.726404 12.394331 6.453838 7.753181 27 C 4.966852 8.027648 10.984763 4.782916 6.665060 28 C 6.077124 9.994916 13.481797 7.370041 8.774426 29 C 6.285557 9.388587 12.192014 5.954243 7.825660 30 C 6.759504 10.295023 13.392456 7.158055 8.809063 31 C 8.184049 11.681389 14.639031 8.382289 10.049144 32 H 2.797428 2.360846 6.092964 3.311170 4.052527 33 H 3.241500 3.883433 7.410397 2.565952 2.075255 34 H 3.293371 2.292779 6.379764 3.357273 2.058591 35 H 4.400758 4.958500 6.931690 2.533496 5.181168 36 H 4.822407 3.917732 5.456402 3.125734 5.120322 37 H 3.893473 4.631575 7.088354 3.855031 5.911125 38 H 5.145111 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331796 3.832820 40 H 6.972949 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780826 3.093378 5.749164 4.832932 2.128630 43 H 2.449391 6.824953 11.106641 6.073478 6.613407 44 H 7.958214 6.126443 6.627508 4.578578 3.128744 45 H 4.435290 8.713699 12.651302 6.959291 8.009171 46 H 4.893373 7.393392 10.047601 3.846753 5.987050 47 H 6.780743 10.862281 14.484372 8.413377 9.692622 48 H 7.109462 9.856542 12.292799 6.111125 8.123840 6 7 8 9 10 6 N 0.000000 7 N 5.117105 0.000000 8 N 6.985269 2.255318 0.000000 9 N 7.602976 10.709223 12.825282 0.000000 10 C 3.191234 2.945106 4.383101 10.308161 0.000000 11 C 2.483687 4.438991 5.825819 10.025355 1.556551 12 C 3.571993 2.419622 3.596779 10.385383 1.549793 13 C 4.631448 3.311422 4.125856 11.733510 1.531781 14 C 3.005296 5.365023 6.865235 10.069469 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152309 4.297934 12.858996 2.570162 17 C 5.440810 3.592126 4.418165 12.085076 2.544934 18 C 1.375826 5.982608 7.793742 6.859203 4.382414 19 C 6.832241 5.042156 4.744873 14.146704 3.860733 20 C 6.783158 4.579376 4.853434 13.434364 3.840038 21 C 6.065532 2.199277 1.324123 12.361045 3.507287 22 C 2.314959 6.420912 7.943117 7.768015 4.753071 23 C 7.360828 5.196049 4.986822 14.384307 4.326838 24 C 2.448988 6.709407 8.678443 5.391740 5.484830 25 C 6.430979 1.323532 1.353617 11.833189 4.039376 26 C 3.734774 7.909884 9.799285 4.832232 6.781741 27 C 2.828014 6.495939 8.632121 4.832473 5.530546 28 C 4.870194 8.771909 10.743138 3.509821 7.876750 29 C 4.212124 7.516086 9.685969 3.509863 6.824132 30 C 5.063493 8.598402 10.693879 2.592089 7.897786 31 C 6.457885 9.733068 11.845916 1.163537 9.214023 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999437 2.717552 4.209046 9.418698 2.165580 34 H 4.022893 3.298845 3.917527 11.048598 2.202773 35 H 2.764386 5.292333 7.051419 9.268760 2.819093 36 H 4.039509 5.460206 6.747533 11.021567 2.763158 37 H 3.252117 6.374537 7.830160 10.137728 3.497060 38 H 3.752393 1.945248 4.033683 9.615381 1.929747 39 H 5.199067 3.496014 4.751664 11.357902 2.709197 40 H 7.576663 5.867248 5.274352 15.005385 4.724256 41 H 7.518830 5.168709 5.456803 13.820757 4.711593 42 H 6.403172 3.227062 2.154185 12.973416 3.908259 43 H 3.358842 7.255787 8.682587 7.738170 5.766168 44 H 7.142409 2.102567 2.149676 12.020295 4.873402 45 H 4.093873 8.330759 10.071764 5.636193 7.082067 46 H 2.452306 5.728336 7.917553 5.653417 4.738620 47 H 5.836972 9.733191 11.646065 3.491064 8.862119 48 H 4.845917 7.644825 9.864006 3.491080 7.148828 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827701 4.486807 17 C 3.560902 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404105 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851550 5.829182 20 C 4.740726 4.792097 2.440266 4.674953 6.151928 21 C 4.803773 2.523864 3.402069 5.991564 5.401069 22 C 3.912915 4.503774 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183368 6.522071 24 C 4.924541 5.527767 6.982616 5.318027 3.578032 25 C 5.570237 3.465703 4.006479 6.469737 6.135885 26 C 6.153971 6.680287 8.288285 6.583086 4.722119 27 C 5.200662 5.763279 6.971334 5.365741 4.115778 28 C 7.344228 7.807109 9.382644 7.655733 5.970269 29 C 6.562274 7.035440 8.236775 6.632441 5.501296 30 C 7.522330 7.964642 9.362884 7.679846 6.298507 31 C 8.895491 9.287374 10.656658 8.982918 7.708701 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618014 34 H 2.745432 1.088792 2.861021 4.219345 3.076989 35 H 2.163972 4.187699 3.522237 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636346 6.479510 41 H 5.623912 5.704603 3.426535 5.379786 7.007016 42 H 4.969441 2.862397 3.711538 6.238396 5.568332 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798536 7.183222 6.978360 45 H 6.339657 6.867095 8.570006 6.883418 4.849159 46 H 4.546961 5.148577 6.111451 4.615904 3.709008 47 H 8.285560 8.718989 10.374761 8.627715 6.868256 48 H 7.027564 7.463099 8.476454 6.967831 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439876 4.090416 6.840421 4.147318 4.709915 22 C 6.648547 7.243170 1.373374 8.011393 8.523860 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880932 7.709734 1.467738 9.232396 9.085559 25 C 4.602936 4.080644 7.279582 5.198213 4.728664 26 C 9.106656 9.076554 2.508200 10.473423 10.449415 27 C 8.053509 7.460825 2.478564 9.350578 8.835531 28 C 10.293014 10.057125 3.777476 11.649533 11.440025 29 C 9.369804 8.619524 3.758545 10.646608 9.979893 30 C 10.414203 9.856199 4.267154 11.731572 11.230805 31 C 11.753794 11.065045 5.695680 13.054227 12.426720 32 H 2.755104 3.857038 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612867 5.446800 5.718614 34 H 2.909152 4.161202 4.713784 4.189100 5.155996 35 H 4.550828 3.809528 4.075210 5.572514 4.968477 36 H 3.362104 2.986566 5.339827 4.148921 3.837225 37 H 4.552743 4.616868 4.323517 5.521838 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651579 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348054 4.591084 7.110007 3.980695 5.089990 43 H 7.567356 8.279019 2.219692 8.921963 9.548453 44 H 5.483703 4.605612 7.994949 5.958419 5.139989 45 H 9.245810 9.484212 2.740928 10.618050 10.833721 46 H 7.274684 6.488069 2.666037 8.525549 7.850909 47 H 11.234365 11.094287 4.655296 12.600715 12.476566 48 H 9.697107 8.688956 4.628184 10.915331 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711878 8.835112 0.000000 24 C 7.860349 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229717 8.000368 0.000000 26 C 8.956503 3.029917 11.059129 1.403617 9.169646 27 C 7.983395 3.768202 9.669935 1.403621 7.768741 28 C 10.003571 4.411548 12.148269 2.425144 10.004892 29 C 9.139278 4.951286 10.892465 2.426007 8.733244 30 C 10.088807 5.212544 12.075893 2.799651 9.809075 31 C 11.324169 6.617394 13.335239 4.228204 10.894959 32 H 4.797861 4.233765 4.857162 5.688928 5.924616 33 H 3.247281 3.775297 6.101354 4.631427 3.889952 34 H 2.645771 4.497638 5.139729 5.981889 4.132604 35 H 6.304815 4.871561 5.719293 4.864142 6.452129 36 H 5.961827 5.803185 4.322908 6.375278 6.415498 37 H 6.876185 4.697754 5.948893 5.370365 7.496880 38 H 3.671090 5.579684 5.075967 5.536595 3.129196 39 H 4.554366 7.206541 3.375023 7.309996 4.103256 40 H 4.637712 8.530790 2.164090 9.965482 5.932828 41 H 5.519922 9.390081 2.146725 9.746119 5.204027 42 H 1.080769 6.922618 4.803397 8.247932 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443422 44 H 3.135173 8.478630 5.778301 8.578943 1.081216 45 H 9.135438 2.738614 11.322613 2.164559 9.573066 46 H 7.325391 4.029019 8.748702 2.148149 7.001532 47 H 10.886413 5.076619 13.148527 3.409852 10.947194 48 H 9.441635 5.892849 11.027419 3.411071 8.806774 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076451 7.512772 8.386294 33 H 5.731921 4.911374 6.825871 6.150633 7.008451 34 H 7.024900 6.428321 8.244744 7.741198 8.563349 35 H 6.187824 4.660798 7.125689 5.841435 6.979774 36 H 7.661150 6.340333 8.715522 7.574368 8.680354 37 H 6.510384 5.573719 7.606896 6.817981 7.743728 38 H 6.874902 5.163984 7.722070 6.240013 7.448585 39 H 8.704078 6.881620 9.575449 7.946372 9.241524 40 H 11.150013 10.190695 12.375522 11.514770 12.545699 41 H 11.133070 9.363954 12.047903 10.426408 11.729335 42 H 9.279434 8.531354 10.408430 9.745179 10.622730 43 H 2.927559 4.311157 4.259442 5.312250 5.292628 44 H 9.750894 8.196962 10.477855 9.042980 10.156077 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323332 3.300967 0.000000 34 H 9.926303 2.578023 1.778471 0.000000 35 H 8.219026 3.061663 4.289584 4.727719 0.000000 36 H 9.955261 2.501187 4.743117 4.520026 1.775663 37 H 9.049583 2.483867 4.905999 4.855766 1.774300 38 H 8.613783 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310394 4.507692 4.621279 3.491025 40 H 13.895348 4.521080 6.125989 4.662509 6.452565 41 H 12.859447 5.808590 6.569945 6.159443 5.525935 42 H 11.905913 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263124 5.934281 44 H 11.147639 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943521 7.047766 6.647682 46 H 4.597639 5.563051 4.413247 5.916098 3.817441 47 H 2.673705 8.957236 7.720750 9.090660 8.141816 48 H 2.673388 8.041600 6.637330 8.267379 6.066362 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133993 4.672333 2.394605 0.000000 40 H 4.961045 6.180676 6.006825 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195782 7.016098 4.496694 5.224823 4.234352 43 H 6.849195 5.674899 6.556656 8.261238 9.376099 44 H 7.091685 8.242643 3.647940 4.459915 6.724303 45 H 7.970172 6.712380 7.409574 9.223236 11.207169 46 H 5.513653 4.974311 4.243091 5.854099 9.416341 47 H 9.700435 8.515537 8.757586 10.637837 13.290400 48 H 7.821854 7.237529 6.324971 7.910481 11.840025 41 42 43 44 45 41 H 0.000000 42 H 5.989719 0.000000 43 H 10.432973 7.587238 0.000000 44 H 5.409173 4.166875 9.274818 0.000000 45 H 11.589700 9.337878 2.281217 10.236677 0.000000 46 H 8.334676 7.935970 4.777602 7.401238 4.298879 47 H 13.105057 11.246686 4.716158 11.429317 2.459445 48 H 10.351895 10.136617 6.332094 8.996194 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695118338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152532390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3358 2802. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001178 -0.000001778 -0.000001596 2 9 0.000000775 -0.000001179 0.000000927 3 9 -0.000000679 0.000000868 0.000002712 4 8 -0.000000700 0.000000726 0.000000435 5 7 0.000000518 -0.000000728 0.000002224 6 7 0.000000269 -0.000000130 -0.000001380 7 7 -0.000000242 0.000000044 0.000002562 8 7 0.000000258 -0.000000366 0.000003752 9 7 -0.000000768 0.000001257 -0.000003435 10 6 0.000000144 -0.000000083 0.000000719 11 6 0.000000140 -0.000000038 -0.000000509 12 6 0.000000491 -0.000000593 0.000001154 13 6 -0.000000139 0.000000335 0.000000986 14 6 -0.000000354 0.000000399 -0.000001334 15 6 0.000000417 -0.000000636 -0.000000902 16 6 0.000000180 -0.000000465 0.000001658 17 6 -0.000000897 0.000001116 0.000001439 18 6 0.000000307 -0.000000755 -0.000001877 19 6 0.000000195 -0.000000170 0.000001949 20 6 -0.000001039 0.000001304 0.000002052 21 6 0.000000744 -0.000000822 0.000003197 22 6 0.000001284 -0.000001555 -0.000001885 23 6 -0.000000484 0.000000782 0.000001976 24 6 0.000000321 -0.000000306 -0.000002162 25 6 -0.000000388 0.000000291 0.000004166 26 6 0.000000735 -0.000000769 -0.000002823 27 6 -0.000000377 0.000000690 -0.000002088 28 6 0.000000266 -0.000000425 -0.000003068 29 6 -0.000000606 0.000000950 -0.000002124 30 6 -0.000000257 0.000000532 -0.000002934 31 6 -0.000000817 0.000000857 -0.000003020 32 1 0.000000557 -0.000000734 -0.000000598 33 1 0.000000532 -0.000000771 0.000000906 34 1 0.000000886 -0.000001404 0.000001098 35 1 -0.000000722 0.000001096 -0.000001321 36 1 -0.000000591 0.000000840 -0.000000895 37 1 -0.000000230 0.000000374 -0.000002074 38 1 -0.000000599 0.000000850 0.000001315 39 1 -0.000001105 0.000001614 0.000001370 40 1 0.000000436 -0.000000689 0.000002011 41 1 -0.000001469 0.000001995 0.000002290 42 1 0.000000967 -0.000001500 0.000003160 43 1 0.000001588 -0.000002091 -0.000002231 44 1 -0.000000544 0.000000653 0.000004249 45 1 0.000001035 -0.000001458 -0.000003024 46 1 -0.000000626 0.000000947 -0.000001421 47 1 0.000000569 -0.000000744 -0.000003597 48 1 -0.000001159 0.000001670 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000060 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= 4.96D-11 DEPred=-2.95D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.59911656D-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: 0.47116 0.52884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.691944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018500 1.751307 3 9 0 -6.953593 -0.906295 -1.480986 4 8 0 -0.769910 0.275793 -1.203419 5 7 0 -2.139037 1.986197 0.764130 6 7 0 1.556389 -1.068330 0.257607 7 7 0 -1.855448 2.696739 -0.349185 8 7 0 -3.726648 3.486159 0.631573 9 7 0 8.613799 0.927582 -1.746028 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582434 0.305175 12 6 0 -1.382060 0.793754 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536150 -0.888741 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934346 -0.803635 0.467654 17 6 0 -3.417773 -0.208019 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158683 20 6 0 -4.752315 -0.367961 -2.134248 21 6 0 -3.261191 2.458881 1.325369 22 6 0 2.411947 -1.233504 2.402316 23 6 0 -5.660321 -0.748646 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584686 -0.383268 26 6 0 5.139641 -0.644968 1.221762 27 6 0 3.983045 -0.109390 -0.833013 28 6 0 6.342569 -0.258802 0.652481 29 6 0 5.180586 0.277935 -1.414148 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605740 0.603603 -1.263666 32 1 0 -1.530980 -2.008817 1.069283 33 1 0 -0.331584 1.063813 1.198876 34 1 0 -1.765731 0.383482 2.000957 35 1 0 -0.133830 -2.135163 -1.652075 36 1 0 -1.794021 -2.674805 -1.327216 37 1 0 -0.424420 -3.511158 -0.570254 38 1 0 -0.985533 1.225426 -1.277876 39 1 0 -2.686375 0.083497 -2.517740 40 1 0 -5.988707 -1.269862 0.918418 41 1 0 -5.088743 -0.202500 -3.151996 42 1 0 -3.687319 2.036009 2.224065 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900769 4.328127 -1.165681 45 1 0 5.137253 -1.017273 2.241183 46 1 0 3.057613 -0.056108 -1.396346 47 1 0 7.264181 -0.319501 1.222278 48 1 0 5.204264 0.637648 -2.437869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545609 4.266737 6.301771 0.000000 5 N 4.998345 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821087 7 N 5.869762 4.596699 6.344597 2.787308 1.350838 8 N 7.094585 4.644637 5.845487 4.734548 2.188142 9 N 9.345221 12.817359 15.677277 9.421955 11.092566 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834844 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255236 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040190 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603946 25 C 7.016560 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453843 7.753167 27 C 4.966851 8.027629 10.984761 4.782901 6.665001 28 C 6.077123 9.994903 13.481797 7.370042 8.774402 29 C 6.285555 9.388566 12.192013 5.954227 7.825595 30 C 6.759503 10.295005 13.392455 7.158047 8.809015 31 C 8.184047 11.681370 14.639030 8.382279 10.049090 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931706 2.533496 5.181169 36 H 4.822400 3.917745 5.456414 3.125726 5.120323 37 H 3.893457 4.631579 7.088360 3.855031 5.911126 38 H 5.145130 4.566479 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093391 5.749183 4.832937 2.128630 43 H 2.449392 6.824946 11.106639 6.073493 6.613413 44 H 7.958234 6.126446 6.627516 4.578579 3.128744 45 H 4.435290 8.713692 12.651301 6.959302 8.009177 46 H 4.893372 7.393369 10.047598 3.846727 5.986972 47 H 6.780742 10.862270 14.484372 8.413381 9.692608 48 H 7.109460 9.856518 12.292797 6.111101 8.123759 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709165 12.825207 0.000000 10 C 3.191226 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571972 2.419622 3.596779 10.385339 1.549793 13 C 4.631444 3.311421 4.125868 11.733500 1.531781 14 C 3.005303 5.365021 6.865245 10.069488 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085073 2.544934 18 C 1.375826 5.982598 7.793724 6.859202 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360976 3.507293 22 C 2.314959 6.420921 7.943117 7.768012 4.753075 23 C 7.360827 5.196047 4.986840 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833120 4.039379 26 C 3.734772 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495879 8.632053 4.832472 5.530527 28 C 4.870193 8.771889 10.743105 3.509821 7.876743 29 C 4.212126 7.516019 9.685892 3.509862 6.824112 30 C 5.063493 8.598356 10.693819 2.592089 7.897772 31 C 6.457885 9.733015 11.845847 1.163537 9.214007 32 H 3.327940 4.925402 5.933574 10.930002 2.141519 33 H 2.999411 2.717554 4.209044 9.418646 2.165580 34 H 4.022873 3.298845 3.917526 11.048555 2.202772 35 H 2.764392 5.292331 7.051429 9.268778 2.819095 36 H 4.039515 5.460202 6.747546 11.021584 2.763157 37 H 3.252132 6.374535 7.830168 10.137763 3.497060 38 H 3.752385 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496013 4.751679 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005373 4.724257 41 H 7.518833 5.168708 5.456822 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973347 3.908267 43 H 3.358842 7.255800 8.682589 7.738165 5.766173 44 H 7.142392 2.102567 2.149676 12.020224 4.873404 45 H 4.093870 8.330772 10.071767 5.636194 7.082070 46 H 2.452311 5.728253 7.917469 5.653416 4.738594 47 H 5.836970 9.733182 11.646042 3.491064 8.862115 48 H 4.845921 7.644736 9.863908 3.491079 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763230 6.971323 5.365766 4.115780 28 C 7.344227 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035389 8.236762 6.632467 5.501298 30 C 7.522330 7.964604 9.362875 7.679862 6.298507 31 C 8.895492 9.287333 10.656648 8.982936 7.708701 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568328 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339652 6.867099 8.570007 6.883405 4.849155 46 H 4.546966 5.148514 6.111435 4.615942 3.709011 47 H 8.285558 8.718976 10.374759 8.627714 6.868255 48 H 7.027568 7.463036 8.476438 6.967866 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840401 4.147330 4.709929 22 C 6.648544 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602941 4.080653 7.279569 5.198219 4.728673 26 C 9.106651 9.076556 2.508199 10.473418 10.449418 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057126 3.777475 11.649527 11.440028 29 C 9.369790 8.619520 3.758545 10.646598 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572527 4.968491 36 H 3.362116 2.986568 5.339829 4.148935 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591099 7.109985 3.980713 5.090008 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605620 7.994937 5.958424 5.139998 45 H 9.245807 9.484216 2.740927 10.618047 10.833724 46 H 7.274667 6.488062 2.666037 8.525537 7.850907 47 H 11.234360 11.094290 4.655296 12.600711 12.476570 48 H 9.697090 8.688949 4.628185 10.915319 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229725 8.000339 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983332 3.768200 9.669931 1.403621 7.768676 28 C 10.003539 4.411548 12.148268 2.425143 10.004866 29 C 9.139206 4.951284 10.892461 2.426007 8.733169 30 C 10.088750 5.212542 12.075890 2.799651 9.809021 31 C 11.324105 6.617392 13.335236 4.228203 10.894896 32 H 4.797868 4.233764 4.857158 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631395 3.889952 34 H 2.645771 4.497636 5.139726 5.981863 4.132603 35 H 6.304824 4.871556 5.719308 4.864148 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697750 5.948898 5.370383 7.496884 38 H 3.671092 5.579697 5.075966 5.536587 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103265 40 H 4.637724 8.530784 2.164090 9.965474 5.932833 41 H 5.519936 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922610 4.803416 8.247896 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443431 44 H 3.135173 8.478637 5.778308 8.578915 1.081216 45 H 9.135438 2.738615 11.322612 2.164559 9.573075 46 H 7.325311 4.029017 8.748696 2.148149 7.001447 47 H 10.886390 5.076619 13.148527 3.409852 10.947180 48 H 9.441546 5.892846 11.027413 3.411071 8.806677 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731907 4.911314 6.825846 6.150571 7.008405 34 H 7.024885 6.428276 8.244722 7.741150 8.563312 35 H 6.187820 4.660824 7.125690 5.841462 6.979788 36 H 7.661149 6.340354 8.715525 7.574390 8.680367 37 H 6.510387 5.573761 7.606907 6.818026 7.743758 38 H 6.874905 5.163952 7.722065 6.239979 7.448564 39 H 8.704083 6.881619 9.575453 7.946371 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047909 10.426412 11.729340 42 H 9.279411 8.531292 10.408395 9.745109 10.622673 43 H 2.927560 4.311153 4.259440 5.312245 5.292624 44 H 9.750884 8.196897 10.477830 9.042903 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323282 3.300969 0.000000 34 H 9.926263 2.578026 1.778472 0.000000 35 H 8.219042 3.061663 4.289577 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520028 1.775663 37 H 9.049616 2.483865 4.905996 4.855765 1.774300 38 H 8.613759 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621277 3.491033 40 H 13.895336 4.521078 6.125989 4.662506 6.452578 41 H 12.859452 5.808585 6.569947 6.159441 5.525949 42 H 11.905849 4.726937 3.641034 2.544233 6.711961 43 H 6.626647 5.172323 4.590770 5.263125 5.934275 44 H 11.147574 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943526 7.047767 6.647666 46 H 4.597639 5.563056 4.413169 5.916042 3.817484 47 H 2.673705 8.957234 7.720735 9.090645 8.141812 48 H 2.673388 8.041605 6.637255 8.267322 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133987 4.672332 2.394605 0.000000 40 H 4.961061 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224836 4.234370 43 H 6.849192 5.674893 6.556672 8.261246 9.376091 44 H 7.091688 8.242646 3.647940 4.459923 6.724307 45 H 7.970160 6.712365 7.409587 9.223243 11.207163 46 H 5.513684 4.974370 4.243041 5.854094 9.416329 47 H 9.700433 8.515540 8.757588 10.637843 13.290393 48 H 7.821885 7.237586 6.324923 7.910477 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409183 4.166874 9.274830 0.000000 45 H 11.589704 9.337874 2.281223 10.236690 0.000000 46 H 8.334678 7.935895 4.777597 7.401151 4.298879 47 H 13.105064 11.246659 4.716158 11.429304 2.459446 48 H 10.351899 10.136532 6.332088 8.996091 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698319551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155734075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1657 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2282 1044. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001274 -0.000001736 -0.000001393 2 9 0.000000851 -0.000001215 0.000001069 3 9 -0.000000673 0.000000882 0.000002689 4 8 -0.000000547 0.000000767 0.000000571 5 7 0.000000235 -0.000000521 0.000002420 6 7 0.000000148 -0.000000177 -0.000001432 7 7 -0.000000108 0.000000207 0.000002645 8 7 0.000000256 -0.000000550 0.000004164 9 7 -0.000000846 0.000001213 -0.000003390 10 6 -0.000000058 0.000000026 0.000000592 11 6 0.000000149 -0.000000235 -0.000000636 12 6 0.000000519 -0.000000747 0.000001200 13 6 -0.000000222 0.000000258 0.000001146 14 6 -0.000000379 0.000000569 -0.000001264 15 6 0.000000460 -0.000000598 -0.000001112 16 6 0.000000220 -0.000000348 0.000001249 17 6 -0.000000791 0.000001112 0.000001531 18 6 0.000000526 -0.000000691 -0.000001870 19 6 0.000000104 -0.000000180 0.000001858 20 6 -0.000000982 0.000001340 0.000002011 21 6 0.000000616 -0.000000919 0.000003151 22 6 0.000001125 -0.000001570 -0.000001878 23 6 -0.000000530 0.000000672 0.000002230 24 6 0.000000279 -0.000000288 -0.000002195 25 6 -0.000000210 0.000000228 0.000003662 26 6 0.000000564 -0.000000759 -0.000002802 27 6 -0.000000393 0.000000567 -0.000001902 28 6 0.000000308 -0.000000384 -0.000003075 29 6 -0.000000681 0.000000969 -0.000002241 30 6 -0.000000331 0.000000492 -0.000002821 31 6 -0.000000501 0.000000935 -0.000003181 32 1 0.000000539 -0.000000736 -0.000000572 33 1 0.000000563 -0.000000804 0.000000883 34 1 0.000000949 -0.000001345 0.000001099 35 1 -0.000000745 0.000001068 -0.000001309 36 1 -0.000000575 0.000000839 -0.000000887 37 1 -0.000000219 0.000000357 -0.000002084 38 1 -0.000000603 0.000000821 0.000001297 39 1 -0.000001180 0.000001614 0.000001342 40 1 0.000000459 -0.000000687 0.000001995 41 1 -0.000001471 0.000002006 0.000002270 42 1 0.000001048 -0.000001501 0.000003052 43 1 0.000001543 -0.000002111 -0.000002222 44 1 -0.000000585 0.000000733 0.000004224 45 1 0.000001074 -0.000001422 -0.000003053 46 1 -0.000000644 0.000000933 -0.000001446 47 1 0.000000598 -0.000000731 -0.000003584 48 1 -0.000001136 0.000001642 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 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= -5.91D-11 DEPred=-2.69D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.04182822D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.625891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632791 2.627173 2 9 0 -3.562662 -1.018513 1.751300 3 9 0 -6.953586 -0.906303 -1.481004 4 8 0 -0.769908 0.275811 -1.203407 5 7 0 -2.139051 1.986197 0.764146 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855461 2.696748 -0.349163 8 7 0 -3.726674 3.486147 0.631587 9 7 0 8.613810 0.927542 -1.746044 10 6 0 -1.497874 -0.216071 -0.101651 11 6 0 -0.873039 -1.582426 0.305175 12 6 0 -1.382070 0.793756 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536137 -0.888745 15 6 0 0.489375 -1.405799 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974182 0.158671 20 6 0 -4.752309 -0.367954 -2.134255 21 6 0 -3.261213 2.458869 1.325380 22 6 0 2.411948 -1.233486 2.402317 23 6 0 -5.660316 -0.748650 -1.156149 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836348 3.584687 -0.383247 26 6 0 5.139642 -0.644945 1.221767 27 6 0 3.983055 -0.109421 -0.833026 28 6 0 6.342572 -0.258789 0.652484 29 6 0 5.180598 0.277894 -1.414165 30 6 0 6.368006 0.206164 -0.671381 31 6 0 7.605751 0.603573 -1.263679 32 1 0 -1.530975 -2.008814 1.069281 33 1 0 -0.331595 1.063819 1.198892 34 1 0 -1.765741 0.383477 2.000965 35 1 0 -0.133827 -2.135143 -1.652078 36 1 0 -1.794015 -2.674794 -1.327220 37 1 0 -0.424409 -3.511144 -0.570263 38 1 0 -0.985535 1.225443 -1.277860 39 1 0 -2.686369 0.083516 -2.517737 40 1 0 -5.988707 -1.269881 0.918401 41 1 0 -5.088734 -0.202488 -3.152003 42 1 0 -3.687343 2.035987 2.224070 43 1 0 3.095248 -1.209120 3.239875 44 1 0 -2.900789 4.328132 -1.165657 45 1 0 5.137251 -1.017223 2.241198 46 1 0 3.057626 -0.056156 -1.396365 47 1 0 7.264181 -0.319470 1.222286 48 1 0 5.204280 0.637581 -2.437895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998333 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821100 7 N 5.869748 4.596699 6.344597 2.787309 1.350838 8 N 7.094574 4.644633 5.845478 4.734546 2.188142 9 N 9.345223 12.817372 15.677278 9.421963 11.092603 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593723 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298677 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884013 3.516314 5.730077 4.167386 1.340765 22 C 1.712524 6.013817 10.143987 5.040182 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603964 25 C 7.016547 5.125746 6.190775 3.986414 2.087559 26 C 4.702747 8.726400 12.394331 6.453840 7.753174 27 C 4.966852 8.027642 10.984763 4.782912 6.665040 28 C 6.077124 9.994910 13.481797 7.370041 8.774415 29 C 6.285557 9.388580 12.192014 5.954238 7.825638 30 C 6.759504 10.295017 13.392456 7.158052 8.809045 31 C 8.184048 11.681382 14.639031 8.382286 10.049124 32 H 2.797427 2.360846 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058590 35 H 4.400754 4.958503 6.931697 2.533496 5.181169 36 H 4.822404 3.917737 5.456407 3.125731 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145118 4.566479 6.340602 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331794 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780830 3.093385 5.749173 4.832934 2.128630 43 H 2.449392 6.824950 11.106641 6.073484 6.613409 44 H 7.958222 6.126445 6.627511 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959294 8.009169 46 H 4.893373 7.393385 10.047601 3.846746 5.987025 47 H 6.780742 10.862276 14.484372 8.413378 9.692614 48 H 7.109461 9.856534 12.292799 6.111118 8.123813 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709202 12.825254 0.000000 10 C 3.191231 2.945105 4.383104 10.308155 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311421 4.125861 11.733507 1.531781 14 C 3.005299 5.365022 6.865240 10.069476 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858991 2.570162 17 C 5.440811 3.592125 4.418172 12.085076 2.544934 18 C 1.375826 5.982604 7.793735 6.859203 4.382413 19 C 6.832239 5.042155 4.744880 14.146701 3.860733 20 C 6.783158 4.579375 4.853442 13.434365 3.840038 21 C 6.065523 2.199277 1.324123 12.361019 3.507290 22 C 2.314959 6.420916 7.943116 7.768014 4.753073 23 C 7.360828 5.196048 4.986830 14.384306 4.326838 24 C 2.448988 6.709398 8.678430 5.391740 5.484827 25 C 6.430972 1.323532 1.353616 11.833164 4.039377 26 C 3.734773 7.909880 9.799275 4.832232 6.781740 27 C 2.828015 6.495919 8.632098 4.832472 5.530540 28 C 4.870194 8.771900 10.743123 3.509821 7.876747 29 C 4.212124 7.516063 9.685942 3.509862 6.824126 30 C 5.063493 8.598385 10.693856 2.592089 7.897781 31 C 6.457885 9.733049 11.845890 1.163537 9.214017 32 H 3.327939 4.925402 5.933571 10.930001 2.141519 33 H 2.999427 2.717553 4.209045 9.418679 2.165580 34 H 4.022885 3.298845 3.917526 11.048583 2.202772 35 H 2.764388 5.292332 7.051424 9.268767 2.819094 36 H 4.039511 5.460204 6.747539 11.021573 2.763157 37 H 3.252123 6.374536 7.830164 10.137741 3.497060 38 H 3.752391 1.945247 4.033684 9.615372 1.929747 39 H 5.199068 3.496013 4.751670 11.357903 2.709197 40 H 7.576662 5.867247 5.274358 15.005381 4.724256 41 H 7.518831 5.168707 5.456811 13.820760 4.711593 42 H 6.403164 3.227062 2.154185 12.973390 3.908263 43 H 3.358842 7.255792 8.682587 7.738168 5.766170 44 H 7.142402 2.102567 2.149676 12.020269 4.873403 45 H 4.093872 8.330761 10.071760 5.636194 7.082067 46 H 2.452308 5.728309 7.917526 5.653417 4.738612 47 H 5.836971 9.733185 11.646052 3.491064 8.862117 48 H 4.845918 7.644796 9.863973 3.491079 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527757 6.982615 5.318030 3.578032 25 C 5.570238 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763262 6.971331 5.365749 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562274 7.035423 8.236771 6.632449 5.501297 30 C 7.522330 7.964628 9.362881 7.679852 6.298507 31 C 8.895492 9.287359 10.656655 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049967 3.426967 5.636350 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798539 7.183223 6.978360 45 H 6.339656 6.867094 8.570006 6.883415 4.849157 46 H 4.546963 5.148557 6.111447 4.615916 3.709009 47 H 8.285560 8.718982 10.374760 8.627716 6.868256 48 H 7.027565 7.463078 8.476449 6.967842 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090422 6.840413 4.147324 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085560 25 C 4.602938 4.080648 7.279577 5.198216 4.728667 26 C 9.106654 9.076555 2.508200 10.473421 10.449416 27 C 8.053504 7.460824 2.478564 9.350575 8.835531 28 C 10.293011 10.057125 3.777476 11.649531 11.440026 29 C 9.369799 8.619523 3.758545 10.646605 9.979894 30 C 10.414199 9.856198 4.267154 11.731569 11.230806 31 C 11.753789 11.065044 5.695680 13.054224 12.426721 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909151 4.161201 4.713777 4.189098 5.155994 35 H 4.550833 3.809533 4.075210 5.572519 4.968483 36 H 3.362109 2.986568 5.339827 4.148927 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572830 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591091 7.109998 3.980704 5.089998 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994945 5.958422 5.139993 45 H 9.245808 9.484214 2.740927 10.618048 10.833722 46 H 7.274679 6.488068 2.666037 8.525545 7.850909 47 H 11.234363 11.094288 4.655296 12.600713 12.476568 48 H 9.697101 8.688955 4.628185 10.915327 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860335 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229721 8.000357 0.000000 26 C 8.956493 3.029916 11.059129 1.403617 9.169639 27 C 7.983373 3.768202 9.669934 1.403621 7.768719 28 C 10.003557 4.411548 12.148269 2.425143 10.004880 29 C 9.139253 4.951285 10.892464 2.426007 8.733218 30 C 10.088785 5.212543 12.075893 2.799651 9.809055 31 C 11.324145 6.617393 13.335238 4.228203 10.894936 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775298 6.101354 4.631415 3.889952 34 H 2.645771 4.497637 5.139727 5.981879 4.132604 35 H 6.304820 4.871559 5.719299 4.864144 6.452132 36 H 5.961833 5.803184 4.322913 6.375280 6.415500 37 H 6.876189 4.697753 5.948895 5.370372 7.496882 38 H 3.671091 5.579689 5.075966 5.536592 3.129197 39 H 4.554371 7.206544 3.375023 7.309997 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519928 9.390083 2.146725 9.746121 5.204031 42 H 1.080769 6.922614 4.803406 8.247918 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778304 8.578932 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573065 46 H 7.325365 4.029019 8.748700 2.148149 7.001505 47 H 10.886401 5.076619 13.148527 3.409852 10.947185 48 H 9.441604 5.892848 11.027418 3.411071 8.806742 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911353 6.825860 6.150612 7.008434 34 H 7.024893 6.428306 8.244735 7.741182 8.563335 35 H 6.187824 4.660806 7.125690 5.841444 6.979779 36 H 7.661151 6.340340 8.715524 7.574375 8.680359 37 H 6.510386 5.573733 7.606901 6.817996 7.743739 38 H 6.874903 5.163974 7.722068 6.240002 7.448577 39 H 8.704080 6.881620 9.575451 7.946372 9.241525 40 H 11.150010 10.190692 12.375518 11.514766 12.545695 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279422 8.531332 10.408414 9.745154 10.622708 43 H 2.927559 4.311156 4.259441 5.312248 5.292627 44 H 9.750888 8.196940 10.477844 9.042954 10.156056 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323313 3.300968 0.000000 34 H 9.926288 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727718 0.000000 36 H 9.955266 2.501187 4.743116 4.520027 1.775663 37 H 9.049595 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621278 3.491029 40 H 13.895344 4.521079 6.125989 4.662508 6.452570 41 H 12.859449 5.808588 6.569946 6.159441 5.525941 42 H 11.905888 4.726931 3.641036 2.544233 6.711955 43 H 6.626650 5.172324 4.590765 5.263125 5.934278 44 H 11.147615 6.857713 4.779915 5.184219 7.047454 45 H 4.583081 6.842652 5.943520 7.047764 6.647677 46 H 4.597639 5.563052 4.413222 5.916080 3.817454 47 H 2.673705 8.957236 7.720742 9.090653 8.141816 48 H 2.673388 8.041602 6.637305 8.267360 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195790 7.016103 4.496695 5.224829 4.234361 43 H 6.849194 5.674896 6.556663 8.261241 9.376096 44 H 7.091687 8.242645 3.647940 4.459918 6.724305 45 H 7.970170 6.712378 7.409577 9.223239 11.207166 46 H 5.513662 4.974329 4.243076 5.854098 9.416337 47 H 9.700435 8.515540 8.757585 10.637839 13.290397 48 H 7.821864 7.237548 6.324956 7.910481 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589701 9.337872 2.281218 10.236678 0.000000 46 H 8.334678 7.935945 4.777600 7.401210 4.298879 47 H 13.105060 11.246672 4.716158 11.429309 2.459445 48 H 10.351898 10.136588 6.332092 8.996160 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695741149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153155456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 -0.000001770 -0.000001497 2 9 0.000000818 -0.000001198 0.000001005 3 9 -0.000000657 0.000000881 0.000002710 4 8 -0.000000623 0.000000742 0.000000490 5 7 0.000000454 -0.000000635 0.000002241 6 7 0.000000197 -0.000000150 -0.000001371 7 7 -0.000000234 0.000000172 0.000002628 8 7 0.000000257 -0.000000368 0.000003938 9 7 -0.000000855 0.000001224 -0.000003389 10 6 0.000000075 -0.000000011 0.000000670 11 6 0.000000178 -0.000000141 -0.000000570 12 6 0.000000507 -0.000000683 0.000001193 13 6 -0.000000138 0.000000302 0.000001061 14 6 -0.000000363 0.000000499 -0.000001297 15 6 0.000000441 -0.000000612 -0.000001027 16 6 0.000000193 -0.000000413 0.000001521 17 6 -0.000000890 0.000001116 0.000001418 18 6 0.000000446 -0.000000726 -0.000001890 19 6 0.000000102 -0.000000173 0.000001878 20 6 -0.000001010 0.000001318 0.000002048 21 6 0.000000640 -0.000000884 0.000003202 22 6 0.000001217 -0.000001549 -0.000001905 23 6 -0.000000510 0.000000729 0.000002078 24 6 0.000000288 -0.000000300 -0.000002178 25 6 -0.000000254 0.000000171 0.000003895 26 6 0.000000588 -0.000000773 -0.000002828 27 6 -0.000000406 0.000000604 -0.000001931 28 6 0.000000281 -0.000000452 -0.000002949 29 6 -0.000000770 0.000000975 -0.000002248 30 6 -0.000000381 0.000000492 -0.000002825 31 6 -0.000000404 0.000000970 -0.000003223 32 1 0.000000537 -0.000000738 -0.000000578 33 1 0.000000542 -0.000000793 0.000000893 34 1 0.000000916 -0.000001375 0.000001098 35 1 -0.000000738 0.000001080 -0.000001311 36 1 -0.000000591 0.000000838 -0.000000895 37 1 -0.000000224 0.000000361 -0.000002078 38 1 -0.000000600 0.000000834 0.000001313 39 1 -0.000001136 0.000001608 0.000001357 40 1 0.000000450 -0.000000684 0.000002011 41 1 -0.000001463 0.000001997 0.000002290 42 1 0.000000991 -0.000001518 0.000003147 43 1 0.000001562 -0.000002102 -0.000002227 44 1 -0.000000574 0.000000694 0.000004240 45 1 0.000001069 -0.000001452 -0.000003056 46 1 -0.000000624 0.000000955 -0.000001434 47 1 0.000000615 -0.000000745 -0.000003599 48 1 -0.000001129 0.000001681 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001464 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 0.000000040 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= 4.64D-11 DEPred=-3.63D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.46632544D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 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2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 0.00000 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0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.278098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632844 2.627167 2 9 0 -3.562653 -1.018482 1.751317 3 9 0 -6.953603 -0.906284 -1.480960 4 8 0 -0.769913 0.275768 -1.203437 5 7 0 -2.139016 1.986197 0.764106 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696726 -0.349218 8 7 0 -3.726612 3.486176 0.631553 9 7 0 8.613783 0.927638 -1.746005 10 6 0 -1.497872 -0.216091 -0.101665 11 6 0 -0.873047 -1.582445 0.305175 12 6 0 -1.382047 0.793752 1.068232 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536170 -0.888734 15 6 0 0.489369 -1.405823 0.914326 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417781 -0.208035 -1.772167 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974156 0.158701 20 6 0 -4.752326 -0.367971 -2.134239 21 6 0 -3.261159 2.458900 1.325353 22 6 0 2.411946 -1.233530 2.402314 23 6 0 -5.660328 -0.748641 -1.156119 24 6 0 3.943133 -0.572107 0.491548 25 6 0 -2.836302 3.584684 -0.383297 26 6 0 5.139639 -0.645003 1.221753 27 6 0 3.983030 -0.109342 -0.832993 28 6 0 6.342565 -0.258823 0.652478 29 6 0 5.180570 0.277997 -1.414123 30 6 0 6.367986 0.206212 -0.671358 31 6 0 7.605727 0.603647 -1.263647 32 1 0 -1.530986 -2.008820 1.069286 33 1 0 -0.331568 1.063804 1.198851 34 1 0 -1.765716 0.383489 2.000943 35 1 0 -0.133834 -2.135192 -1.652070 36 1 0 -1.794029 -2.674821 -1.327211 37 1 0 -0.424435 -3.511178 -0.570240 38 1 0 -0.985530 1.225402 -1.277900 39 1 0 -2.686384 0.083469 -2.517745 40 1 0 -5.988708 -1.269835 0.918443 41 1 0 -5.088758 -0.202519 -3.151987 42 1 0 -3.687282 2.036041 2.224058 43 1 0 3.095248 -1.209172 3.239870 44 1 0 -2.900742 4.328118 -1.165717 45 1 0 5.137257 -1.017348 2.241160 46 1 0 3.057595 -0.056034 -1.396317 47 1 0 7.264181 -0.319549 1.222265 48 1 0 5.204242 0.637747 -2.437831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545625 4.266738 6.301769 0.000000 5 N 4.998363 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821068 7 N 5.869782 4.596697 6.344595 2.787307 1.350838 8 N 7.094601 4.644642 5.845502 4.734552 2.188142 9 N 9.345220 12.817341 15.677277 9.421945 11.092515 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373432 2.395726 3.814250 12 C 3.593751 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110104 6.391099 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983029 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944616 4.298684 5.638694 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884037 3.516323 5.730096 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040203 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603920 25 C 7.016579 5.125749 6.190785 3.986417 2.087559 26 C 4.702746 8.726386 12.394331 6.453849 7.753160 27 C 4.966850 8.027610 10.984759 4.782887 6.664943 28 C 6.077122 9.994892 13.481798 7.370044 8.774384 29 C 6.285554 9.388547 12.192012 5.954211 7.825534 30 C 6.759501 10.294990 13.392454 7.158040 8.808972 31 C 8.184046 11.681353 14.639030 8.382271 10.049042 32 H 2.797422 2.360848 6.092956 3.311170 4.052530 33 H 3.241545 3.883432 7.410397 2.565957 2.075255 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400740 4.958516 6.931720 2.533495 5.181169 36 H 4.822394 3.917757 5.456424 3.125718 5.120324 37 H 3.893441 4.631584 7.088365 3.855030 5.911126 38 H 5.145148 4.566479 6.340601 0.976647 2.465589 39 H 6.427002 4.495224 4.501521 2.331791 3.832824 40 H 6.972940 2.577324 2.611575 5.841839 5.044372 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093400 5.749199 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073507 6.613419 44 H 7.958254 6.126447 6.627520 4.578581 3.128744 45 H 4.435289 8.713689 12.651301 6.959314 8.009190 46 H 4.893370 7.393347 10.047596 3.846701 5.986895 47 H 6.780742 10.862262 14.484374 8.413388 9.692600 48 H 7.109459 9.856495 12.292796 6.111078 8.123679 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709114 12.825141 0.000000 10 C 3.191218 2.945104 4.383112 10.308129 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556550 12 C 3.571954 2.419622 3.596780 10.385300 1.549793 13 C 4.631440 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069506 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152306 4.297955 12.858971 2.570163 17 C 5.440810 3.592124 4.418194 12.085072 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042151 4.744899 14.146686 3.860733 20 C 6.783160 4.579374 4.853467 13.434366 3.840038 21 C 6.065492 2.199277 1.324123 12.360916 3.507298 22 C 2.314959 6.420931 7.943117 7.768010 4.753080 23 C 7.360826 5.196045 4.986853 14.384301 4.326838 24 C 2.448989 6.709360 8.678379 5.391739 5.484814 25 C 6.430944 1.323532 1.353616 11.833060 4.039381 26 C 3.734770 7.909875 9.799255 4.832232 6.781737 27 C 2.828020 6.495821 8.631989 4.832472 5.530508 28 C 4.870192 8.771876 10.743081 3.509821 7.876739 29 C 4.212128 7.515955 9.685819 3.509862 6.824093 30 C 5.063493 8.598315 10.693767 2.592089 7.897759 31 C 6.457886 9.732968 11.845786 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999387 2.717556 4.209042 9.418600 2.165581 34 H 4.022855 3.298845 3.917526 11.048517 2.202771 35 H 2.764396 5.292330 7.051437 9.268795 2.819096 36 H 4.039519 5.460199 6.747557 11.021600 2.763156 37 H 3.252146 6.374534 7.830175 10.137795 3.497060 38 H 3.752379 1.945244 4.033688 9.615331 1.929747 39 H 5.199069 3.496013 4.751691 11.357904 2.709195 40 H 7.576656 5.867244 5.274374 15.005362 4.724257 41 H 7.518835 5.168707 5.456838 13.820769 4.711593 42 H 6.403133 3.227062 2.154185 12.973286 3.908273 43 H 3.358843 7.255813 8.682591 7.738161 5.766179 44 H 7.142377 2.102566 2.149676 12.020161 4.873406 45 H 4.093865 8.330792 10.071779 5.636195 7.082074 46 H 2.452317 5.728170 7.917384 5.653416 4.738567 47 H 5.836968 9.733181 11.646030 3.491064 8.862114 48 H 4.845924 7.644651 9.863813 3.491079 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162991 3.070265 1.395396 3.827717 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404077 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851568 5.829178 20 C 4.740727 4.792098 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527719 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680267 8.288282 6.583082 4.722115 27 C 5.200668 5.763184 6.971312 5.365791 4.115782 28 C 7.344226 7.807073 9.382638 7.655739 5.970267 29 C 6.562279 7.035341 8.236751 6.632492 5.501299 30 C 7.522331 7.964570 9.362868 7.679876 6.298507 31 C 8.895493 9.287296 10.656640 8.982953 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745429 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161764 5.049966 3.426967 5.636366 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007021 42 H 4.969453 2.862398 3.711564 6.238419 5.568324 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448451 4.798545 7.183228 6.978360 45 H 6.339647 6.867107 8.570009 6.883389 4.849151 46 H 4.546972 5.148452 6.111420 4.615981 3.709014 47 H 8.285556 8.718969 10.374759 8.627710 6.868253 48 H 7.027573 7.462976 8.476423 6.967901 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090440 6.840384 4.147340 4.709942 22 C 6.648541 7.243179 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880916 7.709735 1.467738 9.232384 9.085562 25 C 4.602945 4.080661 7.279558 5.198223 4.728681 26 C 9.106646 9.076560 2.508199 10.473414 10.449421 27 C 8.053482 7.460817 2.478564 9.350559 8.835529 28 C 10.293000 10.057129 3.777475 11.649523 11.440031 29 C 9.369776 8.619516 3.758545 10.646588 9.979892 30 C 10.414181 9.856196 4.267153 11.731556 11.230807 31 C 11.753770 11.065041 5.695680 13.054210 12.426722 32 H 2.755100 3.857029 4.315345 3.989170 4.830319 33 H 4.123340 4.468695 3.612833 5.446799 5.718616 34 H 2.909147 4.161199 4.713751 4.189095 5.155992 35 H 4.550849 3.809549 4.075212 5.572539 4.968503 36 H 3.362128 2.986568 5.339831 4.148948 3.837234 37 H 4.552752 4.616871 4.323533 5.521850 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591113 7.109966 3.980728 5.090024 43 H 7.567350 8.279030 2.219691 8.921954 9.548459 44 H 5.483709 4.605627 7.994928 5.958427 5.140005 45 H 9.245806 9.484221 2.740925 10.618044 10.833727 46 H 7.274651 6.488055 2.666037 8.525526 7.850904 47 H 11.234356 11.094294 4.655296 12.600708 12.476574 48 H 9.697074 8.688943 4.628185 10.915307 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860284 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229731 8.000314 0.000000 26 C 8.956470 3.029917 11.059128 1.403617 9.169628 27 C 7.983270 3.768198 9.669927 1.403621 7.768613 28 C 10.003514 4.411547 12.148268 2.425143 10.004848 29 C 9.139138 4.951281 10.892457 2.426007 8.733099 30 C 10.088701 5.212540 12.075888 2.799650 9.808974 31 C 11.324049 6.617390 13.335234 4.228202 10.894841 32 H 4.797874 4.233763 4.857154 5.688929 5.924621 33 H 3.247275 3.775306 6.101355 4.631367 3.889951 34 H 2.645771 4.497634 5.139724 5.981839 4.132603 35 H 6.304831 4.871551 5.719321 4.864154 6.452139 36 H 5.961851 5.803181 4.322929 6.375291 6.415506 37 H 6.876199 4.697745 5.948903 5.370399 7.496887 38 H 3.671094 5.579710 5.075965 5.536579 3.129199 39 H 4.554388 7.206555 3.375023 7.310002 4.103273 40 H 4.637733 8.530778 2.164090 9.965467 5.932836 41 H 5.519949 9.390090 2.146725 9.746127 5.204046 42 H 1.080769 6.922604 4.803432 8.247864 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443440 44 H 3.135173 8.478646 5.778312 8.578891 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573093 46 H 7.325232 4.029014 8.748690 2.148149 7.001361 47 H 10.886376 5.076620 13.148528 3.409852 10.947174 48 H 9.441460 5.892843 11.027409 3.411071 8.806582 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386297 33 H 5.731898 4.911255 6.825828 6.150512 7.008364 34 H 7.024875 6.428232 8.244704 7.741104 8.563278 35 H 6.187814 4.660851 7.125690 5.841489 6.979802 36 H 7.661145 6.340375 8.715526 7.574413 8.680380 37 H 6.510386 5.573803 7.606914 6.818069 7.743784 38 H 6.874909 5.163921 7.722064 6.239945 7.448546 39 H 8.704089 6.881617 9.575459 7.946369 9.241527 40 H 11.150001 10.190674 12.375507 11.514747 12.545679 41 H 11.133081 9.363960 12.047916 10.426416 11.729346 42 H 9.279394 8.531232 10.408367 9.745043 10.622623 43 H 2.927561 4.311148 4.259439 5.312239 5.292620 44 H 9.750881 8.196834 10.477815 9.042831 10.155975 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323238 3.300972 0.000000 34 H 9.926226 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743112 4.520030 1.775664 37 H 9.049646 2.483864 4.905993 4.855764 1.774300 38 H 8.613737 4.033237 2.566725 3.473949 3.486973 39 H 10.381276 4.310384 4.507694 4.621276 3.491040 40 H 13.895326 4.521076 6.125988 4.662504 6.452590 41 H 12.859458 5.808580 6.569948 6.159440 5.525961 42 H 11.905792 4.726945 3.641031 2.544233 6.711970 43 H 6.626642 5.172323 4.590779 5.263125 5.934270 44 H 11.147518 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842644 5.943538 7.047771 6.647647 46 H 4.597639 5.563061 4.413090 5.915986 3.817529 47 H 2.673705 8.957233 7.720727 9.090635 8.141805 48 H 2.673388 8.041610 6.637181 8.267266 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133980 4.672331 2.394605 0.000000 40 H 4.961076 6.180690 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501090 4.303193 42 H 6.195816 7.016118 4.496700 5.224848 4.234384 43 H 6.849189 5.674887 6.556687 8.261254 9.376085 44 H 7.091689 8.242649 3.647941 4.459930 6.724309 45 H 7.970146 6.712345 7.409604 9.223250 11.207159 46 H 5.513718 4.974430 4.242989 5.854089 9.416316 47 H 9.700429 8.515538 8.757593 10.637850 13.290388 48 H 7.821917 7.237644 6.324876 7.910473 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989753 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409191 4.166874 9.274841 0.000000 45 H 11.589709 9.337877 2.281231 10.236711 0.000000 46 H 8.334680 7.935821 4.777591 7.401064 4.298879 47 H 13.105070 11.246641 4.716159 11.429302 2.459447 48 H 10.351903 10.136450 6.332081 8.995992 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700849390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158264281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3147 2869. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2809 2622. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001334 -0.000001663 -0.000001216 2 9 0.000000895 -0.000001213 0.000001047 3 9 -0.000000706 0.000000893 0.000002663 4 8 -0.000000424 0.000000831 0.000000717 5 7 0.000000268 -0.000000400 0.000002454 6 7 0.000000059 -0.000000180 -0.000001405 7 7 -0.000000203 0.000000268 0.000002804 8 7 0.000000295 -0.000000542 0.000004243 9 7 -0.000000822 0.000001229 -0.000003383 10 6 -0.000000231 0.000000142 0.000000447 11 6 0.000000179 -0.000000378 -0.000000656 12 6 0.000000469 -0.000000833 0.000001215 13 6 -0.000000306 0.000000172 0.000001335 14 6 -0.000000403 0.000000697 -0.000001202 15 6 0.000000483 -0.000000628 -0.000001364 16 6 0.000000357 -0.000000284 0.000001085 17 6 -0.000000729 0.000001111 0.000001583 18 6 0.000000704 -0.000000622 -0.000001782 19 6 0.000000044 -0.000000184 0.000001819 20 6 -0.000000935 0.000001373 0.000001950 21 6 0.000000524 -0.000001008 0.000003125 22 6 0.000001062 -0.000001600 -0.000002010 23 6 -0.000000559 0.000000597 0.000002364 24 6 0.000000132 -0.000000291 -0.000002237 25 6 -0.000000090 0.000000203 0.000003371 26 6 0.000000491 -0.000000751 -0.000002809 27 6 -0.000000351 0.000000487 -0.000001751 28 6 0.000000397 -0.000000291 -0.000003261 29 6 -0.000000629 0.000000992 -0.000002266 30 6 -0.000000341 0.000000457 -0.000002702 31 6 -0.000000540 0.000000888 -0.000003185 32 1 0.000000507 -0.000000733 -0.000000564 33 1 0.000000595 -0.000000845 0.000000861 34 1 0.000001000 -0.000001309 0.000001133 35 1 -0.000000749 0.000001052 -0.000001320 36 1 -0.000000581 0.000000838 -0.000000891 37 1 -0.000000204 0.000000334 -0.000002090 38 1 -0.000000607 0.000000772 0.000001267 39 1 -0.000001232 0.000001615 0.000001309 40 1 0.000000461 -0.000000684 0.000001988 41 1 -0.000001462 0.000002009 0.000002281 42 1 0.000001081 -0.000001555 0.000003070 43 1 0.000001490 -0.000002137 -0.000002208 44 1 -0.000000613 0.000000760 0.000004247 45 1 0.000001101 -0.000001406 -0.000003061 46 1 -0.000000664 0.000000926 -0.000001458 47 1 0.000000576 -0.000000726 -0.000003594 48 1 -0.000001122 0.000001619 -0.000001962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000052 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= -1.64D-11 DEPred=-2.28D-11 R= 7.19D-01 Trust test= 7.19D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.10823501D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.030644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632780 2.627175 2 9 0 -3.562663 -1.018516 1.751298 3 9 0 -6.953582 -0.906307 -1.481012 4 8 0 -0.769907 0.275818 -1.203402 5 7 0 -2.139057 1.986198 0.764153 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855465 2.696752 -0.349154 8 7 0 -3.726686 3.486140 0.631590 9 7 0 8.613816 0.927525 -1.746051 10 6 0 -1.497875 -0.216067 -0.101648 11 6 0 -0.873038 -1.582422 0.305176 12 6 0 -1.382074 0.793758 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802254 -2.536130 -0.888746 15 6 0 0.489377 -1.405794 0.914327 16 6 0 -3.934346 -0.803643 0.467645 17 6 0 -3.417766 -0.208005 -1.772169 18 6 0 2.655994 -0.964092 1.077920 19 6 0 -5.274480 -0.974186 0.158666 20 6 0 -4.752305 -0.367952 -2.134257 21 6 0 -3.261224 2.458863 1.325382 22 6 0 2.411949 -1.233477 2.402318 23 6 0 -5.660313 -0.748653 -1.156154 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836357 3.584686 -0.383240 26 6 0 5.139644 -0.644940 1.221768 27 6 0 3.983059 -0.109430 -0.833030 28 6 0 6.342574 -0.258788 0.652483 29 6 0 5.180602 0.277880 -1.414170 30 6 0 6.368009 0.206156 -0.671385 31 6 0 7.605755 0.603559 -1.263684 32 1 0 -1.530973 -2.008812 1.069281 33 1 0 -0.331600 1.063823 1.198899 34 1 0 -1.765745 0.383476 2.000970 35 1 0 -0.133826 -2.135135 -1.652080 36 1 0 -1.794013 -2.674789 -1.327220 37 1 0 -0.424404 -3.511138 -0.570266 38 1 0 -0.985535 1.225450 -1.277853 39 1 0 -2.686367 0.083522 -2.517736 40 1 0 -5.988706 -1.269888 0.918395 41 1 0 -5.088729 -0.202485 -3.152006 42 1 0 -3.687356 2.035977 2.224070 43 1 0 3.095248 -1.209109 3.239877 44 1 0 -2.900798 4.328133 -1.165648 45 1 0 5.137252 -1.017211 2.241202 46 1 0 3.057630 -0.056168 -1.396370 47 1 0 7.264183 -0.319466 1.222287 48 1 0 5.204285 0.637561 -2.437903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545595 4.266736 6.301772 0.000000 5 N 4.998327 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058259 4.821106 7 N 5.869742 4.596699 6.344599 2.787310 1.350838 8 N 7.094569 4.644629 5.845471 4.734544 2.188142 9 N 9.345223 12.817377 15.677279 9.421966 11.092619 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391083 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983017 4.293813 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638721 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884008 3.516310 5.730072 4.167384 1.340765 22 C 1.712524 6.013819 10.143987 5.040178 5.810469 23 C 7.505984 3.595308 1.342733 4.996784 4.854506 24 C 3.975730 7.623874 11.078870 5.079831 6.603972 25 C 7.016541 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753179 27 C 4.966852 8.027646 10.984763 4.782915 6.665054 28 C 6.077124 9.994914 13.481797 7.370041 8.774423 29 C 6.285557 9.388585 12.192014 5.954241 7.825654 30 C 6.759504 10.295021 13.392456 7.158054 8.809058 31 C 8.184049 11.681387 14.639032 8.382289 10.049138 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241502 3.883433 7.410397 2.565952 2.075255 34 H 3.293372 2.292779 6.379765 3.357273 2.058591 35 H 4.400757 4.958501 6.931692 2.533497 5.181169 36 H 4.822406 3.917734 5.456403 3.125733 5.120322 37 H 3.893471 4.631575 7.088354 3.855031 5.911125 38 H 5.145112 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780826 3.093378 5.749165 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073480 6.613406 44 H 7.958215 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009170 46 H 4.893373 7.393390 10.047601 3.846751 5.987042 47 H 6.780743 10.862279 14.484372 8.413378 9.692620 48 H 7.109462 9.856540 12.292799 6.111123 8.123833 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709217 12.825275 0.000000 10 C 3.191233 2.945106 4.383101 10.308159 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385379 1.549793 13 C 4.631447 3.311422 4.125856 11.733510 1.531781 14 C 3.005296 5.365023 6.865236 10.069472 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152309 4.297934 12.858995 2.570162 17 C 5.440810 3.592126 4.418166 12.085077 2.544934 18 C 1.375826 5.982607 7.793740 6.859203 4.382414 19 C 6.832240 5.042156 4.744874 14.146704 3.860733 20 C 6.783158 4.579376 4.853435 13.434365 3.840038 21 C 6.065529 2.199277 1.324123 12.361039 3.507288 22 C 2.314959 6.420913 7.943117 7.768015 4.753071 23 C 7.360828 5.196050 4.986824 14.384308 4.326838 24 C 2.448988 6.709404 8.678440 5.391740 5.484829 25 C 6.430977 1.323532 1.353617 11.833183 4.039376 26 C 3.734773 7.909883 9.799282 4.832232 6.781741 27 C 2.828014 6.495934 8.632114 4.832473 5.530544 28 C 4.870194 8.771907 10.743134 3.509821 7.876749 29 C 4.212124 7.516079 9.685962 3.509863 6.824130 30 C 5.063493 8.598397 10.693873 2.592089 7.897785 31 C 6.457885 9.733063 11.845909 1.163537 9.214022 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999434 2.717552 4.209046 9.418693 2.165580 34 H 4.022891 3.298845 3.917527 11.048594 2.202772 35 H 2.764387 5.292333 7.051420 9.268762 2.819093 36 H 4.039510 5.460206 6.747534 11.021569 2.763158 37 H 3.252119 6.374537 7.830161 10.137732 3.497060 38 H 3.752393 1.945248 4.033683 9.615379 1.929747 39 H 5.199068 3.496014 4.751666 11.357903 2.709197 40 H 7.576663 5.867248 5.274353 15.005384 4.724256 41 H 7.518830 5.168709 5.456804 13.820759 4.711593 42 H 6.403170 3.227062 2.154185 12.973410 3.908260 43 H 3.358842 7.255788 8.682587 7.738170 5.766168 44 H 7.142407 2.102567 2.149676 12.020289 4.873402 45 H 4.093873 8.330760 10.071763 5.636194 7.082067 46 H 2.452307 5.728328 7.917545 5.653417 4.738618 47 H 5.836971 9.733189 11.646062 3.491064 8.862118 48 H 4.845918 7.644816 9.863997 3.491080 7.148826 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829181 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527764 6.982616 5.318028 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680285 8.288285 6.583086 4.722118 27 C 5.200663 5.763274 6.971333 5.365743 4.115779 28 C 7.344228 7.807107 9.382644 7.655733 5.970269 29 C 6.562274 7.035435 8.236774 6.632443 5.501296 30 C 7.522330 7.964638 9.362883 7.679848 6.298507 31 C 8.895492 9.287370 10.656658 8.982920 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636347 6.479510 41 H 5.623912 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711539 6.238397 5.568331 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883417 4.849158 46 H 4.546962 5.148571 6.111450 4.615908 3.709008 47 H 8.285560 8.718987 10.374761 8.627715 6.868256 48 H 7.027564 7.463092 8.476453 6.967835 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439876 4.090417 6.840419 4.147318 4.709916 22 C 6.648546 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232395 9.085559 25 C 4.602936 4.080645 7.279581 5.198214 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293013 10.057125 3.777476 11.649532 11.440026 29 C 9.369803 8.619524 3.758545 10.646607 9.979894 30 C 10.414202 9.856199 4.267154 11.731571 11.230805 31 C 11.753793 11.065045 5.695681 13.054227 12.426721 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612865 5.446800 5.718614 34 H 2.909152 4.161202 4.713781 4.189100 5.155996 35 H 4.550830 3.809529 4.075210 5.572515 4.968478 36 H 3.362106 2.986567 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348055 4.591085 7.110004 3.980696 5.089991 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483703 4.605613 7.994948 5.958420 5.139990 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525548 7.850910 47 H 11.234365 11.094288 4.655296 12.600715 12.476567 48 H 9.697105 8.688956 4.628184 10.915330 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711879 8.835111 0.000000 24 C 7.860345 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229718 8.000365 0.000000 26 C 8.956501 3.029917 11.059129 1.403617 9.169644 27 C 7.983389 3.768202 9.669935 1.403621 7.768734 28 C 10.003568 4.411548 12.148269 2.425144 10.004889 29 C 9.139271 4.951286 10.892465 2.426007 8.733237 30 C 10.088801 5.212543 12.075893 2.799651 9.809070 31 C 11.324163 6.617394 13.335239 4.228204 10.894953 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247281 3.775296 6.101354 4.631423 3.889952 34 H 2.645771 4.497637 5.139729 5.981885 4.132604 35 H 6.304816 4.871560 5.719295 4.864142 6.452130 36 H 5.961828 5.803185 4.322909 6.375279 6.415498 37 H 6.876186 4.697754 5.948893 5.370367 7.496880 38 H 3.671090 5.579685 5.075967 5.536594 3.129196 39 H 4.554367 7.206541 3.375023 7.309997 4.103257 40 H 4.637713 8.530789 2.164090 9.965481 5.932829 41 H 5.519923 9.390081 2.146725 9.746119 5.204028 42 H 1.080769 6.922616 4.803399 8.247928 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778302 8.578940 1.081216 45 H 9.135437 2.738614 11.322613 2.164559 9.573066 46 H 7.325383 4.029019 8.748701 2.148149 7.001524 47 H 10.886410 5.076619 13.148527 3.409852 10.947192 48 H 9.441626 5.892849 11.027419 3.411071 8.806765 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731919 4.911368 6.825868 6.150627 7.008446 34 H 7.024897 6.428316 8.244741 7.741193 8.563345 35 H 6.187824 4.660801 7.125689 5.841438 6.979776 36 H 7.661150 6.340335 8.715523 7.574370 8.680356 37 H 6.510384 5.573723 7.606897 6.817986 7.743731 38 H 6.874903 5.163981 7.722069 6.240010 7.448583 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190694 12.375521 11.514769 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279431 8.531347 10.408426 9.745172 10.622724 43 H 2.927559 4.311156 4.259442 5.312249 5.292628 44 H 9.750893 8.196956 10.477852 9.042972 10.156071 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323327 3.300967 0.000000 34 H 9.926299 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955262 2.501187 4.743116 4.520026 1.775663 37 H 9.049587 2.483867 4.905998 4.855766 1.774300 38 H 8.613781 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310393 4.507692 4.621279 3.491026 40 H 13.895347 4.521079 6.125989 4.662509 6.452566 41 H 12.859448 5.808589 6.569946 6.159443 5.525936 42 H 11.905907 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263123 5.934280 44 H 11.147633 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943520 7.047765 6.647681 46 H 4.597639 5.563052 4.413239 5.916093 3.817445 47 H 2.673705 8.957236 7.720748 9.090658 8.141816 48 H 2.673388 8.041601 6.637322 8.267373 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133992 4.672333 2.394606 0.000000 40 H 4.961047 6.180677 6.006825 4.954207 0.000000 41 H 4.505251 6.274431 4.731559 2.501089 4.303193 42 H 6.195783 7.016099 4.496694 5.224824 4.234353 43 H 6.849195 5.674899 6.556657 8.261239 9.376097 44 H 7.091686 8.242644 3.647940 4.459916 6.724304 45 H 7.970172 6.712379 7.409575 9.223237 11.207168 46 H 5.513656 4.974316 4.243086 5.854099 9.416340 47 H 9.700435 8.515537 8.757586 10.637838 13.290399 48 H 7.821858 7.237535 6.324967 7.910482 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432973 7.587237 0.000000 44 H 5.409174 4.166875 9.274819 0.000000 45 H 11.589700 9.337877 2.281218 10.236678 0.000000 46 H 8.334677 7.935962 4.777601 7.401230 4.298879 47 H 13.105058 11.246683 4.716158 11.429315 2.459445 48 H 10.351897 10.136609 6.332093 8.996184 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695710056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153124126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3283 2866. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001182 -0.000001798 -0.000001578 2 9 0.000000776 -0.000001190 0.000000954 3 9 -0.000000662 0.000000868 0.000002715 4 8 -0.000000696 0.000000715 0.000000441 5 7 0.000000477 -0.000000685 0.000002201 6 7 0.000000257 -0.000000140 -0.000001381 7 7 -0.000000195 0.000000064 0.000002544 8 7 0.000000262 -0.000000395 0.000003809 9 7 -0.000000802 0.000001245 -0.000003422 10 6 0.000000146 -0.000000071 0.000000704 11 6 0.000000146 -0.000000063 -0.000000522 12 6 0.000000507 -0.000000598 0.000001160 13 6 -0.000000119 0.000000339 0.000000968 14 6 -0.000000360 0.000000408 -0.000001325 15 6 0.000000422 -0.000000610 -0.000000911 16 6 0.000000153 -0.000000458 0.000001649 17 6 -0.000000891 0.000001114 0.000001424 18 6 0.000000322 -0.000000764 -0.000001899 19 6 0.000000178 -0.000000170 0.000001928 20 6 -0.000001043 0.000001304 0.000002064 21 6 0.000000699 -0.000000835 0.000003234 22 6 0.000001267 -0.000001541 -0.000001870 23 6 -0.000000482 0.000000778 0.000001994 24 6 0.000000340 -0.000000301 -0.000002158 25 6 -0.000000367 0.000000259 0.000004139 26 6 0.000000700 -0.000000771 -0.000002823 27 6 -0.000000390 0.000000678 -0.000002071 28 6 0.000000253 -0.000000459 -0.000002977 29 6 -0.000000688 0.000000957 -0.000002171 30 6 -0.000000285 0.000000525 -0.000002928 31 6 -0.000000673 0.000000903 -0.000003083 32 1 0.000000564 -0.000000736 -0.000000597 33 1 0.000000529 -0.000000770 0.000000907 34 1 0.000000884 -0.000001399 0.000001101 35 1 -0.000000722 0.000001097 -0.000001321 36 1 -0.000000587 0.000000841 -0.000000893 37 1 -0.000000232 0.000000381 -0.000002076 38 1 -0.000000605 0.000000851 0.000001316 39 1 -0.000001110 0.000001613 0.000001373 40 1 0.000000440 -0.000000688 0.000002011 41 1 -0.000001470 0.000001997 0.000002286 42 1 0.000000973 -0.000001491 0.000003144 43 1 0.000001588 -0.000002090 -0.000002227 44 1 -0.000000546 0.000000664 0.000004237 45 1 0.000001043 -0.000001455 -0.000003032 46 1 -0.000000618 0.000000948 -0.000001426 47 1 0.000000589 -0.000000744 -0.000003593 48 1 -0.000001151 0.000001673 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001466 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 0.000000055 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= -3.64D-12 DEPred=-3.03D-11 R= 1.20D-01 Trust test= 1.20D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.68879313D-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: 0.49275 0.50725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 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-0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 -0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01041 D113 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000031 0.000004 NO Predicted change in Energy=-2.420007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632814 2.627170 2 9 0 -3.562657 -1.018499 1.751308 3 9 0 -6.953594 -0.906295 -1.480984 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139035 1.986197 0.764129 6 7 0 1.556389 -1.068331 0.257607 7 7 0 -1.855447 2.696739 -0.349187 8 7 0 -3.726646 3.486159 0.631571 9 7 0 8.613798 0.927585 -1.746027 10 6 0 -1.497873 -0.216080 -0.101657 11 6 0 -0.873043 -1.582434 0.305175 12 6 0 -1.382059 0.793754 1.068249 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888741 15 6 0 0.489372 -1.405810 0.914326 16 6 0 -3.934345 -0.803634 0.467655 17 6 0 -3.417774 -0.208020 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974170 0.158685 20 6 0 -4.752316 -0.367962 -2.134247 21 6 0 -3.261189 2.458882 1.325368 22 6 0 2.411947 -1.233505 2.402316 23 6 0 -5.660321 -0.748646 -1.156136 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836328 3.584685 -0.383269 26 6 0 5.139641 -0.644971 1.221761 27 6 0 3.983044 -0.109386 -0.833011 28 6 0 6.342569 -0.258804 0.652481 29 6 0 5.180586 0.277939 -1.414146 30 6 0 6.367997 0.206185 -0.671371 31 6 0 7.605740 0.603606 -1.263664 32 1 0 -1.530980 -2.008817 1.069283 33 1 0 -0.331583 1.063812 1.198874 34 1 0 -1.765730 0.383482 2.000956 35 1 0 -0.133830 -2.135165 -1.652075 36 1 0 -1.794022 -2.674806 -1.327216 37 1 0 -0.424420 -3.511159 -0.570253 38 1 0 -0.985533 1.225425 -1.277878 39 1 0 -2.686376 0.083495 -2.517741 40 1 0 -5.988707 -1.269861 0.918420 41 1 0 -5.088744 -0.202502 -3.151996 42 1 0 -3.687316 2.036011 2.224064 43 1 0 3.095248 -1.209143 3.239873 44 1 0 -2.900768 4.328126 -1.165683 45 1 0 5.137254 -1.017278 2.241182 46 1 0 3.057612 -0.056102 -1.396344 47 1 0 7.264181 -0.319505 1.222277 48 1 0 5.204263 0.637655 -2.437867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998346 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687276 3.058257 4.821086 7 N 5.869763 4.596698 6.344597 2.787308 1.350838 8 N 7.094586 4.644637 5.845488 4.734548 2.188142 9 N 9.345222 12.817358 15.677278 9.421955 11.092564 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040191 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623861 11.078869 5.079830 6.603944 25 C 7.016561 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453844 7.753167 27 C 4.966851 8.027627 10.984761 4.782901 6.664997 28 C 6.077123 9.994902 13.481797 7.370042 8.774401 29 C 6.285555 9.388565 12.192013 5.954226 7.825591 30 C 6.759503 10.295004 13.392455 7.158047 8.809012 31 C 8.184047 11.681369 14.639031 8.382279 10.049087 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241524 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400748 4.958509 6.931707 2.533496 5.181169 36 H 4.822400 3.917746 5.456414 3.125725 5.120323 37 H 3.893456 4.631580 7.088360 3.855031 5.911126 38 H 5.145131 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093391 5.749184 4.832937 2.128630 43 H 2.449392 6.824945 11.106639 6.073494 6.613413 44 H 7.958235 6.126445 6.627516 4.578580 3.128744 45 H 4.435289 8.713692 12.651301 6.959303 8.009178 46 H 4.893372 7.393368 10.047598 3.846726 5.986967 47 H 6.780742 10.862269 14.484373 8.413382 9.692608 48 H 7.109460 9.856517 12.292798 6.111100 8.123754 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602977 10.709163 12.825204 0.000000 10 C 3.191225 2.945105 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385337 1.549793 13 C 4.631443 3.311421 4.125868 11.733500 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085074 2.544934 18 C 1.375826 5.982597 7.793723 6.859203 4.382410 19 C 6.832237 5.042153 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853453 13.434365 3.840038 21 C 6.065509 2.199277 1.324123 12.360973 3.507293 22 C 2.314959 6.420922 7.943116 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384304 4.326838 24 C 2.448988 6.709381 8.678407 5.391739 5.484821 25 C 6.430959 1.323532 1.353616 11.833118 4.039379 26 C 3.734772 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495876 8.632049 4.832472 5.530526 28 C 4.870193 8.771889 10.743104 3.509821 7.876743 29 C 4.212126 7.516015 9.685888 3.509862 6.824111 30 C 5.063493 8.598354 10.693816 2.592089 7.897771 31 C 6.457886 9.733013 11.845844 1.163537 9.214007 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999409 2.717554 4.209044 9.418643 2.165580 34 H 4.022872 3.298845 3.917526 11.048553 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021585 2.763157 37 H 3.252133 6.374535 7.830169 10.137765 3.497060 38 H 3.752385 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496013 4.751679 11.357903 2.709196 40 H 7.576659 5.867246 5.274365 15.005373 4.724257 41 H 7.518833 5.168708 5.456823 13.820764 4.711593 42 H 6.403150 3.227062 2.154185 12.973344 3.908267 43 H 3.358842 7.255801 8.682588 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020221 4.873405 45 H 4.093869 8.330774 10.071768 5.636194 7.082070 46 H 2.452312 5.728248 7.917463 5.653417 4.738592 47 H 5.836970 9.733183 11.646042 3.491064 8.862116 48 H 4.845921 7.644731 9.863902 3.491079 7.148802 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404089 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851560 5.829180 20 C 4.740726 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401066 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527740 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763227 6.971322 5.365768 4.115780 28 C 7.344227 7.807088 9.382640 7.655737 5.970268 29 C 6.562277 7.035386 8.236762 6.632468 5.501298 30 C 7.522331 7.964602 9.362875 7.679863 6.298507 31 C 8.895493 9.287331 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161762 5.049966 3.426967 5.636357 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238409 5.568327 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339652 6.867099 8.570007 6.883404 4.849155 46 H 4.546967 5.148510 6.111435 4.615945 3.709011 47 H 8.285558 8.718976 10.374759 8.627713 6.868255 48 H 7.027569 7.463033 8.476438 6.967869 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090430 6.840400 4.147331 4.709930 22 C 6.648543 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085561 25 C 4.602941 4.080654 7.279568 5.198219 4.728674 26 C 9.106650 9.076557 2.508199 10.473418 10.449418 27 C 8.053494 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057127 3.777475 11.649527 11.440028 29 C 9.369789 8.619520 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426722 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612848 5.446800 5.718615 34 H 2.909150 4.161200 4.713765 4.189097 5.155994 35 H 4.550840 3.809540 4.075211 5.572528 4.968491 36 H 3.362117 2.986567 5.339829 4.148936 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591100 7.109983 3.980714 5.090009 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605621 7.994937 5.958424 5.139999 45 H 9.245807 9.484217 2.740926 10.618046 10.833724 46 H 7.274666 6.488062 2.666037 8.525536 7.850907 47 H 11.234359 11.094291 4.655296 12.600711 12.476570 48 H 9.697089 8.688949 4.628185 10.915318 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860312 2.536344 9.745383 0.000000 25 C 2.089828 7.649760 5.229725 8.000337 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983328 3.768200 9.669931 1.403621 7.768672 28 C 10.003538 4.411548 12.148268 2.425143 10.004866 29 C 9.139202 4.951283 10.892461 2.426007 8.733165 30 C 10.088748 5.212541 12.075891 2.799651 9.809019 31 C 11.324102 6.617392 13.335236 4.228203 10.894894 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631393 3.889952 34 H 2.645771 4.497635 5.139726 5.981861 4.132603 35 H 6.304824 4.871556 5.719308 4.864149 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697750 5.948898 5.370384 7.496884 38 H 3.671092 5.579698 5.075966 5.536586 3.129197 39 H 4.554378 7.206548 3.375023 7.310000 4.103266 40 H 4.637724 8.530783 2.164090 9.965473 5.932833 41 H 5.519937 9.390086 2.146725 9.746124 5.204038 42 H 1.080769 6.922609 4.803417 8.247894 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478638 5.778308 8.578914 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573077 46 H 7.325306 4.029017 8.748696 2.148149 7.001441 47 H 10.886390 5.076619 13.148527 3.409852 10.947180 48 H 9.441540 5.892846 11.027414 3.411071 8.806671 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076450 7.512775 8.386296 33 H 5.731907 4.911309 6.825845 6.150567 7.008403 34 H 7.024884 6.428273 8.244721 7.741147 8.563310 35 H 6.187820 4.660826 7.125690 5.841464 6.979789 36 H 7.661148 6.340355 8.715525 7.574392 8.680368 37 H 6.510386 5.573764 7.606907 6.818028 7.743759 38 H 6.874905 5.163950 7.722066 6.239977 7.448563 39 H 8.704084 6.881619 9.575454 7.946371 9.241526 40 H 11.150006 10.190684 12.375513 11.514758 12.545688 41 H 11.133076 9.363958 12.047910 10.426413 11.729341 42 H 9.279410 8.531288 10.408393 9.745105 10.622670 43 H 2.927560 4.311152 4.259440 5.312244 5.292624 44 H 9.750885 8.196893 10.477831 9.042899 10.156020 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323280 3.300969 0.000000 34 H 9.926260 2.578026 1.778472 0.000000 35 H 8.219044 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520029 1.775663 37 H 9.049618 2.483865 4.905996 4.855765 1.774300 38 H 8.613758 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621277 3.491034 40 H 13.895336 4.521078 6.125989 4.662506 6.452579 41 H 12.859453 5.808584 6.569947 6.159441 5.525950 42 H 11.905846 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590770 5.263124 5.934275 44 H 11.147572 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842649 5.943527 7.047767 6.647664 46 H 4.597639 5.563056 4.413163 5.916038 3.817487 47 H 2.673705 8.957234 7.720735 9.090645 8.141811 48 H 2.673388 8.041605 6.637250 8.267318 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394605 0.000000 40 H 4.961062 6.180684 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224837 4.234370 43 H 6.849192 5.674892 6.556673 8.261247 9.376090 44 H 7.091688 8.242646 3.647940 4.459923 6.724307 45 H 7.970159 6.712363 7.409589 9.223244 11.207163 46 H 5.513687 4.974374 4.243037 5.854094 9.416328 47 H 9.700433 8.515539 8.757589 10.637844 13.290393 48 H 7.821888 7.237590 6.324920 7.910478 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587230 0.000000 44 H 5.409184 4.166874 9.274830 0.000000 45 H 11.589705 9.337874 2.281224 10.236692 0.000000 46 H 8.334679 7.935890 4.777596 7.401145 4.298879 47 H 13.105064 11.246658 4.716159 11.429305 2.459446 48 H 10.351900 10.136527 6.332087 8.996086 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698440197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155854726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001740 -0.000001398 2 9 0.000000851 -0.000001217 0.000001069 3 9 -0.000000665 0.000000883 0.000002692 4 8 -0.000000545 0.000000763 0.000000575 5 7 0.000000262 -0.000000516 0.000002381 6 7 0.000000118 -0.000000184 -0.000001431 7 7 -0.000000119 0.000000218 0.000002651 8 7 0.000000254 -0.000000532 0.000004150 9 7 -0.000000823 0.000001221 -0.000003402 10 6 -0.000000050 0.000000034 0.000000588 11 6 0.000000165 -0.000000240 -0.000000630 12 6 0.000000523 -0.000000752 0.000001205 13 6 -0.000000206 0.000000262 0.000001141 14 6 -0.000000379 0.000000571 -0.000001263 15 6 0.000000458 -0.000000592 -0.000001121 16 6 0.000000213 -0.000000353 0.000001276 17 6 -0.000000804 0.000001114 0.000001509 18 6 0.000000533 -0.000000695 -0.000001866 19 6 0.000000090 -0.000000180 0.000001846 20 6 -0.000000987 0.000001338 0.000002019 21 6 0.000000594 -0.000000923 0.000003174 22 6 0.000001121 -0.000001570 -0.000001868 23 6 -0.000000525 0.000000674 0.000002225 24 6 0.000000273 -0.000000288 -0.000002197 25 6 -0.000000196 0.000000206 0.000003669 26 6 0.000000596 -0.000000754 -0.000002795 27 6 -0.000000376 0.000000577 -0.000001930 28 6 0.000000319 -0.000000353 -0.000003153 29 6 -0.000000609 0.000000969 -0.000002204 30 6 -0.000000288 0.000000506 -0.000002843 31 6 -0.000000641 0.000000890 -0.000003113 32 1 0.000000538 -0.000000736 -0.000000572 33 1 0.000000560 -0.000000805 0.000000883 34 1 0.000000948 -0.000001344 0.000001100 35 1 -0.000000746 0.000001068 -0.000001309 36 1 -0.000000576 0.000000839 -0.000000888 37 1 -0.000000220 0.000000359 -0.000002085 38 1 -0.000000605 0.000000821 0.000001298 39 1 -0.000001179 0.000001614 0.000001344 40 1 0.000000460 -0.000000687 0.000001996 41 1 -0.000001469 0.000002007 0.000002273 42 1 0.000001044 -0.000001505 0.000003060 43 1 0.000001547 -0.000002111 -0.000002216 44 1 -0.000000587 0.000000733 0.000004224 45 1 0.000001070 -0.000001426 -0.000003045 46 1 -0.000000652 0.000000932 -0.000001448 47 1 0.000000582 -0.000000736 -0.000003581 48 1 -0.000001146 0.000001636 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 Search for a local minimum. Step number 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= -7.73D-12 DEPred=-2.42D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.96233755D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 -0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 -0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000022 0.000004 NO Predicted change in Energy=-3.746637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632793 2.627173 2 9 0 -3.562661 -1.018512 1.751301 3 9 0 -6.953586 -0.906302 -1.481003 4 8 0 -0.769908 0.275809 -1.203408 5 7 0 -2.139050 1.986197 0.764145 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855460 2.696747 -0.349165 8 7 0 -3.726672 3.486147 0.631585 9 7 0 8.613810 0.927545 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582426 0.305175 12 6 0 -1.382069 0.793756 1.068261 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536138 -0.888745 15 6 0 0.489375 -1.405800 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655992 -0.964097 1.077920 19 6 0 -5.274481 -0.974181 0.158672 20 6 0 -4.752309 -0.367954 -2.134254 21 6 0 -3.261212 2.458870 1.325379 22 6 0 2.411948 -1.233487 2.402317 23 6 0 -5.660316 -0.748650 -1.156148 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836347 3.584686 -0.383249 26 6 0 5.139642 -0.644947 1.221767 27 6 0 3.983054 -0.109418 -0.833025 28 6 0 6.342572 -0.258791 0.652484 29 6 0 5.180597 0.277897 -1.414163 30 6 0 6.368005 0.206166 -0.671380 31 6 0 7.605750 0.603575 -1.263678 32 1 0 -1.530976 -2.008814 1.069281 33 1 0 -0.331594 1.063819 1.198891 34 1 0 -1.765740 0.383478 2.000965 35 1 0 -0.133827 -2.135145 -1.652078 36 1 0 -1.794016 -2.674795 -1.327220 37 1 0 -0.424410 -3.511145 -0.570262 38 1 0 -0.985535 1.225442 -1.277862 39 1 0 -2.686370 0.083514 -2.517738 40 1 0 -5.988707 -1.269880 0.918403 41 1 0 -5.088734 -0.202490 -3.152002 42 1 0 -3.687341 2.035989 2.224070 43 1 0 3.095248 -1.209122 3.239875 44 1 0 -2.900788 4.328131 -1.165659 45 1 0 5.137251 -1.017228 2.241197 46 1 0 3.057625 -0.056151 -1.396363 47 1 0 7.264181 -0.319473 1.222285 48 1 0 5.204279 0.637587 -2.437893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869749 4.596699 6.344597 2.787309 1.350838 8 N 7.094575 4.644633 5.845478 4.734546 2.188142 9 N 9.345223 12.817371 15.677278 9.421962 11.092600 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593724 2.916477 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255242 9.944618 4.298677 5.638716 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884014 3.516314 5.730078 4.167386 1.340765 22 C 1.712524 6.013817 10.143986 5.040183 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603962 25 C 7.016548 5.125745 6.190775 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453840 7.753173 27 C 4.966852 8.027640 10.984762 4.782911 6.665037 28 C 6.077124 9.994910 13.481797 7.370041 8.774414 29 C 6.285556 9.388579 12.192014 5.954237 7.825634 30 C 6.759504 10.295016 13.392456 7.158052 8.809042 31 C 8.184048 11.681381 14.639031 8.382286 10.049121 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241510 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058590 35 H 4.400754 4.958504 6.931698 2.533496 5.181169 36 H 4.822404 3.917738 5.456408 3.125730 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832821 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780830 3.093385 5.749173 4.832934 2.128630 43 H 2.449392 6.824950 11.106640 6.073485 6.613409 44 H 7.958223 6.126444 6.627512 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959295 8.009170 46 H 4.893373 7.393383 10.047600 3.846744 5.987020 47 H 6.780742 10.862275 14.484372 8.413379 9.692614 48 H 7.109461 9.856533 12.292799 6.111116 8.123809 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709199 12.825250 0.000000 10 C 3.191230 2.945105 4.383104 10.308154 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571984 2.419622 3.596779 10.385365 1.549793 13 C 4.631446 3.311421 4.125861 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858991 2.570162 17 C 5.440811 3.592125 4.418173 12.085076 2.544934 18 C 1.375826 5.982604 7.793734 6.859203 4.382412 19 C 6.832239 5.042154 4.744880 14.146700 3.860733 20 C 6.783158 4.579375 4.853442 13.434365 3.840038 21 C 6.065522 2.199277 1.324123 12.361016 3.507290 22 C 2.314959 6.420916 7.943117 7.768014 4.753073 23 C 7.360828 5.196048 4.986831 14.384306 4.326838 24 C 2.448988 6.709396 8.678428 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833161 4.039377 26 C 3.734773 7.909879 9.799274 4.832232 6.781740 27 C 2.828015 6.495916 8.632094 4.832473 5.530539 28 C 4.870194 8.771900 10.743122 3.509821 7.876747 29 C 4.212124 7.516060 9.685938 3.509862 6.824124 30 C 5.063493 8.598383 10.693853 2.592089 7.897780 31 C 6.457885 9.733046 11.845887 1.163537 9.214016 32 H 3.327939 4.925402 5.933571 10.930001 2.141519 33 H 2.999426 2.717553 4.209045 9.418676 2.165580 34 H 4.022884 3.298845 3.917526 11.048580 2.202772 35 H 2.764388 5.292332 7.051424 9.268768 2.819094 36 H 4.039512 5.460204 6.747539 11.021574 2.763157 37 H 3.252124 6.374536 7.830164 10.137743 3.497060 38 H 3.752390 1.945247 4.033684 9.615371 1.929747 39 H 5.199068 3.496013 4.751671 11.357903 2.709197 40 H 7.576662 5.867247 5.274358 15.005380 4.724256 41 H 7.518831 5.168707 5.456812 13.820760 4.711593 42 H 6.403163 3.227062 2.154185 12.973387 3.908263 43 H 3.358842 7.255793 8.682587 7.738168 5.766170 44 H 7.142402 2.102567 2.149676 12.020266 4.873403 45 H 4.093872 8.330762 10.071761 5.636194 7.082067 46 H 2.452308 5.728305 7.917521 5.653417 4.738610 47 H 5.836971 9.733185 11.646052 3.491064 8.862117 48 H 4.845919 7.644791 9.863968 3.491079 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560903 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404098 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527756 6.982614 5.318031 3.578032 25 C 5.570238 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763259 6.971330 5.365750 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562275 7.035420 8.236770 6.632451 5.501297 30 C 7.522330 7.964626 9.362880 7.679853 6.298507 31 C 8.895492 9.287357 10.656654 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867094 8.570006 6.883414 4.849157 46 H 4.546963 5.148553 6.111446 4.615918 3.709009 47 H 8.285560 8.718982 10.374760 8.627716 6.868256 48 H 7.027565 7.463074 8.476448 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090422 6.840412 4.147324 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232394 9.085560 25 C 4.602938 4.080648 7.279577 5.198216 4.728668 26 C 9.106653 9.076555 2.508199 10.473420 10.449416 27 C 8.053503 7.460824 2.478564 9.350574 8.835531 28 C 10.293010 10.057125 3.777476 11.649530 11.440027 29 C 9.369799 8.619523 3.758545 10.646604 9.979894 30 C 10.414198 9.856198 4.267154 11.731568 11.230806 31 C 11.753789 11.065044 5.695680 13.054223 12.426721 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612859 5.446800 5.718614 34 H 2.909151 4.161201 4.713776 4.189098 5.155995 35 H 4.550833 3.809533 4.075210 5.572520 4.968484 36 H 3.362110 2.986567 5.339828 4.148928 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572830 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846539 2.167048 8.857375 3.404493 1.084607 42 H 3.348063 4.591091 7.109997 3.980704 5.089999 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994944 5.958422 5.139993 45 H 9.245808 9.484214 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525544 7.850909 47 H 11.234362 11.094288 4.655296 12.600713 12.476568 48 H 9.697100 8.688954 4.628185 10.915326 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860334 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229721 8.000355 0.000000 26 C 8.956492 3.029916 11.059129 1.403617 9.169639 27 C 7.983370 3.768202 9.669934 1.403621 7.768715 28 C 10.003556 4.411548 12.148269 2.425143 10.004879 29 C 9.139249 4.951285 10.892464 2.426007 8.733214 30 C 10.088782 5.212543 12.075892 2.799651 9.809052 31 C 11.324142 6.617393 13.335238 4.228203 10.894933 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775298 6.101354 4.631413 3.889952 34 H 2.645771 4.497637 5.139727 5.981877 4.132604 35 H 6.304820 4.871558 5.719300 4.864144 6.452132 36 H 5.961833 5.803184 4.322913 6.375281 6.415500 37 H 6.876189 4.697752 5.948895 5.370373 7.496882 38 H 3.671091 5.579690 5.075966 5.536592 3.129197 39 H 4.554372 7.206544 3.375023 7.309998 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519929 9.390083 2.146725 9.746121 5.204032 42 H 1.080769 6.922614 4.803407 8.247916 3.149725 43 H 7.584460 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778304 8.578931 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573066 46 H 7.325361 4.029019 8.748700 2.148149 7.001500 47 H 10.886400 5.076619 13.148527 3.409852 10.947185 48 H 9.441600 5.892848 11.027417 3.411071 8.806737 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911350 6.825859 6.150608 7.008432 34 H 7.024892 6.428303 8.244734 7.741179 8.563333 35 H 6.187823 4.660808 7.125690 5.841445 6.979780 36 H 7.661150 6.340341 8.715524 7.574376 8.680360 37 H 6.510386 5.573735 7.606902 6.817999 7.743741 38 H 6.874903 5.163972 7.722068 6.240000 7.448576 39 H 8.704080 6.881620 9.575451 7.946372 9.241525 40 H 11.150010 10.190691 12.375518 11.514766 12.545694 41 H 11.133073 9.363956 12.047906 10.426410 11.729338 42 H 9.279422 8.531329 10.408413 9.745151 10.622706 43 H 2.927559 4.311156 4.259441 5.312248 5.292627 44 H 9.750888 8.196937 10.477843 9.042950 10.156054 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323311 3.300968 0.000000 34 H 9.926286 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049597 2.483866 4.905997 4.855766 1.774300 38 H 8.613774 4.033237 2.566722 3.473950 3.486974 39 H 10.381275 4.310392 4.507692 4.621278 3.491029 40 H 13.895343 4.521079 6.125989 4.662508 6.452571 41 H 12.859450 5.808588 6.569946 6.159442 5.525942 42 H 11.905885 4.726932 3.641036 2.544233 6.711955 43 H 6.626649 5.172324 4.590765 5.263124 5.934278 44 H 11.147613 6.857713 4.779915 5.184219 7.047454 45 H 4.583081 6.842652 5.943520 7.047764 6.647676 46 H 4.597639 5.563053 4.413217 5.916077 3.817456 47 H 2.673705 8.957236 7.720742 9.090652 8.141815 48 H 2.673388 8.041602 6.637300 8.267357 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133990 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195791 7.016104 4.496695 5.224829 4.234361 43 H 6.849194 5.674896 6.556663 8.261242 9.376095 44 H 7.091687 8.242645 3.647940 4.459918 6.724305 45 H 7.970169 6.712377 7.409578 9.223239 11.207166 46 H 5.513664 4.974333 4.243073 5.854098 9.416337 47 H 9.700435 8.515540 8.757586 10.637840 13.290397 48 H 7.821866 7.237551 6.324953 7.910481 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432975 7.587234 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589702 9.337872 2.281219 10.236679 0.000000 46 H 8.334678 7.935941 4.777600 7.401206 4.298879 47 H 13.105060 11.246671 4.716158 11.429309 2.459445 48 H 10.351898 10.136584 6.332092 8.996155 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696038237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153452541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 609. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001215 -0.000001764 -0.000001512 2 9 0.000000816 -0.000001197 0.000000999 3 9 -0.000000657 0.000000880 0.000002710 4 8 -0.000000626 0.000000744 0.000000492 5 7 0.000000473 -0.000000629 0.000002224 6 7 0.000000165 -0.000000153 -0.000001391 7 7 -0.000000247 0.000000167 0.000002638 8 7 0.000000252 -0.000000363 0.000003927 9 7 -0.000000754 0.000001257 -0.000003437 10 6 0.000000079 -0.000000010 0.000000667 11 6 0.000000191 -0.000000144 -0.000000564 12 6 0.000000507 -0.000000684 0.000001197 13 6 -0.000000137 0.000000302 0.000001058 14 6 -0.000000365 0.000000498 -0.000001294 15 6 0.000000431 -0.000000617 -0.000001017 16 6 0.000000195 -0.000000418 0.000001534 17 6 -0.000000894 0.000001118 0.000001412 18 6 0.000000452 -0.000000730 -0.000001864 19 6 0.000000100 -0.000000173 0.000001875 20 6 -0.000001011 0.000001317 0.000002050 21 6 0.000000635 -0.000000886 0.000003208 22 6 0.000001204 -0.000001556 -0.000001887 23 6 -0.000000508 0.000000731 0.000002075 24 6 0.000000276 -0.000000300 -0.000002187 25 6 -0.000000247 0.000000171 0.000003901 26 6 0.000000682 -0.000000766 -0.000002805 27 6 -0.000000370 0.000000637 -0.000002012 28 6 0.000000302 -0.000000369 -0.000003176 29 6 -0.000000560 0.000000968 -0.000002133 30 6 -0.000000205 0.000000547 -0.000002911 31 6 -0.000000878 0.000000818 -0.000002997 32 1 0.000000538 -0.000000736 -0.000000582 33 1 0.000000540 -0.000000792 0.000000893 34 1 0.000000915 -0.000001375 0.000001099 35 1 -0.000000737 0.000001080 -0.000001313 36 1 -0.000000591 0.000000838 -0.000000895 37 1 -0.000000225 0.000000362 -0.000002080 38 1 -0.000000599 0.000000833 0.000001313 39 1 -0.000001136 0.000001608 0.000001359 40 1 0.000000451 -0.000000684 0.000002012 41 1 -0.000001462 0.000001997 0.000002290 42 1 0.000000991 -0.000001518 0.000003148 43 1 0.000001569 -0.000002102 -0.000002224 44 1 -0.000000575 0.000000695 0.000004241 45 1 0.000001053 -0.000001460 -0.000003039 46 1 -0.000000645 0.000000951 -0.000001431 47 1 0.000000563 -0.000000756 -0.000003589 48 1 -0.000001166 0.000001663 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001465 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 0.000000041 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= -1.09D-11 DEPred=-3.75D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.39825891D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000305 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.153651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632844 2.627167 2 9 0 -3.562653 -1.018482 1.751317 3 9 0 -6.953603 -0.906284 -1.480960 4 8 0 -0.769912 0.275768 -1.203437 5 7 0 -2.139016 1.986197 0.764106 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696726 -0.349218 8 7 0 -3.726612 3.486176 0.631553 9 7 0 8.613782 0.927639 -1.746005 10 6 0 -1.497872 -0.216091 -0.101665 11 6 0 -0.873047 -1.582445 0.305176 12 6 0 -1.382047 0.793752 1.068232 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536170 -0.888734 15 6 0 0.489369 -1.405823 0.914327 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417781 -0.208035 -1.772167 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974156 0.158701 20 6 0 -4.752325 -0.367971 -2.134239 21 6 0 -3.261159 2.458900 1.325353 22 6 0 2.411946 -1.233530 2.402314 23 6 0 -5.660328 -0.748641 -1.156120 24 6 0 3.943133 -0.572107 0.491548 25 6 0 -2.836302 3.584684 -0.383298 26 6 0 5.139639 -0.645004 1.221753 27 6 0 3.983030 -0.109342 -0.832993 28 6 0 6.342565 -0.258823 0.652478 29 6 0 5.180570 0.277997 -1.414123 30 6 0 6.367986 0.206212 -0.671358 31 6 0 7.605726 0.603647 -1.263647 32 1 0 -1.530986 -2.008820 1.069286 33 1 0 -0.331568 1.063804 1.198852 34 1 0 -1.765716 0.383489 2.000943 35 1 0 -0.133834 -2.135193 -1.652069 36 1 0 -1.794030 -2.674822 -1.327211 37 1 0 -0.424435 -3.511178 -0.570239 38 1 0 -0.985530 1.225402 -1.277900 39 1 0 -2.686384 0.083469 -2.517745 40 1 0 -5.988708 -1.269835 0.918442 41 1 0 -5.088757 -0.202519 -3.151987 42 1 0 -3.687282 2.036041 2.224058 43 1 0 3.095249 -1.209172 3.239870 44 1 0 -2.900742 4.328118 -1.165718 45 1 0 5.137257 -1.017349 2.241160 46 1 0 3.057595 -0.056034 -1.396317 47 1 0 7.264181 -0.319549 1.222264 48 1 0 5.204241 0.637748 -2.437831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545625 4.266738 6.301769 0.000000 5 N 4.998363 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821068 7 N 5.869782 4.596697 6.344595 2.787307 1.350838 8 N 7.094601 4.644642 5.845501 4.734552 2.188142 9 N 9.345220 12.817340 15.677277 9.421944 11.092515 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373432 2.395726 3.814250 12 C 3.593752 2.916477 6.358518 2.409045 1.444791 13 C 4.998402 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110104 6.391099 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983029 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233278 3.618390 3.615853 2.751132 3.589230 18 C 2.536731 6.255228 9.944616 4.298683 5.638694 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884038 3.516323 5.730096 4.167392 1.340764 22 C 1.712524 6.013807 10.143984 5.040203 5.810476 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603920 25 C 7.016579 5.125749 6.190785 3.986417 2.087559 26 C 4.702747 8.726386 12.394331 6.453849 7.753160 27 C 4.966850 8.027610 10.984759 4.782886 6.664943 28 C 6.077122 9.994892 13.481797 7.370044 8.774384 29 C 6.285554 9.388547 12.192011 5.954211 7.825533 30 C 6.759501 10.294989 13.392454 7.158040 8.808972 31 C 8.184045 11.681352 14.639029 8.382270 10.049041 32 H 2.797422 2.360848 6.092956 3.311170 4.052530 33 H 3.241545 3.883432 7.410397 2.565957 2.075255 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400740 4.958516 6.931720 2.533495 5.181169 36 H 4.822394 3.917757 5.456424 3.125718 5.120324 37 H 3.893441 4.631584 7.088365 3.855030 5.911126 38 H 5.145148 4.566479 6.340601 0.976647 2.465589 39 H 6.427002 4.495224 4.501521 2.331791 3.832824 40 H 6.972941 2.577324 2.611575 5.841839 5.044372 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780850 3.093400 5.749199 4.832942 2.128631 43 H 2.449393 6.824940 11.106638 6.073507 6.613420 44 H 7.958254 6.126447 6.627520 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959314 8.009190 46 H 4.893370 7.393347 10.047595 3.846700 5.986894 47 H 6.780742 10.862262 14.484373 8.413388 9.692600 48 H 7.109458 9.856495 12.292795 6.111078 8.123678 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985231 2.255318 0.000000 9 N 7.602977 10.709113 12.825140 0.000000 10 C 3.191218 2.945104 4.383112 10.308128 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556550 12 C 3.571954 2.419622 3.596780 10.385300 1.549793 13 C 4.631440 3.311420 4.125877 11.733490 1.531781 14 C 3.005310 5.365019 6.865253 10.069506 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152306 4.297955 12.858970 2.570163 17 C 5.440810 3.592124 4.418194 12.085071 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042151 4.744898 14.146685 3.860733 20 C 6.783159 4.579374 4.853467 13.434365 3.840038 21 C 6.065492 2.199277 1.324123 12.360915 3.507298 22 C 2.314959 6.420931 7.943118 7.768010 4.753080 23 C 7.360826 5.196045 4.986853 14.384301 4.326838 24 C 2.448989 6.709360 8.678379 5.391738 5.484814 25 C 6.430944 1.323532 1.353616 11.833059 4.039381 26 C 3.734770 7.909875 9.799255 4.832231 6.781737 27 C 2.828020 6.495821 8.631989 4.832472 5.530508 28 C 4.870192 8.771876 10.743081 3.509821 7.876739 29 C 4.212128 7.515955 9.685819 3.509861 6.824093 30 C 5.063493 8.598315 10.693766 2.592089 7.897759 31 C 6.457886 9.732967 11.845786 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999387 2.717556 4.209042 9.418599 2.165580 34 H 4.022855 3.298845 3.917526 11.048516 2.202771 35 H 2.764396 5.292330 7.051437 9.268794 2.819096 36 H 4.039519 5.460199 6.747557 11.021599 2.763156 37 H 3.252146 6.374534 7.830175 10.137795 3.497060 38 H 3.752378 1.945244 4.033688 9.615330 1.929747 39 H 5.199069 3.496013 4.751691 11.357903 2.709195 40 H 7.576655 5.867244 5.274374 15.005362 4.724257 41 H 7.518835 5.168707 5.456838 13.820768 4.711593 42 H 6.403133 3.227062 2.154185 12.973285 3.908273 43 H 3.358843 7.255813 8.682591 7.738160 5.766179 44 H 7.142377 2.102566 2.149676 12.020160 4.873406 45 H 4.093865 8.330792 10.071779 5.636195 7.082074 46 H 2.452317 5.728169 7.917384 5.653416 4.738567 47 H 5.836968 9.733181 11.646030 3.491064 8.862114 48 H 4.845924 7.644650 9.863813 3.491078 7.148778 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162991 3.070265 1.395396 3.827717 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404077 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851568 5.829178 20 C 4.740727 4.792098 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527719 6.982607 5.318044 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680268 8.288282 6.583082 4.722115 27 C 5.200668 5.763184 6.971311 5.365791 4.115782 28 C 7.344226 7.807073 9.382638 7.655738 5.970267 29 C 6.562279 7.035341 8.236751 6.632493 5.501299 30 C 7.522331 7.964570 9.362867 7.679876 6.298507 31 C 8.895493 9.287295 10.656639 8.982952 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745429 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161764 5.049966 3.426967 5.636366 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711564 6.238419 5.568324 43 H 4.949660 5.364130 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339647 6.867107 8.570009 6.883389 4.849151 46 H 4.546972 5.148451 6.111419 4.615981 3.709014 47 H 8.285556 8.718969 10.374759 8.627710 6.868253 48 H 7.027573 7.462976 8.476423 6.967902 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090440 6.840384 4.147340 4.709942 22 C 6.648541 7.243179 1.373374 8.011385 8.523866 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880916 7.709735 1.467738 9.232384 9.085562 25 C 4.602944 4.080661 7.279558 5.198223 4.728681 26 C 9.106646 9.076559 2.508199 10.473414 10.449421 27 C 8.053482 7.460817 2.478564 9.350559 8.835529 28 C 10.293000 10.057128 3.777475 11.649523 11.440031 29 C 9.369776 8.619516 3.758545 10.646588 9.979892 30 C 10.414181 9.856196 4.267153 11.731555 11.230807 31 C 11.753770 11.065040 5.695679 13.054209 12.426721 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468695 3.612833 5.446799 5.718616 34 H 2.909147 4.161199 4.713752 4.189095 5.155992 35 H 4.550849 3.809549 4.075212 5.572539 4.968503 36 H 3.362127 2.986568 5.339831 4.148948 3.837234 37 H 4.552752 4.616871 4.323533 5.521849 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591113 7.109966 3.980728 5.090023 43 H 7.567350 8.279030 2.219691 8.921955 9.548459 44 H 5.483709 4.605626 7.994928 5.958427 5.140005 45 H 9.245806 9.484221 2.740925 10.618045 10.833727 46 H 7.274651 6.488054 2.666038 8.525525 7.850903 47 H 11.234356 11.094294 4.655296 12.600708 12.476574 48 H 9.697073 8.688942 4.628185 10.915307 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860284 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229730 8.000313 0.000000 26 C 8.956470 3.029917 11.059128 1.403617 9.169628 27 C 7.983270 3.768198 9.669926 1.403621 7.768613 28 C 10.003514 4.411547 12.148267 2.425143 10.004848 29 C 9.139138 4.951281 10.892457 2.426007 8.733098 30 C 10.088701 5.212540 12.075888 2.799650 9.808973 31 C 11.324048 6.617389 13.335233 4.228202 10.894840 32 H 4.797874 4.233763 4.857154 5.688929 5.924621 33 H 3.247275 3.775306 6.101355 4.631367 3.889951 34 H 2.645771 4.497634 5.139724 5.981840 4.132603 35 H 6.304831 4.871551 5.719321 4.864154 6.452139 36 H 5.961850 5.803181 4.322928 6.375291 6.415506 37 H 6.876199 4.697745 5.948903 5.370399 7.496887 38 H 3.671094 5.579710 5.075965 5.536579 3.129198 39 H 4.554387 7.206555 3.375023 7.310002 4.103273 40 H 4.637732 8.530778 2.164090 9.965467 5.932836 41 H 5.519949 9.390090 2.146725 9.746127 5.204046 42 H 1.080769 6.922604 4.803432 8.247864 3.149724 43 H 7.584461 1.081201 9.808004 2.945850 8.443441 44 H 3.135173 8.478646 5.778312 8.578891 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573094 46 H 7.325232 4.029014 8.748690 2.148149 7.001360 47 H 10.886376 5.076620 13.148527 3.409852 10.947174 48 H 9.441459 5.892843 11.027408 3.411071 8.806581 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731898 4.911255 6.825828 6.150511 7.008364 34 H 7.024875 6.428232 8.244705 7.741104 8.563278 35 H 6.187814 4.660851 7.125689 5.841489 6.979802 36 H 7.661145 6.340375 8.715526 7.574413 8.680380 37 H 6.510386 5.573803 7.606914 6.818069 7.743784 38 H 6.874909 5.163920 7.722063 6.239945 7.448545 39 H 8.704088 6.881617 9.575458 7.946369 9.241526 40 H 11.150001 10.190674 12.375507 11.514747 12.545679 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279394 8.531232 10.408367 9.745043 10.622623 43 H 2.927561 4.311148 4.259439 5.312239 5.292620 44 H 9.750881 8.196833 10.477815 9.042830 10.155974 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323237 3.300972 0.000000 34 H 9.926225 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520030 1.775664 37 H 9.049646 2.483864 4.905993 4.855764 1.774300 38 H 8.613736 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310384 4.507694 4.621276 3.491040 40 H 13.895326 4.521077 6.125988 4.662504 6.452590 41 H 12.859457 5.808580 6.569948 6.159440 5.525961 42 H 11.905791 4.726945 3.641031 2.544233 6.711970 43 H 6.626642 5.172323 4.590779 5.263125 5.934270 44 H 11.147517 6.857715 4.779915 5.184219 7.047461 45 H 4.583082 6.842644 5.943539 7.047772 6.647647 46 H 4.597638 5.563061 4.413090 5.915986 3.817529 47 H 2.673705 8.957233 7.720727 9.090636 8.141805 48 H 2.673387 8.041610 6.637181 8.267265 6.066438 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133980 4.672331 2.394605 0.000000 40 H 4.961076 6.180690 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195816 7.016117 4.496700 5.224847 4.234384 43 H 6.849189 5.674887 6.556687 8.261254 9.376085 44 H 7.091689 8.242649 3.647941 4.459930 6.724309 45 H 7.970146 6.712345 7.409604 9.223249 11.207159 46 H 5.513718 4.974431 4.242989 5.854088 9.416316 47 H 9.700429 8.515538 8.757593 10.637849 13.290388 48 H 7.821917 7.237644 6.324875 7.910473 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989753 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409191 4.166874 9.274841 0.000000 45 H 11.589709 9.337878 2.281231 10.236711 0.000000 46 H 8.334680 7.935820 4.777591 7.401063 4.298879 47 H 13.105070 11.246641 4.716159 11.429301 2.459447 48 H 10.351903 10.136450 6.332081 8.995991 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701214535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158629417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3344. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3344. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001336 -0.000001669 -0.000001214 2 9 0.000000894 -0.000001215 0.000001053 3 9 -0.000000710 0.000000892 0.000002661 4 8 -0.000000427 0.000000829 0.000000713 5 7 0.000000237 -0.000000396 0.000002474 6 7 0.000000063 -0.000000179 -0.000001415 7 7 -0.000000181 0.000000265 0.000002794 8 7 0.000000301 -0.000000561 0.000004268 9 7 -0.000000845 0.000001221 -0.000003373 10 6 -0.000000234 0.000000138 0.000000446 11 6 0.000000175 -0.000000378 -0.000000659 12 6 0.000000477 -0.000000836 0.000001214 13 6 -0.000000315 0.000000170 0.000001332 14 6 -0.000000404 0.000000696 -0.000001201 15 6 0.000000495 -0.000000623 -0.000001353 16 6 0.000000353 -0.000000280 0.000001065 17 6 -0.000000721 0.000001109 0.000001594 18 6 0.000000705 -0.000000626 -0.000001788 19 6 0.000000050 -0.000000183 0.000001821 20 6 -0.000000934 0.000001374 0.000001949 21 6 0.000000527 -0.000001008 0.000003121 22 6 0.000001054 -0.000001597 -0.000002003 23 6 -0.000000556 0.000000596 0.000002375 24 6 0.000000131 -0.000000292 -0.000002231 25 6 -0.000000101 0.000000214 0.000003361 26 6 0.000000479 -0.000000762 -0.000002786 27 6 -0.000000382 0.000000485 -0.000001758 28 6 0.000000375 -0.000000326 -0.000003170 29 6 -0.000000716 0.000000990 -0.000002302 30 6 -0.000000347 0.000000457 -0.000002703 31 6 -0.000000387 0.000000937 -0.000003257 32 1 0.000000509 -0.000000732 -0.000000565 33 1 0.000000595 -0.000000842 0.000000862 34 1 0.000001000 -0.000001308 0.000001131 35 1 -0.000000749 0.000001052 -0.000001320 36 1 -0.000000578 0.000000838 -0.000000889 37 1 -0.000000204 0.000000336 -0.000002091 38 1 -0.000000604 0.000000773 0.000001268 39 1 -0.000001233 0.000001614 0.000001309 40 1 0.000000462 -0.000000684 0.000001988 41 1 -0.000001464 0.000002009 0.000002276 42 1 0.000001087 -0.000001547 0.000003055 43 1 0.000001492 -0.000002135 -0.000002211 44 1 -0.000000613 0.000000762 0.000004244 45 1 0.000001099 -0.000001403 -0.000003070 46 1 -0.000000658 0.000000925 -0.000001454 47 1 0.000000591 -0.000000727 -0.000003583 48 1 -0.000001123 0.000001625 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001465 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 0.000000054 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= -6.28D-11 DEPred=-2.15D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.22030232D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.024733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632781 2.627175 2 9 0 -3.562663 -1.018516 1.751298 3 9 0 -6.953582 -0.906307 -1.481011 4 8 0 -0.769907 0.275818 -1.203402 5 7 0 -2.139057 1.986198 0.764152 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855465 2.696752 -0.349154 8 7 0 -3.726686 3.486140 0.631590 9 7 0 8.613815 0.927525 -1.746051 10 6 0 -1.497875 -0.216067 -0.101648 11 6 0 -0.873038 -1.582422 0.305176 12 6 0 -1.382073 0.793758 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536131 -0.888746 15 6 0 0.489377 -1.405794 0.914327 16 6 0 -3.934346 -0.803643 0.467645 17 6 0 -3.417766 -0.208005 -1.772169 18 6 0 2.655994 -0.964092 1.077920 19 6 0 -5.274480 -0.974186 0.158666 20 6 0 -4.752305 -0.367952 -2.134257 21 6 0 -3.261224 2.458863 1.325382 22 6 0 2.411949 -1.233477 2.402318 23 6 0 -5.660313 -0.748653 -1.156154 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836357 3.584686 -0.383241 26 6 0 5.139644 -0.644940 1.221768 27 6 0 3.983058 -0.109429 -0.833030 28 6 0 6.342574 -0.258789 0.652483 29 6 0 5.180602 0.277881 -1.414170 30 6 0 6.368009 0.206156 -0.671385 31 6 0 7.605755 0.603560 -1.263684 32 1 0 -1.530974 -2.008812 1.069281 33 1 0 -0.331600 1.063823 1.198898 34 1 0 -1.765744 0.383476 2.000970 35 1 0 -0.133826 -2.135135 -1.652080 36 1 0 -1.794013 -2.674789 -1.327220 37 1 0 -0.424404 -3.511138 -0.570266 38 1 0 -0.985535 1.225450 -1.277854 39 1 0 -2.686367 0.083522 -2.517736 40 1 0 -5.988706 -1.269888 0.918395 41 1 0 -5.088729 -0.202486 -3.152006 42 1 0 -3.687356 2.035977 2.224070 43 1 0 3.095248 -1.209109 3.239877 44 1 0 -2.900798 4.328133 -1.165648 45 1 0 5.137252 -1.017212 2.241202 46 1 0 3.057630 -0.056167 -1.396370 47 1 0 7.264182 -0.319467 1.222287 48 1 0 5.204285 0.637562 -2.437902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545595 4.266736 6.301772 0.000000 5 N 4.998328 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058258 4.821105 7 N 5.869742 4.596699 6.344599 2.787310 1.350838 8 N 7.094569 4.644629 5.845471 4.734544 2.188142 9 N 9.345223 12.817377 15.677279 9.421966 11.092618 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391083 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983017 4.293813 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638721 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884009 3.516310 5.730072 4.167384 1.340765 22 C 1.712524 6.013819 10.143987 5.040178 5.810469 23 C 7.505984 3.595308 1.342733 4.996784 4.854506 24 C 3.975730 7.623874 11.078870 5.079831 6.603971 25 C 7.016541 5.125743 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753179 27 C 4.966852 8.027646 10.984763 4.782914 6.665054 28 C 6.077124 9.994914 13.481797 7.370041 8.774423 29 C 6.285557 9.388584 12.192014 5.954241 7.825653 30 C 6.759504 10.295021 13.392456 7.158054 8.809057 31 C 8.184049 11.681387 14.639031 8.382288 10.049138 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241502 3.883433 7.410397 2.565952 2.075255 34 H 3.293372 2.292779 6.379765 3.357273 2.058591 35 H 4.400757 4.958501 6.931692 2.533496 5.181169 36 H 4.822406 3.917734 5.456403 3.125733 5.120322 37 H 3.893471 4.631575 7.088354 3.855031 5.911125 38 H 5.145113 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331796 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780826 3.093378 5.749165 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073480 6.613407 44 H 7.958216 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009170 46 H 4.893373 7.393389 10.047601 3.846751 5.987042 47 H 6.780743 10.862279 14.484372 8.413377 9.692620 48 H 7.109461 9.856539 12.292799 6.111122 8.123832 6 7 8 9 10 6 N 0.000000 7 N 5.117103 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709217 12.825274 0.000000 10 C 3.191233 2.945106 4.383101 10.308159 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385378 1.549793 13 C 4.631447 3.311422 4.125856 11.733509 1.531781 14 C 3.005297 5.365023 6.865236 10.069472 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297934 12.858995 2.570162 17 C 5.440810 3.592126 4.418167 12.085076 2.544934 18 C 1.375826 5.982607 7.793740 6.859203 4.382413 19 C 6.832240 5.042155 4.744874 14.146703 3.860733 20 C 6.783158 4.579377 4.853435 13.434365 3.840038 21 C 6.065529 2.199277 1.324123 12.361038 3.507288 22 C 2.314959 6.420913 7.943117 7.768014 4.753071 23 C 7.360828 5.196050 4.986824 14.384307 4.326838 24 C 2.448988 6.709404 8.678439 5.391740 5.484829 25 C 6.430977 1.323532 1.353617 11.833182 4.039376 26 C 3.734773 7.909883 9.799282 4.832232 6.781741 27 C 2.828014 6.495933 8.632114 4.832473 5.530544 28 C 4.870194 8.771907 10.743134 3.509821 7.876749 29 C 4.212124 7.516079 9.685961 3.509863 6.824130 30 C 5.063493 8.598397 10.693872 2.592089 7.897784 31 C 6.457885 9.733062 11.845909 1.163537 9.214021 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999434 2.717552 4.209046 9.418692 2.165580 34 H 4.022890 3.298845 3.917527 11.048593 2.202773 35 H 2.764387 5.292333 7.051419 9.268762 2.819093 36 H 4.039510 5.460206 6.747534 11.021569 2.763158 37 H 3.252119 6.374537 7.830161 10.137732 3.497060 38 H 3.752393 1.945248 4.033683 9.615379 1.929747 39 H 5.199068 3.496014 4.751666 11.357903 2.709197 40 H 7.576663 5.867248 5.274353 15.005384 4.724256 41 H 7.518830 5.168709 5.456805 13.820758 4.711593 42 H 6.403170 3.227062 2.154185 12.973409 3.908260 43 H 3.358842 7.255788 8.682587 7.738169 5.766168 44 H 7.142407 2.102567 2.149676 12.020288 4.873402 45 H 4.093873 8.330760 10.071764 5.636194 7.082067 46 H 2.452307 5.728327 7.917544 5.653417 4.738618 47 H 5.836971 9.733189 11.646062 3.491064 8.862118 48 H 4.845918 7.644815 9.863996 3.491080 7.148826 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827702 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829181 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527763 6.982616 5.318028 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680285 8.288285 6.583086 4.722118 27 C 5.200663 5.763273 6.971333 5.365744 4.115779 28 C 7.344228 7.807107 9.382644 7.655733 5.970269 29 C 6.562274 7.035434 8.236773 6.632444 5.501296 30 C 7.522330 7.964637 9.362883 7.679848 6.298507 31 C 8.895491 9.287370 10.656657 8.982920 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861022 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636347 6.479510 41 H 5.623911 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711539 6.238397 5.568331 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883417 4.849158 46 H 4.546962 5.148570 6.111450 4.615908 3.709008 47 H 8.285560 8.718987 10.374761 8.627715 6.868256 48 H 7.027564 7.463092 8.476452 6.967835 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439876 4.090417 6.840419 4.147318 4.709916 22 C 6.648546 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232395 9.085559 25 C 4.602936 4.080645 7.279581 5.198213 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293013 10.057125 3.777476 11.649532 11.440026 29 C 9.369802 8.619524 3.758545 10.646607 9.979894 30 C 10.414202 9.856199 4.267154 11.731571 11.230805 31 C 11.753793 11.065045 5.695681 13.054226 12.426721 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612865 5.446800 5.718614 34 H 2.909153 4.161202 4.713781 4.189100 5.155996 35 H 4.550830 3.809529 4.075210 5.572515 4.968478 36 H 3.362106 2.986566 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348055 4.591085 7.110004 3.980696 5.089991 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483703 4.605613 7.994948 5.958420 5.139991 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525547 7.850909 47 H 11.234364 11.094288 4.655296 12.600715 12.476567 48 H 9.697105 8.688956 4.628184 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711879 8.835111 0.000000 24 C 7.860345 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000365 0.000000 26 C 8.956501 3.029917 11.059129 1.403617 9.169644 27 C 7.983389 3.768202 9.669934 1.403621 7.768734 28 C 10.003567 4.411548 12.148269 2.425144 10.004889 29 C 9.139270 4.951286 10.892465 2.426007 8.733236 30 C 10.088800 5.212543 12.075893 2.799651 9.809069 31 C 11.324162 6.617394 13.335239 4.228204 10.894953 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247281 3.775297 6.101355 4.631423 3.889952 34 H 2.645771 4.497637 5.139729 5.981885 4.132604 35 H 6.304816 4.871560 5.719294 4.864143 6.452129 36 H 5.961828 5.803185 4.322909 6.375279 6.415498 37 H 6.876186 4.697754 5.948893 5.370367 7.496880 38 H 3.671090 5.579685 5.075967 5.536594 3.129196 39 H 4.554367 7.206541 3.375023 7.309997 4.103257 40 H 4.637713 8.530789 2.164090 9.965481 5.932828 41 H 5.519923 9.390081 2.146725 9.746119 5.204028 42 H 1.080769 6.922616 4.803399 8.247928 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778302 8.578940 1.081216 45 H 9.135437 2.738614 11.322613 2.164559 9.573066 46 H 7.325382 4.029019 8.748701 2.148149 7.001523 47 H 10.886410 5.076619 13.148527 3.409852 10.947192 48 H 9.441625 5.892848 11.027418 3.411071 8.806764 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731919 4.911367 6.825868 6.150626 7.008446 34 H 7.024897 6.428316 8.244741 7.741193 8.563344 35 H 6.187824 4.660801 7.125689 5.841438 6.979776 36 H 7.661150 6.340335 8.715523 7.574370 8.680356 37 H 6.510384 5.573723 7.606897 6.817986 7.743731 38 H 6.874902 5.163981 7.722069 6.240010 7.448582 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190694 12.375521 11.514769 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279431 8.531347 10.408426 9.745172 10.622724 43 H 2.927559 4.311156 4.259442 5.312249 5.292628 44 H 9.750893 8.196955 10.477852 9.042972 10.156071 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323326 3.300967 0.000000 34 H 9.926298 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955262 2.501187 4.743116 4.520026 1.775663 37 H 9.049587 2.483867 4.905998 4.855766 1.774300 38 H 8.613781 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310393 4.507692 4.621279 3.491026 40 H 13.895346 4.521079 6.125989 4.662509 6.452566 41 H 12.859448 5.808589 6.569946 6.159443 5.525936 42 H 11.905906 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263123 5.934280 44 H 11.147633 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943521 7.047765 6.647680 46 H 4.597639 5.563052 4.413239 5.916092 3.817445 47 H 2.673705 8.957236 7.720748 9.090658 8.141816 48 H 2.673388 8.041601 6.637321 8.267373 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133992 4.672332 2.394606 0.000000 40 H 4.961047 6.180677 6.006825 4.954207 0.000000 41 H 4.505250 6.274431 4.731559 2.501089 4.303193 42 H 6.195783 7.016099 4.496694 5.224824 4.234353 43 H 6.849195 5.674899 6.556658 8.261239 9.376097 44 H 7.091686 8.242644 3.647940 4.459916 6.724303 45 H 7.970171 6.712379 7.409575 9.223237 11.207168 46 H 5.513656 4.974317 4.243086 5.854099 9.416340 47 H 9.700435 8.515537 8.757586 10.637838 13.290399 48 H 7.821858 7.237535 6.324966 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432973 7.587237 0.000000 44 H 5.409174 4.166875 9.274819 0.000000 45 H 11.589700 9.337877 2.281218 10.236678 0.000000 46 H 8.334677 7.935962 4.777601 7.401229 4.298879 47 H 13.105058 11.246683 4.716158 11.429315 2.459445 48 H 10.351896 10.136608 6.332093 8.996183 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695864194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153278264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2131 1022. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001184 -0.000001794 -0.000001586 2 9 0.000000775 -0.000001189 0.000000952 3 9 -0.000000667 0.000000868 0.000002714 4 8 -0.000000697 0.000000715 0.000000439 5 7 0.000000468 -0.000000696 0.000002217 6 7 0.000000257 -0.000000139 -0.000001392 7 7 -0.000000191 0.000000055 0.000002544 8 7 0.000000260 -0.000000401 0.000003805 9 7 -0.000000776 0.000001252 -0.000003434 10 6 0.000000142 -0.000000073 0.000000708 11 6 0.000000140 -0.000000059 -0.000000523 12 6 0.000000506 -0.000000595 0.000001159 13 6 -0.000000126 0.000000339 0.000000967 14 6 -0.000000359 0.000000406 -0.000001329 15 6 0.000000411 -0.000000615 -0.000000900 16 6 0.000000159 -0.000000455 0.000001642 17 6 -0.000000883 0.000001114 0.000001437 18 6 0.000000316 -0.000000766 -0.000001889 19 6 0.000000186 -0.000000171 0.000001938 20 6 -0.000001041 0.000001306 0.000002057 21 6 0.000000715 -0.000000830 0.000003220 22 6 0.000001265 -0.000001545 -0.000001861 23 6 -0.000000486 0.000000777 0.000001994 24 6 0.000000339 -0.000000301 -0.000002160 25 6 -0.000000378 0.000000276 0.000004145 26 6 0.000000737 -0.000000765 -0.000002823 27 6 -0.000000369 0.000000691 -0.000002098 28 6 0.000000260 -0.000000418 -0.000003087 29 6 -0.000000585 0.000000952 -0.000002111 30 6 -0.000000246 0.000000537 -0.000002948 31 6 -0.000000844 0.000000849 -0.000003002 32 1 0.000000565 -0.000000736 -0.000000597 33 1 0.000000531 -0.000000771 0.000000907 34 1 0.000000885 -0.000001398 0.000001098 35 1 -0.000000722 0.000001096 -0.000001321 36 1 -0.000000586 0.000000841 -0.000000893 37 1 -0.000000232 0.000000379 -0.000002076 38 1 -0.000000605 0.000000851 0.000001316 39 1 -0.000001111 0.000001614 0.000001372 40 1 0.000000438 -0.000000688 0.000002010 41 1 -0.000001471 0.000001997 0.000002285 42 1 0.000000973 -0.000001490 0.000003143 43 1 0.000001590 -0.000002090 -0.000002228 44 1 -0.000000545 0.000000663 0.000004237 45 1 0.000001038 -0.000001458 -0.000003024 46 1 -0.000000628 0.000000946 -0.000001426 47 1 0.000000571 -0.000000747 -0.000003591 48 1 -0.000001163 0.000001667 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 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= 1.13D-10 DEPred=-3.02D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.74098761D-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: 0.49586 0.50414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 -0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 -0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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=-2.373012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632814 2.627170 2 9 0 -3.562657 -1.018499 1.751308 3 9 0 -6.953593 -0.906294 -1.480984 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139035 1.986197 0.764129 6 7 0 1.556389 -1.068331 0.257607 7 7 0 -1.855447 2.696738 -0.349187 8 7 0 -3.726646 3.486160 0.631571 9 7 0 8.613798 0.927585 -1.746027 10 6 0 -1.497873 -0.216080 -0.101657 11 6 0 -0.873043 -1.582434 0.305175 12 6 0 -1.382059 0.793754 1.068249 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888740 15 6 0 0.489372 -1.405810 0.914327 16 6 0 -3.934345 -0.803634 0.467655 17 6 0 -3.417774 -0.208020 -1.772168 18 6 0 2.655989 -0.964106 1.077920 19 6 0 -5.274483 -0.974170 0.158684 20 6 0 -4.752316 -0.367962 -2.134247 21 6 0 -3.261189 2.458882 1.325368 22 6 0 2.411947 -1.233506 2.402316 23 6 0 -5.660321 -0.748646 -1.156136 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836327 3.584685 -0.383269 26 6 0 5.139641 -0.644971 1.221761 27 6 0 3.983044 -0.109386 -0.833011 28 6 0 6.342569 -0.258804 0.652481 29 6 0 5.180585 0.277939 -1.414146 30 6 0 6.367997 0.206186 -0.671371 31 6 0 7.605740 0.603606 -1.263664 32 1 0 -1.530980 -2.008817 1.069283 33 1 0 -0.331583 1.063812 1.198874 34 1 0 -1.765729 0.383482 2.000956 35 1 0 -0.133831 -2.135165 -1.652075 36 1 0 -1.794022 -2.674806 -1.327216 37 1 0 -0.424421 -3.511159 -0.570253 38 1 0 -0.985533 1.225425 -1.277878 39 1 0 -2.686376 0.083495 -2.517741 40 1 0 -5.988707 -1.269860 0.918420 41 1 0 -5.088744 -0.202502 -3.151996 42 1 0 -3.687316 2.036011 2.224065 43 1 0 3.095248 -1.209143 3.239873 44 1 0 -2.900768 4.328126 -1.165683 45 1 0 5.137254 -1.017278 2.241182 46 1 0 3.057612 -0.056102 -1.396344 47 1 0 7.264181 -0.319505 1.222277 48 1 0 5.204263 0.637655 -2.437867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998346 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687276 3.058257 4.821085 7 N 5.869763 4.596698 6.344597 2.787308 1.350838 8 N 7.094586 4.644636 5.845488 4.734548 2.188142 9 N 9.345221 12.817357 15.677278 9.421954 11.092563 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997057 15 C 1.749178 4.155658 7.834843 2.983023 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516317 5.730085 4.167388 1.340764 22 C 1.712524 6.013812 10.143985 5.040191 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623861 11.078869 5.079830 6.603944 25 C 7.016561 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453844 7.753167 27 C 4.966851 8.027627 10.984761 4.782900 6.664997 28 C 6.077123 9.994902 13.481797 7.370042 8.774401 29 C 6.285555 9.388565 12.192013 5.954226 7.825591 30 C 6.759503 10.295004 13.392455 7.158047 8.809012 31 C 8.184047 11.681369 14.639030 8.382279 10.049087 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241524 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400748 4.958509 6.931707 2.533496 5.181169 36 H 4.822400 3.917746 5.456414 3.125725 5.120323 37 H 3.893456 4.631580 7.088360 3.855031 5.911126 38 H 5.145131 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093391 5.749184 4.832937 2.128630 43 H 2.449392 6.824945 11.106639 6.073494 6.613413 44 H 7.958236 6.126445 6.627516 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959303 8.009178 46 H 4.893372 7.393368 10.047598 3.846726 5.986967 47 H 6.780742 10.862269 14.484373 8.413382 9.692607 48 H 7.109460 9.856516 12.292797 6.111100 8.123753 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602976 10.709162 12.825203 0.000000 10 C 3.191225 2.945105 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571971 2.419622 3.596779 10.385337 1.549793 13 C 4.631443 3.311421 4.125868 11.733499 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418182 12.085074 2.544934 18 C 1.375826 5.982597 7.793723 6.859202 4.382410 19 C 6.832237 5.042153 4.744888 14.146693 3.860733 20 C 6.783159 4.579375 4.853453 13.434365 3.840038 21 C 6.065509 2.199277 1.324123 12.360973 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384304 4.326838 24 C 2.448988 6.709381 8.678407 5.391739 5.484821 25 C 6.430959 1.323532 1.353616 11.833117 4.039379 26 C 3.734772 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495875 8.632049 4.832472 5.530526 28 C 4.870193 8.771889 10.743104 3.509821 7.876743 29 C 4.212126 7.516015 9.685887 3.509862 6.824111 30 C 5.063493 8.598353 10.693816 2.592089 7.897771 31 C 6.457885 9.733012 11.845843 1.163537 9.214006 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999409 2.717554 4.209044 9.418643 2.165580 34 H 4.022872 3.298845 3.917526 11.048552 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021585 2.763157 37 H 3.252133 6.374535 7.830169 10.137765 3.497060 38 H 3.752385 1.945246 4.033686 9.615353 1.929747 39 H 5.199068 3.496014 4.751680 11.357903 2.709196 40 H 7.576659 5.867246 5.274365 15.005372 4.724257 41 H 7.518833 5.168708 5.456823 13.820764 4.711593 42 H 6.403150 3.227062 2.154185 12.973343 3.908267 43 H 3.358842 7.255801 8.682589 7.738165 5.766174 44 H 7.142391 2.102567 2.149676 12.020220 4.873405 45 H 4.093869 8.330774 10.071768 5.636194 7.082070 46 H 2.452312 5.728247 7.917463 5.653417 4.738592 47 H 5.836970 9.733182 11.646042 3.491063 8.862115 48 H 4.845921 7.644731 9.863902 3.491079 7.148801 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404089 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851560 5.829179 20 C 4.740726 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401066 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527740 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763227 6.971322 5.365768 4.115780 28 C 7.344227 7.807088 9.382640 7.655737 5.970268 29 C 6.562277 7.035386 8.236762 6.632468 5.501298 30 C 7.522331 7.964602 9.362875 7.679863 6.298507 31 C 8.895492 9.287330 10.656648 8.982937 7.708701 32 H 1.094781 2.806525 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076981 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636357 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238409 5.568327 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339652 6.867099 8.570007 6.883404 4.849155 46 H 4.546967 5.148510 6.111434 4.615945 3.709011 47 H 8.285558 8.718976 10.374759 8.627713 6.868255 48 H 7.027568 7.463032 8.476437 6.967869 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090430 6.840400 4.147331 4.709930 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232389 9.085561 25 C 4.602941 4.080654 7.279568 5.198219 4.728674 26 C 9.106650 9.076557 2.508199 10.473418 10.449418 27 C 8.053494 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057127 3.777475 11.649527 11.440028 29 C 9.369789 8.619520 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731562 11.230806 31 C 11.753780 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612848 5.446800 5.718615 34 H 2.909150 4.161200 4.713765 4.189097 5.155994 35 H 4.550840 3.809540 4.075211 5.572528 4.968491 36 H 3.362117 2.986567 5.339829 4.148936 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591100 7.109983 3.980714 5.090009 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605621 7.994937 5.958424 5.139999 45 H 9.245807 9.484217 2.740926 10.618046 10.833724 46 H 7.274666 6.488062 2.666037 8.525536 7.850907 47 H 11.234359 11.094291 4.655296 12.600710 12.476570 48 H 9.697089 8.688949 4.628184 10.915318 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860312 2.536345 9.745382 0.000000 25 C 2.089828 7.649760 5.229725 8.000337 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983327 3.768200 9.669930 1.403621 7.768672 28 C 10.003538 4.411548 12.148268 2.425143 10.004865 29 C 9.139202 4.951283 10.892461 2.426007 8.733165 30 C 10.088747 5.212542 12.075890 2.799651 9.809018 31 C 11.324102 6.617391 13.335236 4.228203 10.894893 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631393 3.889952 34 H 2.645771 4.497635 5.139726 5.981861 4.132603 35 H 6.304824 4.871556 5.719308 4.864149 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697750 5.948898 5.370384 7.496884 38 H 3.671092 5.579698 5.075966 5.536586 3.129197 39 H 4.554378 7.206549 3.375023 7.309999 4.103266 40 H 4.637724 8.530783 2.164090 9.965473 5.932833 41 H 5.519937 9.390086 2.146725 9.746124 5.204038 42 H 1.080769 6.922609 4.803417 8.247894 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478638 5.778308 8.578914 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573077 46 H 7.325306 4.029017 8.748696 2.148149 7.001441 47 H 10.886389 5.076619 13.148527 3.409852 10.947180 48 H 9.441540 5.892846 11.027413 3.411071 8.806671 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512775 8.386296 33 H 5.731907 4.911309 6.825845 6.150567 7.008402 34 H 7.024884 6.428272 8.244721 7.741147 8.563309 35 H 6.187820 4.660826 7.125690 5.841464 6.979789 36 H 7.661148 6.340356 8.715525 7.574392 8.680368 37 H 6.510386 5.573764 7.606907 6.818029 7.743759 38 H 6.874905 5.163950 7.722065 6.239977 7.448563 39 H 8.704084 6.881619 9.575454 7.946371 9.241526 40 H 11.150006 10.190684 12.375513 11.514758 12.545687 41 H 11.133076 9.363958 12.047910 10.426412 11.729341 42 H 9.279409 8.531287 10.408393 9.745105 10.622670 43 H 2.927560 4.311152 4.259440 5.312244 5.292624 44 H 9.750885 8.196893 10.477830 9.042899 10.156019 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323279 3.300970 0.000000 34 H 9.926260 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520029 1.775663 37 H 9.049618 2.483865 4.905996 4.855765 1.774300 38 H 8.613757 4.033237 2.566723 3.473950 3.486973 39 H 10.381275 4.310388 4.507693 4.621277 3.491034 40 H 13.895335 4.521078 6.125989 4.662506 6.452579 41 H 12.859453 5.808584 6.569947 6.159441 5.525950 42 H 11.905845 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590771 5.263124 5.934275 44 H 11.147571 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842649 5.943527 7.047767 6.647664 46 H 4.597639 5.563056 4.413163 5.916038 3.817487 47 H 2.673705 8.957234 7.720735 9.090644 8.141811 48 H 2.673388 8.041605 6.637249 8.267318 6.066402 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394605 0.000000 40 H 4.961062 6.180684 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224837 4.234370 43 H 6.849192 5.674892 6.556673 8.261247 9.376090 44 H 7.091688 8.242646 3.647940 4.459924 6.724307 45 H 7.970159 6.712364 7.409589 9.223244 11.207163 46 H 5.513687 4.974374 4.243037 5.854094 9.416328 47 H 9.700433 8.515539 8.757588 10.637844 13.290393 48 H 7.821888 7.237590 6.324920 7.910477 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432978 7.587230 0.000000 44 H 5.409184 4.166874 9.274830 0.000000 45 H 11.589705 9.337874 2.281224 10.236692 0.000000 46 H 8.334679 7.935890 4.777596 7.401145 4.298879 47 H 13.105064 11.246658 4.716159 11.429305 2.459446 48 H 10.351900 10.136527 6.332087 8.996085 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698663797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156078325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001268 -0.000001741 -0.000001399 2 9 0.000000853 -0.000001218 0.000001076 3 9 -0.000000658 0.000000884 0.000002694 4 8 -0.000000547 0.000000762 0.000000572 5 7 0.000000273 -0.000000517 0.000002367 6 7 0.000000125 -0.000000185 -0.000001422 7 7 -0.000000124 0.000000225 0.000002649 8 7 0.000000249 -0.000000523 0.000004147 9 7 -0.000000850 0.000001212 -0.000003389 10 6 -0.000000039 0.000000036 0.000000591 11 6 0.000000169 -0.000000240 -0.000000628 12 6 0.000000524 -0.000000752 0.000001207 13 6 -0.000000195 0.000000266 0.000001139 14 6 -0.000000378 0.000000570 -0.000001264 15 6 0.000000459 -0.000000590 -0.000001121 16 6 0.000000204 -0.000000356 0.000001286 17 6 -0.000000815 0.000001115 0.000001493 18 6 0.000000540 -0.000000692 -0.000001875 19 6 0.000000083 -0.000000180 0.000001841 20 6 -0.000000989 0.000001336 0.000002025 21 6 0.000000588 -0.000000921 0.000003178 22 6 0.000001125 -0.000001566 -0.000001876 23 6 -0.000000524 0.000000676 0.000002218 24 6 0.000000276 -0.000000288 -0.000002194 25 6 -0.000000187 0.000000193 0.000003672 26 6 0.000000563 -0.000000757 -0.000002802 27 6 -0.000000391 0.000000566 -0.000001903 28 6 0.000000306 -0.000000386 -0.000003066 29 6 -0.000000691 0.000000969 -0.000002244 30 6 -0.000000333 0.000000492 -0.000002822 31 6 -0.000000488 0.000000939 -0.000003185 32 1 0.000000536 -0.000000736 -0.000000571 33 1 0.000000559 -0.000000805 0.000000883 34 1 0.000000946 -0.000001346 0.000001102 35 1 -0.000000746 0.000001068 -0.000001308 36 1 -0.000000578 0.000000839 -0.000000888 37 1 -0.000000220 0.000000360 -0.000002085 38 1 -0.000000606 0.000000821 0.000001300 39 1 -0.000001177 0.000001615 0.000001345 40 1 0.000000461 -0.000000687 0.000001997 41 1 -0.000001467 0.000002006 0.000002275 42 1 0.000001041 -0.000001508 0.000003066 43 1 0.000001546 -0.000002111 -0.000002218 44 1 -0.000000588 0.000000733 0.000004225 45 1 0.000001075 -0.000001423 -0.000003053 46 1 -0.000000643 0.000000933 -0.000001448 47 1 0.000000600 -0.000000733 -0.000003582 48 1 -0.000001135 0.000001642 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001463 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 0.000000017 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= -7.46D-11 DEPred=-2.37D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.95454058D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.675395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632793 2.627173 2 9 0 -3.562661 -1.018511 1.751301 3 9 0 -6.953586 -0.906302 -1.481003 4 8 0 -0.769908 0.275809 -1.203408 5 7 0 -2.139050 1.986197 0.764145 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855459 2.696747 -0.349165 8 7 0 -3.726672 3.486147 0.631585 9 7 0 8.613809 0.927546 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582426 0.305175 12 6 0 -1.382069 0.793756 1.068261 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536138 -0.888745 15 6 0 0.489375 -1.405800 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208010 -1.772169 18 6 0 2.655992 -0.964097 1.077920 19 6 0 -5.274481 -0.974181 0.158672 20 6 0 -4.752309 -0.367955 -2.134254 21 6 0 -3.261211 2.458870 1.325378 22 6 0 2.411948 -1.233488 2.402317 23 6 0 -5.660316 -0.748650 -1.156148 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836347 3.584686 -0.383249 26 6 0 5.139642 -0.644947 1.221767 27 6 0 3.983054 -0.109418 -0.833025 28 6 0 6.342572 -0.258791 0.652483 29 6 0 5.180597 0.277898 -1.414163 30 6 0 6.368005 0.206166 -0.671380 31 6 0 7.605750 0.603575 -1.263678 32 1 0 -1.530976 -2.008814 1.069282 33 1 0 -0.331594 1.063819 1.198891 34 1 0 -1.765740 0.383478 2.000965 35 1 0 -0.133827 -2.135145 -1.652078 36 1 0 -1.794016 -2.674795 -1.327220 37 1 0 -0.424410 -3.511145 -0.570262 38 1 0 -0.985535 1.225442 -1.277862 39 1 0 -2.686370 0.083514 -2.517738 40 1 0 -5.988707 -1.269879 0.918403 41 1 0 -5.088734 -0.202490 -3.152002 42 1 0 -3.687341 2.035989 2.224070 43 1 0 3.095248 -1.209122 3.239875 44 1 0 -2.900788 4.328131 -1.165659 45 1 0 5.137252 -1.017229 2.241197 46 1 0 3.057625 -0.056151 -1.396363 47 1 0 7.264181 -0.319474 1.222285 48 1 0 5.204278 0.637588 -2.437892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869750 4.596699 6.344597 2.787309 1.350838 8 N 7.094575 4.644633 5.845478 4.734546 2.188142 9 N 9.345223 12.817371 15.677278 9.421962 11.092600 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593724 2.916477 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255242 9.944618 4.298677 5.638716 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884014 3.516314 5.730078 4.167386 1.340765 22 C 1.712524 6.013817 10.143986 5.040183 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603962 25 C 7.016548 5.125745 6.190775 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453840 7.753173 27 C 4.966852 8.027640 10.984762 4.782910 6.665036 28 C 6.077124 9.994910 13.481797 7.370041 8.774414 29 C 6.285556 9.388578 12.192014 5.954237 7.825634 30 C 6.759504 10.295016 13.392455 7.158052 8.809042 31 C 8.184048 11.681381 14.639031 8.382285 10.049121 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241510 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058590 35 H 4.400754 4.958504 6.931698 2.533496 5.181169 36 H 4.822404 3.917738 5.456408 3.125730 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832821 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780831 3.093385 5.749173 4.832934 2.128630 43 H 2.449392 6.824950 11.106640 6.073485 6.613409 44 H 7.958223 6.126444 6.627512 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959295 8.009170 46 H 4.893373 7.393383 10.047600 3.846744 5.987020 47 H 6.780742 10.862275 14.484372 8.413379 9.692614 48 H 7.109461 9.856532 12.292799 6.111116 8.123808 6 7 8 9 10 6 N 0.000000 7 N 5.117097 0.000000 8 N 6.985260 2.255318 0.000000 9 N 7.602976 10.709198 12.825250 0.000000 10 C 3.191230 2.945105 4.383104 10.308154 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571984 2.419622 3.596779 10.385364 1.549793 13 C 4.631446 3.311421 4.125861 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858990 2.570162 17 C 5.440810 3.592125 4.418173 12.085075 2.544934 18 C 1.375826 5.982604 7.793734 6.859203 4.382412 19 C 6.832239 5.042154 4.744880 14.146700 3.860733 20 C 6.783158 4.579375 4.853442 13.434365 3.840038 21 C 6.065522 2.199277 1.324123 12.361015 3.507290 22 C 2.314959 6.420916 7.943117 7.768014 4.753073 23 C 7.360828 5.196048 4.986831 14.384306 4.326838 24 C 2.448988 6.709396 8.678428 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833160 4.039377 26 C 3.734773 7.909880 9.799274 4.832232 6.781740 27 C 2.828015 6.495916 8.632094 4.832472 5.530539 28 C 4.870194 8.771900 10.743122 3.509821 7.876747 29 C 4.212124 7.516059 9.685938 3.509862 6.824124 30 C 5.063493 8.598382 10.693853 2.592089 7.897780 31 C 6.457885 9.733046 11.845886 1.163537 9.214016 32 H 3.327939 4.925402 5.933571 10.930001 2.141519 33 H 2.999426 2.717553 4.209045 9.418676 2.165580 34 H 4.022884 3.298845 3.917526 11.048580 2.202772 35 H 2.764388 5.292332 7.051424 9.268768 2.819094 36 H 4.039512 5.460204 6.747539 11.021574 2.763157 37 H 3.252124 6.374536 7.830164 10.137743 3.497060 38 H 3.752390 1.945247 4.033684 9.615370 1.929747 39 H 5.199068 3.496013 4.751671 11.357903 2.709197 40 H 7.576662 5.867247 5.274358 15.005380 4.724256 41 H 7.518831 5.168708 5.456812 13.820760 4.711593 42 H 6.403163 3.227062 2.154185 12.973386 3.908263 43 H 3.358842 7.255793 8.682587 7.738168 5.766170 44 H 7.142401 2.102567 2.149676 12.020265 4.873403 45 H 4.093872 8.330762 10.071762 5.636194 7.082068 46 H 2.452308 5.728304 7.917520 5.653417 4.738610 47 H 5.836971 9.733185 11.646052 3.491064 8.862117 48 H 4.845919 7.644790 9.863967 3.491079 7.148818 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404098 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527756 6.982614 5.318031 3.578032 25 C 5.570238 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763259 6.971330 5.365751 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562275 7.035419 8.236770 6.632451 5.501297 30 C 7.522330 7.964625 9.362880 7.679853 6.298507 31 C 8.895492 9.287356 10.656654 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867094 8.570006 6.883414 4.849157 46 H 4.546963 5.148553 6.111445 4.615918 3.709009 47 H 8.285560 8.718982 10.374760 8.627715 6.868256 48 H 7.027565 7.463074 8.476448 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090422 6.840412 4.147324 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232394 9.085560 25 C 4.602938 4.080648 7.279576 5.198216 4.728668 26 C 9.106653 9.076555 2.508199 10.473420 10.449416 27 C 8.053503 7.460824 2.478564 9.350574 8.835531 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369798 8.619523 3.758545 10.646604 9.979894 30 C 10.414198 9.856198 4.267154 11.731568 11.230806 31 C 11.753789 11.065044 5.695680 13.054223 12.426721 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612859 5.446800 5.718614 34 H 2.909151 4.161201 4.713776 4.189098 5.155995 35 H 4.550833 3.809533 4.075210 5.572520 4.968483 36 H 3.362110 2.986567 5.339828 4.148928 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572830 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591091 7.109997 3.980704 5.089999 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994944 5.958421 5.139993 45 H 9.245808 9.484214 2.740927 10.618048 10.833722 46 H 7.274677 6.488067 2.666037 8.525544 7.850909 47 H 11.234362 11.094288 4.655296 12.600713 12.476568 48 H 9.697100 8.688954 4.628185 10.915326 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860333 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229721 8.000355 0.000000 26 C 8.956493 3.029916 11.059129 1.403617 9.169639 27 C 7.983369 3.768202 9.669933 1.403621 7.768715 28 C 10.003555 4.411548 12.148268 2.425143 10.004879 29 C 9.139248 4.951285 10.892464 2.426007 8.733214 30 C 10.088782 5.212543 12.075892 2.799651 9.809052 31 C 11.324141 6.617393 13.335238 4.228203 10.894932 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775298 6.101354 4.631413 3.889952 34 H 2.645771 4.497637 5.139727 5.981877 4.132604 35 H 6.304820 4.871558 5.719300 4.864144 6.452132 36 H 5.961833 5.803184 4.322913 6.375281 6.415500 37 H 6.876189 4.697752 5.948895 5.370373 7.496882 38 H 3.671091 5.579690 5.075966 5.536592 3.129197 39 H 4.554372 7.206544 3.375023 7.309997 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519929 9.390083 2.146725 9.746121 5.204032 42 H 1.080769 6.922614 4.803407 8.247916 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778304 8.578931 1.081216 45 H 9.135435 2.738614 11.322612 2.164559 9.573067 46 H 7.325360 4.029019 8.748700 2.148149 7.001499 47 H 10.886400 5.076619 13.148527 3.409852 10.947185 48 H 9.441599 5.892848 11.027417 3.411071 8.806736 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911350 6.825859 6.150608 7.008431 34 H 7.024892 6.428303 8.244734 7.741179 8.563333 35 H 6.187823 4.660808 7.125690 5.841446 6.979780 36 H 7.661150 6.340341 8.715524 7.574376 8.680360 37 H 6.510386 5.573736 7.606902 6.817999 7.743741 38 H 6.874903 5.163972 7.722067 6.240000 7.448576 39 H 8.704080 6.881620 9.575451 7.946372 9.241525 40 H 11.150010 10.190691 12.375518 11.514766 12.545694 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279422 8.531328 10.408413 9.745150 10.622705 43 H 2.927559 4.311155 4.259441 5.312248 5.292627 44 H 9.750888 8.196936 10.477843 9.042949 10.156053 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323310 3.300968 0.000000 34 H 9.926286 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049597 2.483866 4.905997 4.855766 1.774300 38 H 8.613773 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621278 3.491029 40 H 13.895343 4.521079 6.125989 4.662508 6.452571 41 H 12.859449 5.808588 6.569946 6.159442 5.525942 42 H 11.905885 4.726932 3.641036 2.544233 6.711955 43 H 6.626649 5.172324 4.590765 5.263124 5.934278 44 H 11.147612 6.857713 4.779915 5.184219 7.047454 45 H 4.583081 6.842652 5.943520 7.047764 6.647676 46 H 4.597639 5.563053 4.413216 5.916076 3.817457 47 H 2.673705 8.957235 7.720742 9.090652 8.141815 48 H 2.673388 8.041602 6.637300 8.267356 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133990 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195791 7.016104 4.496695 5.224829 4.234361 43 H 6.849194 5.674896 6.556663 8.261242 9.376095 44 H 7.091687 8.242645 3.647940 4.459918 6.724305 45 H 7.970169 6.712376 7.409579 9.223239 11.207166 46 H 5.513664 4.974333 4.243072 5.854098 9.416336 47 H 9.700435 8.515540 8.757586 10.637840 13.290397 48 H 7.821866 7.237552 6.324953 7.910480 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432975 7.587234 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589702 9.337873 2.281219 10.236680 0.000000 46 H 8.334678 7.935940 4.777600 7.401205 4.298879 47 H 13.105060 11.246671 4.716158 11.429309 2.459445 48 H 10.351898 10.136583 6.332092 8.996154 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696138411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153552714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2573. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2741 1905. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3400 3140. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001207 -0.000001767 -0.000001493 2 9 0.000000812 -0.000001194 0.000000985 3 9 -0.000000660 0.000000880 0.000002710 4 8 -0.000000627 0.000000744 0.000000493 5 7 0.000000498 -0.000000639 0.000002211 6 7 0.000000207 -0.000000147 -0.000001366 7 7 -0.000000258 0.000000163 0.000002651 8 7 0.000000257 -0.000000349 0.000003902 9 7 -0.000000840 0.000001229 -0.000003396 10 6 0.000000079 -0.000000008 0.000000664 11 6 0.000000183 -0.000000143 -0.000000564 12 6 0.000000499 -0.000000675 0.000001195 13 6 -0.000000140 0.000000301 0.000001058 14 6 -0.000000365 0.000000494 -0.000001297 15 6 0.000000435 -0.000000617 -0.000001028 16 6 0.000000205 -0.000000421 0.000001553 17 6 -0.000000894 0.000001118 0.000001413 18 6 0.000000448 -0.000000726 -0.000001879 19 6 0.000000104 -0.000000173 0.000001881 20 6 -0.000001008 0.000001318 0.000002048 21 6 0.000000636 -0.000000885 0.000003207 22 6 0.000001225 -0.000001546 -0.000001924 23 6 -0.000000512 0.000000732 0.000002065 24 6 0.000000272 -0.000000303 -0.000002178 25 6 -0.000000259 0.000000171 0.000003916 26 6 0.000000597 -0.000000771 -0.000002829 27 6 -0.000000399 0.000000606 -0.000001935 28 6 0.000000286 -0.000000442 -0.000002976 29 6 -0.000000750 0.000000973 -0.000002236 30 6 -0.000000363 0.000000495 -0.000002831 31 6 -0.000000460 0.000000952 -0.000003196 32 1 0.000000536 -0.000000737 -0.000000581 33 1 0.000000542 -0.000000793 0.000000894 34 1 0.000000914 -0.000001377 0.000001101 35 1 -0.000000736 0.000001082 -0.000001313 36 1 -0.000000592 0.000000838 -0.000000895 37 1 -0.000000224 0.000000361 -0.000002079 38 1 -0.000000598 0.000000833 0.000001312 39 1 -0.000001135 0.000001608 0.000001359 40 1 0.000000448 -0.000000685 0.000002013 41 1 -0.000001462 0.000001997 0.000002291 42 1 0.000000987 -0.000001523 0.000003156 43 1 0.000001560 -0.000002103 -0.000002227 44 1 -0.000000574 0.000000692 0.000004243 45 1 0.000001068 -0.000001451 -0.000003053 46 1 -0.000000624 0.000000954 -0.000001435 47 1 0.000000608 -0.000000745 -0.000003598 48 1 -0.000001132 0.000001678 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001464 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 0.000000039 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= 4.96D-11 DEPred=-3.68D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.11943968D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00004 0.00004 -2.96780 D90 0.17578 0.00000 0.00000 0.00004 0.00004 0.17582 D91 0.18829 0.00000 0.00000 0.00005 0.00005 0.18834 D92 -2.95127 0.00000 0.00000 0.00005 0.00005 -2.95122 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.009324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632842 2.627167 2 9 0 -3.562653 -1.018483 1.751316 3 9 0 -6.953603 -0.906284 -1.480961 4 8 0 -0.769912 0.275769 -1.203436 5 7 0 -2.139017 1.986197 0.764107 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855432 2.696727 -0.349217 8 7 0 -3.726613 3.486176 0.631553 9 7 0 8.613783 0.927636 -1.746006 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582445 0.305176 12 6 0 -1.382047 0.793752 1.068233 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536169 -0.888734 15 6 0 0.489369 -1.405822 0.914326 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417780 -0.208034 -1.772167 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974157 0.158700 20 6 0 -4.752325 -0.367971 -2.134239 21 6 0 -3.261160 2.458899 1.325354 22 6 0 2.411946 -1.233529 2.402314 23 6 0 -5.660328 -0.748641 -1.156120 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836303 3.584684 -0.383296 26 6 0 5.139639 -0.645002 1.221753 27 6 0 3.983031 -0.109344 -0.832994 28 6 0 6.342565 -0.258823 0.652478 29 6 0 5.180570 0.277995 -1.414124 30 6 0 6.367986 0.206211 -0.671359 31 6 0 7.605727 0.603645 -1.263648 32 1 0 -1.530986 -2.008820 1.069286 33 1 0 -0.331569 1.063804 1.198853 34 1 0 -1.765717 0.383488 2.000944 35 1 0 -0.133834 -2.135191 -1.652070 36 1 0 -1.794029 -2.674821 -1.327211 37 1 0 -0.424434 -3.511177 -0.570240 38 1 0 -0.985530 1.225403 -1.277899 39 1 0 -2.686383 0.083470 -2.517745 40 1 0 -5.988708 -1.269836 0.918442 41 1 0 -5.088757 -0.202518 -3.151987 42 1 0 -3.687284 2.036040 2.224058 43 1 0 3.095248 -1.209171 3.239870 44 1 0 -2.900743 4.328119 -1.165716 45 1 0 5.137257 -1.017345 2.241161 46 1 0 3.057595 -0.056037 -1.396318 47 1 0 7.264181 -0.319547 1.222265 48 1 0 5.204242 0.637744 -2.437833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545624 4.266738 6.301769 0.000000 5 N 4.998362 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332747 8.687276 3.058255 4.821069 7 N 5.869781 4.596698 6.344595 2.787307 1.350838 8 N 7.094601 4.644642 5.845501 4.734551 2.188142 9 N 9.345220 12.817341 15.677277 9.421945 11.092517 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593751 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110103 6.391099 2.829679 4.997057 15 C 1.749178 4.155655 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255228 9.944616 4.298683 5.638695 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884037 3.516324 5.730096 4.167392 1.340764 22 C 1.712524 6.013807 10.143984 5.040202 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623851 11.078869 5.079830 6.603921 25 C 7.016578 5.125749 6.190785 3.986417 2.087559 26 C 4.702747 8.726386 12.394331 6.453849 7.753160 27 C 4.966850 8.027611 10.984759 4.782887 6.664945 28 C 6.077122 9.994893 13.481797 7.370044 8.774384 29 C 6.285554 9.388547 12.192011 5.954212 7.825536 30 C 6.759501 10.294990 13.392454 7.158040 8.808974 31 C 8.184046 11.681353 14.639030 8.382271 10.049044 32 H 2.797422 2.360848 6.092956 3.311170 4.052530 33 H 3.241544 3.883432 7.410397 2.565957 2.075255 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400741 4.958515 6.931719 2.533495 5.181169 36 H 4.822394 3.917757 5.456424 3.125719 5.120324 37 H 3.893442 4.631583 7.088365 3.855030 5.911126 38 H 5.145147 4.566479 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044372 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093400 5.749198 4.832942 2.128631 43 H 2.449393 6.824940 11.106637 6.073507 6.613419 44 H 7.958253 6.126447 6.627521 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959313 8.009189 46 H 4.893371 7.393348 10.047595 3.846702 5.986897 47 H 6.780742 10.862262 14.484373 8.413387 9.692601 48 H 7.109459 9.856496 12.292796 6.111079 8.123682 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709116 12.825143 0.000000 10 C 3.191219 2.945104 4.383112 10.308130 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556550 12 C 3.571955 2.419622 3.596780 10.385302 1.549793 13 C 4.631440 3.311420 4.125877 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069505 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297955 12.858971 2.570163 17 C 5.440810 3.592124 4.418193 12.085071 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042152 4.744898 14.146686 3.860733 20 C 6.783160 4.579374 4.853466 13.434365 3.840038 21 C 6.065492 2.199277 1.324123 12.360918 3.507298 22 C 2.314959 6.420930 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986853 14.384301 4.326838 24 C 2.448989 6.709361 8.678380 5.391739 5.484814 25 C 6.430945 1.323532 1.353616 11.833062 4.039381 26 C 3.734770 7.909875 9.799255 4.832232 6.781737 27 C 2.828019 6.495823 8.631991 4.832472 5.530509 28 C 4.870192 8.771877 10.743082 3.509821 7.876739 29 C 4.212128 7.515957 9.685822 3.509862 6.824094 30 C 5.063493 8.598316 10.693768 2.592089 7.897760 31 C 6.457886 9.732969 11.845788 1.163537 9.213994 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999388 2.717556 4.209042 9.418602 2.165580 34 H 4.022856 3.298845 3.917526 11.048518 2.202771 35 H 2.764396 5.292330 7.051437 9.268794 2.819096 36 H 4.039519 5.460199 6.747556 11.021599 2.763156 37 H 3.252145 6.374534 7.830175 10.137794 3.497060 38 H 3.752379 1.945244 4.033688 9.615331 1.929747 39 H 5.199069 3.496013 4.751691 11.357903 2.709196 40 H 7.576656 5.867244 5.274374 15.005363 4.724257 41 H 7.518835 5.168707 5.456837 13.820768 4.711593 42 H 6.403134 3.227062 2.154185 12.973288 3.908273 43 H 3.358842 7.255812 8.682591 7.738161 5.766179 44 H 7.142377 2.102566 2.149676 12.020163 4.873406 45 H 4.093865 8.330791 10.071779 5.636195 7.082074 46 H 2.452317 5.728173 7.917387 5.653416 4.738568 47 H 5.836968 9.733180 11.646031 3.491064 8.862114 48 H 4.845924 7.644653 9.863817 3.491079 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792098 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402089 5.991580 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527720 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680268 8.288282 6.583082 4.722115 27 C 5.200668 5.763186 6.971312 5.365790 4.115782 28 C 7.344226 7.807074 9.382638 7.655738 5.970267 29 C 6.562279 7.035343 8.236751 6.632491 5.501299 30 C 7.522331 7.964572 9.362868 7.679875 6.298507 31 C 8.895493 9.287297 10.656640 8.982952 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235432 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907393 40 H 5.161764 5.049966 3.426967 5.636365 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711564 6.238419 5.568324 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339647 6.867107 8.570009 6.883390 4.849151 46 H 4.546971 5.148454 6.111420 4.615979 3.709014 47 H 8.285556 8.718969 10.374759 8.627710 6.868253 48 H 7.027573 7.462979 8.476424 6.967900 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090440 6.840385 4.147340 4.709941 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602945 4.080660 7.279558 5.198223 4.728681 26 C 9.106647 9.076559 2.508199 10.473414 10.449421 27 C 8.053483 7.460817 2.478564 9.350559 8.835529 28 C 10.293001 10.057128 3.777475 11.649523 11.440031 29 C 9.369777 8.619516 3.758545 10.646588 9.979892 30 C 10.414181 9.856196 4.267153 11.731556 11.230807 31 C 11.753771 11.065041 5.695680 13.054210 12.426722 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612834 5.446799 5.718616 34 H 2.909147 4.161199 4.713752 4.189095 5.155992 35 H 4.550848 3.809549 4.075212 5.572538 4.968502 36 H 3.362127 2.986568 5.339831 4.148947 3.837234 37 H 4.552752 4.616871 4.323533 5.521849 5.572834 38 H 3.982394 2.866162 4.858447 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591112 7.109967 3.980727 5.090023 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483710 4.605626 7.994929 5.958427 5.140005 45 H 9.245806 9.484221 2.740925 10.618045 10.833727 46 H 7.274651 6.488055 2.666037 8.525526 7.850904 47 H 11.234356 11.094294 4.655296 12.600708 12.476574 48 H 9.697074 8.688943 4.628185 10.915307 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835110 0.000000 24 C 7.860285 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229731 8.000314 0.000000 26 C 8.956471 3.029917 11.059128 1.403617 9.169628 27 C 7.983273 3.768198 9.669927 1.403621 7.768615 28 C 10.003515 4.411547 12.148267 2.425143 10.004849 29 C 9.139141 4.951281 10.892457 2.426007 8.733101 30 C 10.088703 5.212540 12.075888 2.799650 9.808975 31 C 11.324051 6.617390 13.335234 4.228202 10.894843 32 H 4.797874 4.233763 4.857154 5.688929 5.924621 33 H 3.247275 3.775306 6.101355 4.631368 3.889951 34 H 2.645771 4.497634 5.139724 5.981841 4.132603 35 H 6.304830 4.871552 5.719320 4.864154 6.452139 36 H 5.961850 5.803181 4.322928 6.375290 6.415506 37 H 6.876198 4.697745 5.948903 5.370398 7.496886 38 H 3.671094 5.579709 5.075965 5.536579 3.129198 39 H 4.554387 7.206555 3.375023 7.310002 4.103273 40 H 4.637733 8.530778 2.164090 9.965467 5.932836 41 H 5.519948 9.390090 2.146725 9.746127 5.204046 42 H 1.080769 6.922605 4.803432 8.247866 3.149724 43 H 7.584460 1.081201 9.808004 2.945850 8.443440 44 H 3.135173 8.478645 5.778312 8.578892 1.081216 45 H 9.135446 2.738617 11.322613 2.164558 9.573093 46 H 7.325235 4.029014 8.748690 2.148149 7.001364 47 H 10.886377 5.076620 13.148528 3.409852 10.947174 48 H 9.441463 5.892843 11.027409 3.411071 8.806585 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386297 33 H 5.731899 4.911257 6.825829 6.150514 7.008366 34 H 7.024876 6.428234 8.244706 7.741106 8.563280 35 H 6.187814 4.660850 7.125690 5.841488 6.979801 36 H 7.661145 6.340374 8.715526 7.574412 8.680379 37 H 6.510386 5.573801 7.606914 6.818067 7.743783 38 H 6.874909 5.163922 7.722063 6.239946 7.448546 39 H 8.704088 6.881617 9.575458 7.946369 9.241527 40 H 11.150001 10.190674 12.375507 11.514748 12.545679 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279395 8.531234 10.408368 9.745046 10.622625 43 H 2.927561 4.311148 4.259439 5.312239 5.292620 44 H 9.750881 8.196836 10.477815 9.042833 10.155976 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323240 3.300971 0.000000 34 H 9.926227 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520030 1.775664 37 H 9.049645 2.483864 4.905993 4.855764 1.774300 38 H 8.613738 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310384 4.507694 4.621276 3.491040 40 H 13.895327 4.521076 6.125988 4.662504 6.452590 41 H 12.859457 5.808581 6.569948 6.159440 5.525960 42 H 11.905794 4.726945 3.641031 2.544233 6.711969 43 H 6.626642 5.172323 4.590778 5.263125 5.934270 44 H 11.147520 6.857715 4.779915 5.184219 7.047460 45 H 4.583082 6.842644 5.943538 7.047772 6.647648 46 H 4.597639 5.563061 4.413093 5.915988 3.817527 47 H 2.673705 8.957233 7.720727 9.090636 8.141805 48 H 2.673388 8.041610 6.637184 8.267268 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133981 4.672331 2.394605 0.000000 40 H 4.961075 6.180689 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501090 4.303193 42 H 6.195816 7.016117 4.496699 5.224847 4.234383 43 H 6.849190 5.674887 6.556686 8.261254 9.376085 44 H 7.091689 8.242649 3.647940 4.459930 6.724310 45 H 7.970146 6.712346 7.409603 9.223249 11.207159 46 H 5.513716 4.974428 4.242991 5.854089 9.416317 47 H 9.700429 8.515538 8.757592 10.637849 13.290388 48 H 7.821916 7.237641 6.324877 7.910473 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409191 4.166874 9.274841 0.000000 45 H 11.589709 9.337878 2.281231 10.236710 0.000000 46 H 8.334680 7.935824 4.777591 7.401067 4.298879 47 H 13.105070 11.246642 4.716159 11.429301 2.459447 48 H 10.351903 10.136454 6.332081 8.995995 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700817455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158232329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001335 -0.000001672 -0.000001227 2 9 0.000000896 -0.000001217 0.000001066 3 9 -0.000000700 0.000000893 0.000002665 4 8 -0.000000436 0.000000822 0.000000711 5 7 0.000000210 -0.000000386 0.000002480 6 7 0.000000053 -0.000000183 -0.000001421 7 7 -0.000000164 0.000000266 0.000002775 8 7 0.000000298 -0.000000581 0.000004290 9 7 -0.000000839 0.000001223 -0.000003377 10 6 -0.000000219 0.000000130 0.000000448 11 6 0.000000173 -0.000000372 -0.000000657 12 6 0.000000480 -0.000000835 0.000001213 13 6 -0.000000308 0.000000177 0.000001323 14 6 -0.000000401 0.000000692 -0.000001206 15 6 0.000000487 -0.000000619 -0.000001343 16 6 0.000000329 -0.000000281 0.000001054 17 6 -0.000000723 0.000001109 0.000001595 18 6 0.000000687 -0.000000629 -0.000001801 19 6 0.000000056 -0.000000181 0.000001816 20 6 -0.000000940 0.000001370 0.000001957 21 6 0.000000525 -0.000001005 0.000003131 22 6 0.000001055 -0.000001601 -0.000001975 23 6 -0.000000556 0.000000598 0.000002375 24 6 0.000000164 -0.000000286 -0.000002235 25 6 -0.000000095 0.000000213 0.000003361 26 6 0.000000491 -0.000000753 -0.000002805 27 6 -0.000000359 0.000000491 -0.000001762 28 6 0.000000384 -0.000000307 -0.000003222 29 6 -0.000000652 0.000000992 -0.000002277 30 6 -0.000000354 0.000000457 -0.000002708 31 6 -0.000000487 0.000000907 -0.000003208 32 1 0.000000513 -0.000000734 -0.000000566 33 1 0.000000595 -0.000000840 0.000000864 34 1 0.000000998 -0.000001308 0.000001128 35 1 -0.000000750 0.000001052 -0.000001318 36 1 -0.000000577 0.000000839 -0.000000889 37 1 -0.000000205 0.000000337 -0.000002090 38 1 -0.000000604 0.000000777 0.000001269 39 1 -0.000001230 0.000001614 0.000001311 40 1 0.000000463 -0.000000683 0.000001985 41 1 -0.000001464 0.000002010 0.000002274 42 1 0.000001091 -0.000001539 0.000003044 43 1 0.000001496 -0.000002134 -0.000002207 44 1 -0.000000611 0.000000764 0.000004239 45 1 0.000001100 -0.000001406 -0.000003064 46 1 -0.000000663 0.000000926 -0.000001458 47 1 0.000000583 -0.000000726 -0.000003592 48 1 -0.000001121 0.000001621 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004290 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 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= -3.59D-11 DEPred=-2.01D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.82132533D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 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2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 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3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.824594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632781 2.627175 2 9 0 -3.562663 -1.018516 1.751298 3 9 0 -6.953583 -0.906307 -1.481011 4 8 0 -0.769907 0.275818 -1.203402 5 7 0 -2.139057 1.986198 0.764152 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855465 2.696752 -0.349155 8 7 0 -3.726685 3.486140 0.631590 9 7 0 8.613815 0.927526 -1.746050 10 6 0 -1.497875 -0.216068 -0.101648 11 6 0 -0.873038 -1.582422 0.305176 12 6 0 -1.382073 0.793758 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536131 -0.888746 15 6 0 0.489377 -1.405795 0.914327 16 6 0 -3.934346 -0.803643 0.467645 17 6 0 -3.417766 -0.208005 -1.772169 18 6 0 2.655994 -0.964092 1.077920 19 6 0 -5.274480 -0.974186 0.158667 20 6 0 -4.752306 -0.367953 -2.134257 21 6 0 -3.261223 2.458863 1.325382 22 6 0 2.411949 -1.233478 2.402318 23 6 0 -5.660313 -0.748653 -1.156154 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836356 3.584686 -0.383241 26 6 0 5.139644 -0.644940 1.221768 27 6 0 3.983058 -0.109429 -0.833029 28 6 0 6.342574 -0.258789 0.652483 29 6 0 5.180602 0.277882 -1.414170 30 6 0 6.368009 0.206157 -0.671385 31 6 0 7.605755 0.603560 -1.263684 32 1 0 -1.530974 -2.008813 1.069281 33 1 0 -0.331599 1.063823 1.198898 34 1 0 -1.765744 0.383476 2.000969 35 1 0 -0.133826 -2.135135 -1.652079 36 1 0 -1.794013 -2.674790 -1.327220 37 1 0 -0.424404 -3.511138 -0.570266 38 1 0 -0.985535 1.225450 -1.277854 39 1 0 -2.686367 0.083521 -2.517736 40 1 0 -5.988706 -1.269888 0.918396 41 1 0 -5.088729 -0.202486 -3.152006 42 1 0 -3.687355 2.035977 2.224070 43 1 0 3.095248 -1.209110 3.239877 44 1 0 -2.900798 4.328133 -1.165649 45 1 0 5.137252 -1.017213 2.241201 46 1 0 3.057630 -0.056166 -1.396369 47 1 0 7.264183 -0.319467 1.222287 48 1 0 5.204285 0.637563 -2.437902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545595 4.266736 6.301772 0.000000 5 N 4.998328 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058259 4.821105 7 N 5.869742 4.596699 6.344599 2.787310 1.350838 8 N 7.094570 4.644629 5.845472 4.734544 2.188142 9 N 9.345223 12.817377 15.677279 9.421966 11.092617 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391083 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638721 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884009 3.516310 5.730072 4.167384 1.340765 22 C 1.712524 6.013819 10.143987 5.040178 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603971 25 C 7.016542 5.125743 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453839 7.753179 27 C 4.966852 8.027646 10.984763 4.782914 6.665053 28 C 6.077124 9.994914 13.481797 7.370041 8.774423 29 C 6.285557 9.388584 12.192014 5.954241 7.825652 30 C 6.759504 10.295021 13.392456 7.158054 8.809057 31 C 8.184049 11.681387 14.639032 8.382289 10.049137 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241503 3.883433 7.410397 2.565952 2.075255 34 H 3.293372 2.292779 6.379765 3.357273 2.058591 35 H 4.400757 4.958502 6.931692 2.533496 5.181169 36 H 4.822406 3.917734 5.456404 3.125733 5.120322 37 H 3.893471 4.631576 7.088355 3.855031 5.911125 38 H 5.145113 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780826 3.093378 5.749166 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073480 6.613407 44 H 7.958216 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009171 46 H 4.893373 7.393389 10.047601 3.846750 5.987041 47 H 6.780743 10.862279 14.484372 8.413378 9.692620 48 H 7.109462 9.856539 12.292799 6.111122 8.123831 6 7 8 9 10 6 N 0.000000 7 N 5.117103 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709216 12.825273 0.000000 10 C 3.191233 2.945106 4.383102 10.308159 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571990 2.419622 3.596779 10.385378 1.549793 13 C 4.631447 3.311422 4.125857 11.733510 1.531781 14 C 3.005297 5.365023 6.865236 10.069472 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297935 12.858995 2.570162 17 C 5.440810 3.592126 4.418167 12.085077 2.544934 18 C 1.375826 5.982607 7.793740 6.859203 4.382413 19 C 6.832240 5.042155 4.744875 14.146703 3.860733 20 C 6.783158 4.579376 4.853436 13.434365 3.840038 21 C 6.065529 2.199277 1.324123 12.361037 3.507288 22 C 2.314959 6.420913 7.943117 7.768015 4.753071 23 C 7.360828 5.196049 4.986824 14.384308 4.326838 24 C 2.448988 6.709404 8.678439 5.391740 5.484829 25 C 6.430976 1.323532 1.353617 11.833182 4.039376 26 C 3.734773 7.909883 9.799282 4.832232 6.781741 27 C 2.828014 6.495932 8.632113 4.832473 5.530544 28 C 4.870194 8.771907 10.743134 3.509821 7.876749 29 C 4.212124 7.516078 9.685960 3.509863 6.824130 30 C 5.063493 8.598396 10.693871 2.592089 7.897784 31 C 6.457885 9.733062 11.845908 1.163537 9.214021 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999434 2.717552 4.209046 9.418691 2.165580 34 H 4.022890 3.298845 3.917527 11.048593 2.202772 35 H 2.764387 5.292333 7.051420 9.268763 2.819093 36 H 4.039510 5.460206 6.747534 11.021570 2.763158 37 H 3.252119 6.374537 7.830161 10.137733 3.497060 38 H 3.752392 1.945248 4.033683 9.615379 1.929747 39 H 5.199068 3.496014 4.751666 11.357903 2.709197 40 H 7.576663 5.867248 5.274353 15.005384 4.724256 41 H 7.518830 5.168709 5.456805 13.820759 4.711593 42 H 6.403169 3.227062 2.154185 12.973408 3.908260 43 H 3.358842 7.255788 8.682587 7.738169 5.766168 44 H 7.142407 2.102567 2.149676 12.020287 4.873402 45 H 4.093873 8.330760 10.071764 5.636194 7.082067 46 H 2.452307 5.728326 7.917543 5.653417 4.738617 47 H 5.836971 9.733189 11.646062 3.491064 8.862118 48 H 4.845918 7.644814 9.863995 3.491080 7.148826 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404102 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829181 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527763 6.982616 5.318028 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680285 8.288285 6.583086 4.722118 27 C 5.200663 5.763272 6.971333 5.365744 4.115779 28 C 7.344228 7.807106 9.382644 7.655733 5.970269 29 C 6.562274 7.035434 8.236773 6.632444 5.501296 30 C 7.522330 7.964637 9.362883 7.679848 6.298507 31 C 8.895492 9.287369 10.656657 8.982921 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636348 6.479510 41 H 5.623911 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711540 6.238397 5.568331 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883416 4.849158 46 H 4.546962 5.148569 6.111450 4.615909 3.709008 47 H 8.285560 8.718987 10.374761 8.627715 6.868256 48 H 7.027564 7.463091 8.476452 6.967836 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090417 6.840418 4.147319 4.709917 22 C 6.648546 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232395 9.085559 25 C 4.602936 4.080645 7.279581 5.198213 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293013 10.057125 3.777476 11.649532 11.440026 29 C 9.369802 8.619524 3.758545 10.646607 9.979894 30 C 10.414202 9.856199 4.267154 11.731571 11.230805 31 C 11.753793 11.065045 5.695681 13.054226 12.426721 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612865 5.446800 5.718614 34 H 2.909152 4.161202 4.713781 4.189100 5.155996 35 H 4.550830 3.809529 4.075210 5.572515 4.968479 36 H 3.362106 2.986566 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591085 7.110004 3.980696 5.089992 43 H 7.567355 8.279020 2.219692 8.921961 9.548453 44 H 5.483703 4.605613 7.994948 5.958420 5.139991 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525547 7.850909 47 H 11.234364 11.094288 4.655296 12.600715 12.476567 48 H 9.697105 8.688956 4.628184 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711880 8.835111 0.000000 24 C 7.860344 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000364 0.000000 26 C 8.956500 3.029917 11.059129 1.403617 9.169644 27 C 7.983388 3.768202 9.669934 1.403621 7.768733 28 C 10.003567 4.411548 12.148269 2.425144 10.004888 29 C 9.139269 4.951286 10.892465 2.426007 8.733235 30 C 10.088800 5.212543 12.075893 2.799651 9.809069 31 C 11.324161 6.617394 13.335239 4.228204 10.894952 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247281 3.775297 6.101354 4.631422 3.889952 34 H 2.645771 4.497637 5.139729 5.981885 4.132604 35 H 6.304816 4.871560 5.719295 4.864143 6.452130 36 H 5.961828 5.803185 4.322909 6.375279 6.415498 37 H 6.876186 4.697754 5.948893 5.370368 7.496880 38 H 3.671090 5.579685 5.075967 5.536594 3.129196 39 H 4.554368 7.206542 3.375023 7.309997 4.103257 40 H 4.637713 8.530789 2.164090 9.965481 5.932828 41 H 5.519924 9.390081 2.146725 9.746119 5.204029 42 H 1.080769 6.922616 4.803399 8.247927 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478631 5.778301 8.578939 1.081216 45 H 9.135437 2.738614 11.322613 2.164559 9.573066 46 H 7.325381 4.029019 8.748701 2.148149 7.001522 47 H 10.886410 5.076619 13.148527 3.409852 10.947192 48 H 9.441624 5.892849 11.027419 3.411071 8.806763 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512772 8.386294 33 H 5.731919 4.911366 6.825867 6.150625 7.008445 34 H 7.024897 6.428315 8.244740 7.741192 8.563344 35 H 6.187824 4.660802 7.125689 5.841438 6.979776 36 H 7.661150 6.340336 8.715523 7.574370 8.680356 37 H 6.510384 5.573724 7.606897 6.817987 7.743732 38 H 6.874903 5.163980 7.722069 6.240009 7.448582 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190694 12.375520 11.514769 12.545697 41 H 11.133071 9.363954 12.047905 10.426409 11.729336 42 H 9.279431 8.531346 10.408425 9.745171 10.622723 43 H 2.927559 4.311156 4.259441 5.312249 5.292628 44 H 9.750893 8.196954 10.477852 9.042971 10.156070 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323325 3.300967 0.000000 34 H 9.926298 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520026 1.775663 37 H 9.049587 2.483866 4.905998 4.855766 1.774300 38 H 8.613781 4.033237 2.566721 3.473950 3.486974 39 H 10.381275 4.310393 4.507692 4.621279 3.491026 40 H 13.895347 4.521079 6.125989 4.662509 6.452567 41 H 12.859448 5.808589 6.569946 6.159443 5.525937 42 H 11.905905 4.726927 3.641038 2.544233 6.711951 43 H 6.626651 5.172324 4.590762 5.263123 5.934280 44 H 11.147632 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943521 7.047765 6.647680 46 H 4.597639 5.563052 4.413237 5.916091 3.817446 47 H 2.673705 8.957236 7.720748 9.090657 8.141816 48 H 2.673388 8.041601 6.637320 8.267372 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133992 4.672332 2.394606 0.000000 40 H 4.961047 6.180677 6.006825 4.954207 0.000000 41 H 4.505250 6.274431 4.731559 2.501089 4.303193 42 H 6.195784 7.016099 4.496694 5.224824 4.234353 43 H 6.849195 5.674899 6.556658 8.261239 9.376097 44 H 7.091686 8.242644 3.647940 4.459916 6.724303 45 H 7.970171 6.712379 7.409575 9.223238 11.207167 46 H 5.513657 4.974318 4.243085 5.854099 9.416340 47 H 9.700435 8.515537 8.757586 10.637838 13.290399 48 H 7.821858 7.237536 6.324966 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432973 7.587236 0.000000 44 H 5.409174 4.166875 9.274820 0.000000 45 H 11.589700 9.337877 2.281218 10.236679 0.000000 46 H 8.334677 7.935960 4.777601 7.401228 4.298879 47 H 13.105058 11.246682 4.716158 11.429315 2.459445 48 H 10.351897 10.136607 6.332093 8.996182 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695757480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153171560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001179 -0.000001792 -0.000001583 2 9 0.000000778 -0.000001189 0.000000952 3 9 -0.000000661 0.000000870 0.000002716 4 8 -0.000000693 0.000000719 0.000000440 5 7 0.000000520 -0.000000702 0.000002180 6 7 0.000000255 -0.000000141 -0.000001372 7 7 -0.000000223 0.000000071 0.000002562 8 7 0.000000252 -0.000000364 0.000003780 9 7 -0.000000794 0.000001246 -0.000003424 10 6 0.000000151 -0.000000064 0.000000710 11 6 0.000000154 -0.000000062 -0.000000520 12 6 0.000000505 -0.000000602 0.000001164 13 6 -0.000000109 0.000000340 0.000000971 14 6 -0.000000358 0.000000410 -0.000001325 15 6 0.000000416 -0.000000616 -0.000000916 16 6 0.000000161 -0.000000462 0.000001672 17 6 -0.000000904 0.000001117 0.000001407 18 6 0.000000334 -0.000000760 -0.000001891 19 6 0.000000165 -0.000000172 0.000001927 20 6 -0.000001043 0.000001304 0.000002063 21 6 0.000000699 -0.000000831 0.000003226 22 6 0.000001272 -0.000001542 -0.000001883 23 6 -0.000000486 0.000000778 0.000001981 24 6 0.000000326 -0.000000304 -0.000002159 25 6 -0.000000358 0.000000248 0.000004146 26 6 0.000000700 -0.000000770 -0.000002825 27 6 -0.000000387 0.000000676 -0.000002064 28 6 0.000000260 -0.000000448 -0.000003001 29 6 -0.000000669 0.000000957 -0.000002162 30 6 -0.000000280 0.000000526 -0.000002925 31 6 -0.000000703 0.000000893 -0.000003070 32 1 0.000000559 -0.000000735 -0.000000595 33 1 0.000000528 -0.000000773 0.000000905 34 1 0.000000884 -0.000001400 0.000001101 35 1 -0.000000723 0.000001096 -0.000001321 36 1 -0.000000590 0.000000840 -0.000000895 37 1 -0.000000232 0.000000378 -0.000002077 38 1 -0.000000605 0.000000849 0.000001317 39 1 -0.000001109 0.000001614 0.000001373 40 1 0.000000440 -0.000000688 0.000002013 41 1 -0.000001467 0.000001996 0.000002291 42 1 0.000000964 -0.000001502 0.000003163 43 1 0.000001587 -0.000002091 -0.000002228 44 1 -0.000000549 0.000000662 0.000004243 45 1 0.000001043 -0.000001456 -0.000003030 46 1 -0.000000620 0.000000949 -0.000001426 47 1 0.000000585 -0.000000745 -0.000003594 48 1 -0.000001152 0.000001672 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001466 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 0.000000056 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= 3.32D-11 DEPred=-2.82D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.72716931D-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= 1.94037788D-03 Quartic linear search produced a step of -0.78616. Iteration 1 RMS(Cart)= 0.00004638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 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-3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 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=-2.918460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632825 2.627170 2 9 0 -3.562654 -1.018494 1.751311 3 9 0 -6.953599 -0.906292 -1.480971 4 8 0 -0.769911 0.275780 -1.203429 5 7 0 -2.139026 1.986197 0.764116 6 7 0 1.556386 -1.068333 0.257608 7 7 0 -1.855439 2.696732 -0.349204 8 7 0 -3.726628 3.486169 0.631561 9 7 0 8.613792 0.927607 -1.746017 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873045 -1.582440 0.305175 12 6 0 -1.382053 0.793753 1.068240 13 6 0 -2.971756 -0.418653 -0.466334 14 6 0 -0.802267 -2.536161 -0.888737 15 6 0 0.489370 -1.405815 0.914327 16 6 0 -3.934345 -0.803632 0.467659 17 6 0 -3.417778 -0.208027 -1.772167 18 6 0 2.655986 -0.964109 1.077921 19 6 0 -5.274483 -0.974166 0.158693 20 6 0 -4.752322 -0.367966 -2.134242 21 6 0 -3.261174 2.458892 1.325360 22 6 0 2.411945 -1.233512 2.402316 23 6 0 -5.660325 -0.748645 -1.156127 24 6 0 3.943136 -0.572105 0.491547 25 6 0 -2.836314 3.584685 -0.383285 26 6 0 5.139641 -0.644992 1.221756 27 6 0 3.983036 -0.109358 -0.833000 28 6 0 6.342568 -0.258820 0.652478 29 6 0 5.180577 0.277973 -1.414133 30 6 0 6.367992 0.206198 -0.671365 31 6 0 7.605734 0.603623 -1.263656 32 1 0 -1.530983 -2.008818 1.069285 33 1 0 -0.331576 1.063808 1.198863 34 1 0 -1.765724 0.383486 2.000949 35 1 0 -0.133830 -2.135180 -1.652071 36 1 0 -1.794025 -2.674813 -1.327215 37 1 0 -0.424429 -3.511169 -0.570245 38 1 0 -0.985531 1.225413 -1.277890 39 1 0 -2.686381 0.083484 -2.517743 40 1 0 -5.988706 -1.269852 0.918431 41 1 0 -5.088752 -0.202509 -3.151990 42 1 0 -3.687299 2.036026 2.224060 43 1 0 3.095246 -1.209149 3.239873 44 1 0 -2.900754 4.328123 -1.165701 45 1 0 5.137256 -1.017322 2.241168 46 1 0 3.057602 -0.056057 -1.396327 47 1 0 7.264183 -0.319538 1.222267 48 1 0 5.204251 0.637709 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545616 4.266737 6.301771 0.000000 5 N 4.998352 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821077 7 N 5.869770 4.596700 6.344597 2.787308 1.350838 8 N 7.094590 4.644643 5.845497 4.734550 2.188142 9 N 9.345221 12.817349 15.677279 9.421951 11.092541 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593741 2.916478 6.358517 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110098 6.391095 2.829680 4.997057 15 C 1.749178 4.155654 7.834843 2.983026 4.293808 16 C 5.235029 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255230 9.944616 4.298681 5.638699 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884028 3.516324 5.730092 4.167390 1.340764 22 C 1.712524 6.013806 10.143983 5.040195 5.810470 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623854 11.078869 5.079830 6.603931 25 C 7.016567 5.125751 6.190785 3.986416 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753166 27 C 4.966850 8.027617 10.984760 4.782892 6.664967 28 C 6.077123 9.994896 13.481798 7.370044 8.774395 29 C 6.285555 9.388554 12.192012 5.954218 7.825560 30 C 6.759502 10.294996 13.392455 7.158044 8.808993 31 C 8.184047 11.681360 14.639031 8.382275 10.049066 32 H 2.797424 2.360845 6.092957 3.311170 4.052529 33 H 3.241531 3.883432 7.410397 2.565956 2.075255 34 H 3.293390 2.292776 6.379760 3.357273 2.058590 35 H 4.400744 4.958511 6.931716 2.533497 5.181170 36 H 4.822398 3.917750 5.456419 3.125721 5.120323 37 H 3.893451 4.631578 7.088361 3.855031 5.911126 38 H 5.145138 4.566480 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331793 3.832821 40 H 6.972940 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762147 5.369098 42 H 5.780841 3.093399 5.749192 4.832939 2.128630 43 H 2.449393 6.824939 11.106636 6.073499 6.613412 44 H 7.958242 6.126449 6.627521 4.578580 3.128744 45 H 4.435290 8.713690 12.651301 6.959309 8.009188 46 H 4.893371 7.393355 10.047597 3.846711 5.986924 47 H 6.780743 10.862265 14.484374 8.413386 9.692608 48 H 7.109459 9.856504 12.292797 6.111088 8.123713 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709140 12.825174 0.000000 10 C 3.191222 2.945104 4.383110 10.308137 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311421 4.125874 11.733496 1.531781 14 C 3.005307 5.365020 6.865250 10.069497 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152309 4.297953 12.858976 2.570162 17 C 5.440811 3.592124 4.418188 12.085074 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042154 4.744897 14.146690 3.860733 20 C 6.783160 4.579374 4.853460 13.434367 3.840038 21 C 6.065500 2.199277 1.324123 12.360946 3.507296 22 C 2.314959 6.420923 7.943113 7.768011 4.753076 23 C 7.360827 5.196047 4.986849 14.384304 4.326838 24 C 2.448988 6.709369 8.678392 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833090 4.039380 26 C 3.734770 7.909878 9.799262 4.832232 6.781738 27 C 2.828019 6.495844 8.632015 4.832472 5.530516 28 C 4.870192 8.771885 10.743095 3.509821 7.876742 29 C 4.212127 7.515983 9.685850 3.509862 6.824102 30 C 5.063493 8.598335 10.693791 2.592089 7.897766 31 C 6.457886 9.732992 11.845816 1.163537 9.214001 32 H 3.327940 4.925402 5.933577 10.930004 2.141519 33 H 2.999398 2.717556 4.209043 9.418623 2.165580 34 H 4.022864 3.298845 3.917526 11.048537 2.202771 35 H 2.764393 5.292332 7.051435 9.268785 2.819096 36 H 4.039517 5.460199 6.747552 11.021591 2.763155 37 H 3.252141 6.374535 7.830173 10.137781 3.497060 38 H 3.752382 1.945245 4.033687 9.615343 1.929747 39 H 5.199070 3.496012 4.751684 11.357905 2.709196 40 H 7.576656 5.867247 5.274374 15.005367 4.724257 41 H 7.518835 5.168707 5.456830 13.820768 4.711593 42 H 6.403141 3.227062 2.154185 12.973316 3.908270 43 H 3.358842 7.255802 8.682584 7.738163 5.766174 44 H 7.142384 2.102567 2.149676 12.020193 4.873406 45 H 4.093866 8.330787 10.071778 5.636195 7.082073 46 H 2.452315 5.728201 7.917416 5.653417 4.738577 47 H 5.836968 9.733186 11.646041 3.491064 8.862116 48 H 4.845923 7.644687 9.863853 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486802 17 C 3.560903 3.635333 1.395886 3.611310 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851563 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803779 2.523864 3.402086 5.991578 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527729 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153967 6.680273 8.288283 6.583082 4.722116 27 C 5.200667 5.763203 6.971316 5.365781 4.115781 28 C 7.344226 7.807083 9.382640 7.655736 5.970267 29 C 6.562278 7.035362 8.236756 6.632482 5.501299 30 C 7.522331 7.964587 9.362872 7.679869 6.298507 31 C 8.895493 9.287315 10.656645 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187697 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614705 4.907394 40 H 5.161762 5.049966 3.426967 5.636360 6.479505 41 H 5.623912 5.704603 3.426535 5.379796 7.007020 42 H 4.969451 2.862398 3.711559 6.238415 5.568325 43 H 4.949660 5.364123 7.153277 5.830694 3.498204 44 H 6.419488 4.448451 4.798545 7.183227 6.978360 45 H 6.339648 6.867107 8.570009 6.883394 4.849152 46 H 4.546970 5.148476 6.111426 4.615967 3.709013 47 H 8.285557 8.718976 10.374760 8.627709 6.868254 48 H 7.027571 7.463002 8.476430 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090434 6.840391 4.147338 4.709936 22 C 6.648540 7.243176 1.373374 8.011385 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602945 4.080657 7.279561 5.198224 4.728677 26 C 9.106648 9.076559 2.508199 10.473416 10.449420 27 C 8.053487 7.460819 2.478564 9.350563 8.835530 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369782 8.619518 3.758545 10.646592 9.979893 30 C 10.414186 9.856198 4.267154 11.731559 11.230808 31 C 11.753776 11.065043 5.695680 13.054214 12.426723 32 H 2.755099 3.857031 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909148 4.161198 4.713758 4.189095 5.155992 35 H 4.550845 3.809548 4.075211 5.572534 4.968500 36 H 3.362121 2.986568 5.339830 4.148941 3.837233 37 H 4.552748 4.616872 4.323532 5.521844 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348080 4.591105 7.109973 3.980723 5.090015 43 H 7.567348 8.279026 2.219691 8.921954 9.548457 44 H 5.483711 4.605624 7.994931 5.958429 5.140002 45 H 9.245807 9.484220 2.740926 10.618045 10.833726 46 H 7.274657 6.488058 2.666037 8.525530 7.850905 47 H 11.234358 11.094294 4.655296 12.600709 12.476573 48 H 9.697080 8.688946 4.628185 10.915312 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711899 8.835109 0.000000 24 C 7.860297 2.536344 9.745382 0.000000 25 C 2.089828 7.649759 5.229730 8.000324 0.000000 26 C 8.956479 3.029918 11.059129 1.403617 9.169633 27 C 7.983295 3.768198 9.669928 1.403621 7.768638 28 C 10.003528 4.411548 12.148268 2.425143 10.004860 29 C 9.139168 4.951282 10.892459 2.426007 8.733129 30 C 10.088724 5.212541 12.075890 2.799650 9.808997 31 C 11.324076 6.617391 13.335236 4.228203 10.894868 32 H 4.797871 4.233764 4.857155 5.688929 5.924620 33 H 3.247276 3.775300 6.101355 4.631379 3.889952 34 H 2.645770 4.497632 5.139724 5.981850 4.132603 35 H 6.304829 4.871553 5.719317 4.864150 6.452139 36 H 5.961846 5.803183 4.322924 6.375287 6.415504 37 H 6.876196 4.697750 5.948899 5.370394 7.496886 38 H 3.671093 5.579702 5.075966 5.536582 3.129198 39 H 4.554381 7.206552 3.375023 7.310002 4.103268 40 H 4.637732 8.530778 2.164090 9.965469 5.932838 41 H 5.519942 9.390087 2.146725 9.746126 5.204042 42 H 1.080769 6.922603 4.803425 8.247878 3.149725 43 H 7.584455 1.081201 9.808002 2.945851 8.443431 44 H 3.135173 8.478638 5.778312 8.578901 1.081216 45 H 9.135447 2.738618 11.322613 2.164558 9.573090 46 H 7.325263 4.029014 8.748693 2.148149 7.001393 47 H 10.886387 5.076620 13.148528 3.409852 10.947182 48 H 9.441496 5.892844 11.027411 3.411071 8.806622 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731905 4.911279 6.825839 6.150538 7.008384 34 H 7.024882 6.428251 8.244715 7.741125 8.563295 35 H 6.187814 4.660840 7.125687 5.841477 6.979794 36 H 7.661145 6.340366 8.715523 7.574402 8.680373 37 H 6.510385 5.573788 7.606910 6.818052 7.743773 38 H 6.874909 5.163933 7.722066 6.239960 7.448555 39 H 8.704088 6.881619 9.575458 7.946371 9.241528 40 H 11.150003 10.190677 12.375510 11.514752 12.545683 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279404 8.531256 10.408382 9.745072 10.622647 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750885 8.196859 10.477825 9.042862 10.155997 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323260 3.300970 0.000000 34 H 9.926245 2.578026 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501189 4.743112 4.520029 1.775663 37 H 9.049633 2.483864 4.905995 4.855764 1.774300 38 H 8.613749 4.033237 2.566725 3.473949 3.486975 39 H 10.381277 4.310387 4.507694 4.621275 3.491042 40 H 13.895331 4.521075 6.125988 4.662504 6.452585 41 H 12.859457 5.808583 6.569947 6.159439 5.525959 42 H 11.905819 4.726941 3.641032 2.544232 6.711967 43 H 6.626645 5.172323 4.590770 5.263122 5.934272 44 H 11.147546 6.857715 4.779915 5.184219 7.047461 45 H 4.583082 6.842645 5.943537 7.047773 6.647651 46 H 4.597639 5.563060 4.413121 5.916008 3.817512 47 H 2.673705 8.957233 7.720735 9.090644 8.141804 48 H 2.673388 8.041608 6.637213 8.267290 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821910 0.000000 39 H 3.133985 4.672334 2.394605 0.000000 40 H 4.961068 6.180683 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195809 7.016113 4.496698 5.224841 4.234380 43 H 6.849192 5.674893 6.556677 8.261250 9.376085 44 H 7.091689 8.242649 3.647941 4.459925 6.724312 45 H 7.970150 6.712351 7.409599 9.223248 11.207160 46 H 5.513705 4.974409 4.243008 5.854092 9.416321 47 H 9.700428 8.515537 8.757593 10.637849 13.290390 48 H 7.821904 7.237622 6.324896 7.910476 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587223 0.000000 44 H 5.409187 4.166874 9.274831 0.000000 45 H 11.589708 9.337880 2.281231 10.236706 0.000000 46 H 8.334680 7.935849 4.777592 7.401097 4.298879 47 H 13.105069 11.246654 4.716161 11.429308 2.459447 48 H 10.351903 10.136485 6.332083 8.996034 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700217998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157632681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2817 2525. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001249 -0.000001656 -0.000001385 2 9 0.000000839 -0.000001205 0.000001045 3 9 -0.000000653 0.000000884 0.000002694 4 8 -0.000000548 0.000000770 0.000000608 5 7 0.000000509 -0.000000459 0.000002344 6 7 0.000000100 -0.000000205 -0.000001395 7 7 -0.000000229 0.000000194 0.000002676 8 7 0.000000242 -0.000000464 0.000004022 9 7 -0.000000753 0.000001254 -0.000003427 10 6 -0.000000030 0.000000061 0.000000581 11 6 0.000000189 -0.000000286 -0.000000584 12 6 0.000000443 -0.000000762 0.000001201 13 6 -0.000000158 0.000000257 0.000001145 14 6 -0.000000392 0.000000600 -0.000001258 15 6 0.000000445 -0.000000607 -0.000001179 16 6 0.000000231 -0.000000383 0.000001366 17 6 -0.000000842 0.000001129 0.000001449 18 6 0.000000554 -0.000000622 -0.000001809 19 6 0.000000072 -0.000000178 0.000001852 20 6 -0.000000993 0.000001334 0.000002021 21 6 0.000000500 -0.000000938 0.000003141 22 6 0.000001168 -0.000001656 -0.000001955 23 6 -0.000000532 0.000000682 0.000002164 24 6 0.000000216 -0.000000320 -0.000002209 25 6 -0.000000158 0.000000196 0.000003751 26 6 0.000000611 -0.000000709 -0.000002778 27 6 -0.000000345 0.000000534 -0.000001962 28 6 0.000000357 -0.000000330 -0.000003257 29 6 -0.000000546 0.000000975 -0.000002161 30 6 -0.000000212 0.000000520 -0.000002853 31 6 -0.000000863 0.000000809 -0.000003017 32 1 0.000000553 -0.000000754 -0.000000582 33 1 0.000000553 -0.000000807 0.000000852 34 1 0.000000966 -0.000001346 0.000001144 35 1 -0.000000742 0.000001079 -0.000001332 36 1 -0.000000591 0.000000831 -0.000000891 37 1 -0.000000213 0.000000365 -0.000002087 38 1 -0.000000609 0.000000809 0.000001285 39 1 -0.000001175 0.000001611 0.000001340 40 1 0.000000457 -0.000000687 0.000002003 41 1 -0.000001460 0.000002003 0.000002294 42 1 0.000001023 -0.000001535 0.000003134 43 1 0.000001549 -0.000002124 -0.000002210 44 1 -0.000000590 0.000000715 0.000004247 45 1 0.000001063 -0.000001414 -0.000003032 46 1 -0.000000653 0.000000937 -0.000001440 47 1 0.000000554 -0.000000731 -0.000003582 48 1 -0.000001156 0.000001627 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001463 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 0.000000029 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= -5.41D-11 DEPred=-2.92D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.02124952D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 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-3.14084 D83 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96781 -0.00000 0.00000 -0.00004 -0.00004 -2.96785 D90 0.17582 -0.00000 0.00000 -0.00004 -0.00004 0.17577 D91 0.18834 -0.00000 0.00000 -0.00005 -0.00005 0.18829 D92 -2.95122 -0.00000 0.00000 -0.00005 -0.00005 -2.95127 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.743204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632789 2.627173 2 9 0 -3.562663 -1.018514 1.751300 3 9 0 -6.953584 -0.906303 -1.481008 4 8 0 -0.769907 0.275814 -1.203405 5 7 0 -2.139053 1.986197 0.764149 6 7 0 1.556394 -1.068326 0.257607 7 7 0 -1.855461 2.696750 -0.349158 8 7 0 -3.726678 3.486144 0.631588 9 7 0 8.613811 0.927538 -1.746047 10 6 0 -1.497874 -0.216070 -0.101649 11 6 0 -0.873039 -1.582425 0.305175 12 6 0 -1.382071 0.793756 1.068265 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802256 -2.536134 -0.888746 15 6 0 0.489376 -1.405798 0.914327 16 6 0 -3.934346 -0.803642 0.467647 17 6 0 -3.417767 -0.208007 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974183 0.158669 20 6 0 -4.752307 -0.367953 -2.134256 21 6 0 -3.261217 2.458866 1.325381 22 6 0 2.411949 -1.233485 2.402317 23 6 0 -5.660314 -0.748650 -1.156152 24 6 0 3.943145 -0.572107 0.491542 25 6 0 -2.836350 3.584687 -0.383243 26 6 0 5.139642 -0.644938 1.221769 27 6 0 3.983056 -0.109429 -0.833029 28 6 0 6.342572 -0.258784 0.652484 29 6 0 5.180600 0.277884 -1.414169 30 6 0 6.368006 0.206162 -0.671383 31 6 0 7.605751 0.603569 -1.263681 32 1 0 -1.530975 -2.008814 1.069281 33 1 0 -0.331597 1.063820 1.198896 34 1 0 -1.765742 0.383476 2.000968 35 1 0 -0.133827 -2.135140 -1.652079 36 1 0 -1.794015 -2.674791 -1.327221 37 1 0 -0.424408 -3.511142 -0.570265 38 1 0 -0.985535 1.225446 -1.277857 39 1 0 -2.686368 0.083518 -2.517737 40 1 0 -5.988707 -1.269883 0.918399 41 1 0 -5.088731 -0.202487 -3.152004 42 1 0 -3.687348 2.035982 2.224070 43 1 0 3.095248 -1.209119 3.239875 44 1 0 -2.900790 4.328133 -1.165651 45 1 0 5.137250 -1.017210 2.241202 46 1 0 3.057628 -0.056168 -1.396370 47 1 0 7.264180 -0.319460 1.222289 48 1 0 5.204282 0.637566 -2.437901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545597 4.266737 6.301771 0.000000 5 N 4.998331 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687275 3.058258 4.821102 7 N 5.869746 4.596699 6.344599 2.787310 1.350838 8 N 7.094573 4.644631 5.845475 4.734544 2.188142 9 N 9.345223 12.817373 15.677277 9.421963 11.092607 10 C 3.815762 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593721 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952751 4.110092 6.391084 2.829683 4.997056 15 C 1.749178 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255244 9.944618 4.298676 5.638718 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884012 3.516311 5.730075 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040180 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623872 11.078870 5.079831 6.603966 25 C 7.016545 5.125745 6.190775 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453838 7.753172 27 C 4.966852 8.027644 10.984762 4.782913 6.665047 28 C 6.077124 9.994911 13.481796 7.370039 8.774415 29 C 6.285557 9.388582 12.192013 5.954239 7.825644 30 C 6.759504 10.295018 13.392455 7.158052 8.809048 31 C 8.184049 11.681384 14.639030 8.382286 10.049127 32 H 2.797427 2.360847 6.092963 3.311170 4.052527 33 H 3.241506 3.883433 7.410397 2.565953 2.075255 34 H 3.293375 2.292778 6.379764 3.357273 2.058591 35 H 4.400755 4.958503 6.931695 2.533497 5.181169 36 H 4.822405 3.917737 5.456405 3.125731 5.120322 37 H 3.893469 4.631576 7.088355 3.855031 5.911125 38 H 5.145116 4.566479 6.340602 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369097 42 H 5.780829 3.093380 5.749169 4.832933 2.128630 43 H 2.449391 6.824952 11.106641 6.073483 6.613408 44 H 7.958219 6.126444 6.627512 4.578579 3.128744 45 H 4.435290 8.713696 12.651301 6.959292 8.009165 46 H 4.893373 7.393388 10.047600 3.846749 5.987035 47 H 6.780743 10.862276 14.484371 8.413376 9.692612 48 H 7.109461 9.856537 12.292798 6.111120 8.123823 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709205 12.825260 0.000000 10 C 3.191231 2.945106 4.383103 10.308155 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571987 2.419622 3.596779 10.385370 1.549793 13 C 4.631446 3.311422 4.125859 11.733507 1.531781 14 C 3.005298 5.365023 6.865238 10.069475 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297937 12.858992 2.570162 17 C 5.440810 3.592126 4.418170 12.085074 2.544934 18 C 1.375826 5.982605 7.793737 6.859203 4.382413 19 C 6.832240 5.042155 4.744877 14.146701 3.860733 20 C 6.783158 4.579377 4.853439 13.434363 3.840038 21 C 6.065525 2.199277 1.324123 12.361025 3.507289 22 C 2.314959 6.420914 7.943117 7.768014 4.753072 23 C 7.360827 5.196049 4.986827 14.384306 4.326838 24 C 2.448988 6.709399 8.678433 5.391740 5.484827 25 C 6.430973 1.323532 1.353616 11.833168 4.039377 26 C 3.734774 7.909877 9.799274 4.832232 6.781739 27 C 2.828014 6.495926 8.632106 4.832473 5.530542 28 C 4.870194 8.771899 10.743124 3.509821 7.876747 29 C 4.212124 7.516070 9.685951 3.509862 6.824127 30 C 5.063493 8.598387 10.693861 2.592089 7.897781 31 C 6.457885 9.733052 11.845895 1.163537 9.214018 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999429 2.717553 4.209046 9.418682 2.165580 34 H 4.022887 3.298845 3.917527 11.048586 2.202772 35 H 2.764387 5.292333 7.051422 9.268765 2.819094 36 H 4.039511 5.460205 6.747536 11.021571 2.763157 37 H 3.252122 6.374537 7.830162 10.137739 3.497060 38 H 3.752391 1.945248 4.033684 9.615373 1.929747 39 H 5.199067 3.496014 4.751669 11.357901 2.709197 40 H 7.576662 5.867248 5.274355 15.005381 4.724256 41 H 7.518830 5.168709 5.456808 13.820758 4.711593 42 H 6.403166 3.227062 2.154185 12.973396 3.908261 43 H 3.358842 7.255790 8.682588 7.738169 5.766169 44 H 7.142403 2.102567 2.149676 12.020273 4.873403 45 H 4.093873 8.330755 10.071756 5.636193 7.082066 46 H 2.452306 5.728320 7.917537 5.653417 4.738615 47 H 5.836972 9.733181 11.646051 3.491063 8.862116 48 H 4.845918 7.644806 9.863985 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527759 6.982614 5.318029 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153971 6.680280 8.288283 6.583088 4.722119 27 C 5.200663 5.763268 6.971331 5.365745 4.115779 28 C 7.344228 7.807101 9.382642 7.655736 5.970269 29 C 6.562274 7.035428 8.236771 6.632446 5.501296 30 C 7.522330 7.964630 9.362881 7.679850 6.298507 31 C 8.895491 9.287362 10.656655 8.982923 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161762 5.049967 3.426967 5.636349 6.479510 41 H 5.623911 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711542 6.238399 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339657 6.867090 8.570005 6.883418 4.849158 46 H 4.546961 5.148565 6.111448 4.615910 3.709008 47 H 8.285560 8.718981 10.374759 8.627718 6.868256 48 H 7.027564 7.463085 8.476450 6.967837 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090420 6.840415 4.147321 4.709919 22 C 6.648546 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709733 1.467738 9.232394 9.085559 25 C 4.602938 4.080648 7.279578 5.198215 4.728667 26 C 9.106654 9.076553 2.508200 10.473421 10.449415 27 C 8.053505 7.460824 2.478564 9.350576 8.835530 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369800 8.619522 3.758545 10.646605 9.979893 30 C 10.414199 9.856197 4.267154 11.731569 11.230804 31 C 11.753790 11.065043 5.695680 13.054224 12.426719 32 H 2.755104 3.857036 4.315346 3.989175 4.830326 33 H 4.123341 4.468693 3.612861 5.446800 5.718614 34 H 2.909152 4.161202 4.713779 4.189099 5.155995 35 H 4.550832 3.809531 4.075210 5.572518 4.968481 36 H 3.362108 2.986566 5.339827 4.148925 3.837226 37 H 4.552744 4.616868 4.323521 5.521839 5.572828 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591088 7.110000 3.980699 5.089995 43 H 7.567355 8.279021 2.219692 8.921962 9.548454 44 H 5.483704 4.605616 7.994945 5.958421 5.139993 45 H 9.245808 9.484212 2.740928 10.618048 10.833721 46 H 7.274680 6.488068 2.666037 8.525546 7.850909 47 H 11.234362 11.094287 4.655296 12.600713 12.476566 48 H 9.697103 8.688954 4.628184 10.915328 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711882 8.835111 0.000000 24 C 7.860338 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229720 8.000358 0.000000 26 C 8.956493 3.029916 11.059128 1.403617 9.169637 27 C 7.983381 3.768202 9.669934 1.403621 7.768726 28 C 10.003558 4.411548 12.148268 2.425144 10.004879 29 C 9.139261 4.951286 10.892464 2.426007 8.733226 30 C 10.088790 5.212543 12.075892 2.799651 9.809058 31 C 11.324150 6.617393 13.335237 4.228203 10.894940 32 H 4.797863 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775297 6.101355 4.631417 3.889952 34 H 2.645771 4.497637 5.139728 5.981881 4.132604 35 H 6.304818 4.871559 5.719298 4.864143 6.452131 36 H 5.961830 5.803184 4.322911 6.375280 6.415499 37 H 6.876187 4.697754 5.948894 5.370371 7.496881 38 H 3.671090 5.579688 5.075966 5.536592 3.129196 39 H 4.554369 7.206542 3.375023 7.309996 4.103260 40 H 4.637715 8.530789 2.164090 9.965480 5.932830 41 H 5.519926 9.390082 2.146725 9.746119 5.204031 42 H 1.080769 6.922616 4.803402 8.247922 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478631 5.778304 8.578933 1.081216 45 H 9.135430 2.738613 11.322612 2.164559 9.573060 46 H 7.325376 4.029019 8.748700 2.148149 7.001516 47 H 10.886400 5.076619 13.148526 3.409852 10.947182 48 H 9.441615 5.892849 11.027417 3.411071 8.806753 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731913 4.911360 6.825860 6.150618 7.008438 34 H 7.024893 6.428311 8.244735 7.741187 8.563338 35 H 6.187825 4.660802 7.125690 5.841440 6.979777 36 H 7.661152 6.340336 8.715525 7.574371 8.680357 37 H 6.510389 5.573728 7.606903 6.817992 7.743737 38 H 6.874900 5.163977 7.722066 6.240005 7.448578 39 H 8.704078 6.881619 9.575449 7.946371 9.241523 40 H 11.150011 10.190693 12.375519 11.514767 12.545695 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279423 8.531340 10.408416 9.745163 10.622714 43 H 2.927559 4.311157 4.259441 5.312250 5.292628 44 H 9.750885 8.196947 10.477842 9.042961 10.156059 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323317 3.300967 0.000000 34 H 9.926291 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955264 2.501187 4.743115 4.520027 1.775663 37 H 9.049593 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310392 4.507692 4.621279 3.491028 40 H 13.895344 4.521079 6.125989 4.662508 6.452569 41 H 12.859447 5.808588 6.569946 6.159442 5.525939 42 H 11.905894 4.726929 3.641037 2.544233 6.711953 43 H 6.626650 5.172324 4.590764 5.263124 5.934278 44 H 11.147619 6.857712 4.779915 5.184220 7.047454 45 H 4.583081 6.842654 5.943515 7.047761 6.647681 46 H 4.597639 5.563051 4.413232 5.916087 3.817446 47 H 2.673705 8.957236 7.720740 9.090652 8.141817 48 H 2.673388 8.041601 6.637314 8.267367 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133990 4.672332 2.394605 0.000000 40 H 4.961050 6.180678 6.006824 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195786 7.016101 4.496694 5.224826 4.234356 43 H 6.849194 5.674898 6.556661 8.261240 9.376097 44 H 7.091686 8.242644 3.647940 4.459918 6.724305 45 H 7.970173 6.712384 7.409574 9.223237 11.207166 46 H 5.513656 4.974321 4.243082 5.854098 9.416339 47 H 9.700437 8.515543 8.757583 10.637837 13.290398 48 H 7.821859 7.237541 6.324961 7.910480 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989724 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409177 4.166875 9.274821 0.000000 45 H 11.589700 9.337870 2.281217 10.236672 0.000000 46 H 8.334676 7.935955 4.777602 7.401222 4.298879 47 H 13.105058 11.246673 4.716157 11.429305 2.459445 48 H 10.351896 10.136599 6.332094 8.996172 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696240739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153654939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3421 3130. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001211 -0.000001839 -0.000001551 2 9 0.000000795 -0.000001197 0.000000947 3 9 -0.000000704 0.000000867 0.000002701 4 8 -0.000000624 0.000000748 0.000000462 5 7 0.000000318 -0.000000690 0.000002273 6 7 0.000000254 -0.000000126 -0.000001417 7 7 -0.000000106 0.000000146 0.000002640 8 7 0.000000305 -0.000000397 0.000003960 9 7 -0.000000830 0.000001228 -0.000003412 10 6 0.000000044 -0.000000057 0.000000715 11 6 0.000000146 -0.000000061 -0.000000571 12 6 0.000000524 -0.000000647 0.000001158 13 6 -0.000000200 0.000000328 0.000000995 14 6 -0.000000367 0.000000438 -0.000001326 15 6 0.000000434 -0.000000588 -0.000000898 16 6 0.000000189 -0.000000419 0.000001546 17 6 -0.000000843 0.000001102 0.000001491 18 6 0.000000365 -0.000000821 -0.000001921 19 6 0.000000171 -0.000000174 0.000001907 20 6 -0.000001028 0.000001317 0.000002045 21 6 0.000000734 -0.000000903 0.000003204 22 6 0.000001200 -0.000001482 -0.000001832 23 6 -0.000000460 0.000000751 0.000002089 24 6 0.000000335 -0.000000293 -0.000002165 25 6 -0.000000413 0.000000203 0.000003923 26 6 0.000000698 -0.000000762 -0.000002809 27 6 -0.000000398 0.000000654 -0.000002047 28 6 0.000000235 -0.000000448 -0.000002980 29 6 -0.000000694 0.000000958 -0.000002182 30 6 -0.000000295 0.000000532 -0.000002916 31 6 -0.000000590 0.000000921 -0.000003118 32 1 0.000000555 -0.000000742 -0.000000584 33 1 0.000000544 -0.000000771 0.000000903 34 1 0.000000903 -0.000001381 0.000001071 35 1 -0.000000737 0.000001087 -0.000001306 36 1 -0.000000576 0.000000838 -0.000000884 37 1 -0.000000224 0.000000369 -0.000002079 38 1 -0.000000598 0.000000841 0.000001325 39 1 -0.000001129 0.000001612 0.000001369 40 1 0.000000446 -0.000000688 0.000002009 41 1 -0.000001475 0.000002002 0.000002266 42 1 0.000001003 -0.000001471 0.000003085 43 1 0.000001574 -0.000002087 -0.000002231 44 1 -0.000000556 0.000000696 0.000004225 45 1 0.000001052 -0.000001457 -0.000003042 46 1 -0.000000626 0.000000947 -0.000001433 47 1 0.000000597 -0.000000755 -0.000003584 48 1 -0.000001155 0.000001672 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001465 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 0.000000039 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= 7.32D-11 DEPred=-1.74D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.13969839D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00004 0.00004 -2.96781 D90 0.17577 0.00000 0.00000 0.00004 0.00004 0.17582 D91 0.18829 0.00000 0.00000 0.00005 0.00005 0.18833 D92 -2.95127 0.00000 0.00000 0.00005 0.00005 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.041264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632836 2.627168 2 9 0 -3.562653 -1.018489 1.751314 3 9 0 -6.953601 -0.906287 -1.480966 4 8 0 -0.769912 0.275775 -1.203433 5 7 0 -2.139022 1.986197 0.764112 6 7 0 1.556385 -1.068335 0.257608 7 7 0 -1.855435 2.696729 -0.349210 8 7 0 -3.726620 3.486173 0.631559 9 7 0 8.613787 0.927625 -1.746011 10 6 0 -1.497872 -0.216088 -0.101663 11 6 0 -0.873046 -1.582442 0.305175 12 6 0 -1.382051 0.793752 1.068237 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802269 -2.536165 -0.888736 15 6 0 0.489370 -1.405819 0.914326 16 6 0 -3.934345 -0.803630 0.467661 17 6 0 -3.417779 -0.208030 -1.772167 18 6 0 2.655986 -0.964114 1.077920 19 6 0 -5.274484 -0.974161 0.158697 20 6 0 -4.752324 -0.367968 -2.134241 21 6 0 -3.261166 2.458897 1.325358 22 6 0 2.411946 -1.233524 2.402314 23 6 0 -5.660327 -0.748643 -1.156124 24 6 0 3.943135 -0.572107 0.491547 25 6 0 -2.836308 3.584685 -0.383290 26 6 0 5.139639 -0.644993 1.221756 27 6 0 3.983034 -0.109356 -0.832999 28 6 0 6.342566 -0.258817 0.652480 29 6 0 5.180574 0.277979 -1.414130 30 6 0 6.367989 0.206205 -0.671362 31 6 0 7.605730 0.603636 -1.263651 32 1 0 -1.530985 -2.008820 1.069285 33 1 0 -0.331573 1.063806 1.198858 34 1 0 -1.765721 0.383487 2.000946 35 1 0 -0.133833 -2.135185 -1.652071 36 1 0 -1.794027 -2.674817 -1.327213 37 1 0 -0.424431 -3.511173 -0.570244 38 1 0 -0.985531 1.225408 -1.277894 39 1 0 -2.686383 0.083478 -2.517744 40 1 0 -5.988707 -1.269844 0.918436 41 1 0 -5.088755 -0.202512 -3.151989 42 1 0 -3.687290 2.036035 2.224061 43 1 0 3.095248 -1.209164 3.239871 44 1 0 -2.900748 4.328121 -1.165708 45 1 0 5.137255 -1.017326 2.241167 46 1 0 3.057600 -0.056056 -1.396325 47 1 0 7.264181 -0.319534 1.222269 48 1 0 5.204248 0.637719 -2.437842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545621 4.266738 6.301770 0.000000 5 N 4.998359 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821073 7 N 5.869777 4.596699 6.344595 2.787307 1.350838 8 N 7.094597 4.644644 5.845501 4.734551 2.188142 9 N 9.345220 12.817345 15.677278 9.421948 11.092528 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593747 2.916478 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391097 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983027 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255229 9.944617 4.298683 5.638698 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884034 3.516326 5.730095 4.167391 1.340764 22 C 1.712524 6.013807 10.143984 5.040200 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623853 11.078869 5.079830 6.603926 25 C 7.016574 5.125751 6.190785 3.986416 2.087559 26 C 4.702747 8.726387 12.394331 6.453848 7.753161 27 C 4.966850 8.027615 10.984760 4.782891 6.664959 28 C 6.077123 9.994894 13.481798 7.370044 8.774388 29 C 6.285554 9.388551 12.192012 5.954216 7.825550 30 C 6.759502 10.294993 13.392455 7.158042 8.808983 31 C 8.184046 11.681356 14.639030 8.382273 10.049054 32 H 2.797423 2.360846 6.092957 3.311170 4.052530 33 H 3.241539 3.883432 7.410397 2.565957 2.075255 34 H 3.293396 2.292775 6.379759 3.357273 2.058590 35 H 4.400742 4.958513 6.931717 2.533495 5.181169 36 H 4.822395 3.917753 5.456422 3.125720 5.120324 37 H 3.893445 4.631581 7.088364 3.855030 5.911126 38 H 5.145143 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832822 40 H 6.972941 2.577324 2.611575 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780847 3.093403 5.749198 4.832941 2.128631 43 H 2.449393 6.824940 11.106638 6.073504 6.613418 44 H 7.958249 6.126449 6.627520 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959311 8.009185 46 H 4.893371 7.393353 10.047597 3.846709 5.986916 47 H 6.780742 10.862263 14.484373 8.413386 9.692601 48 H 7.109459 9.856501 12.292797 6.111085 8.123700 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709127 12.825156 0.000000 10 C 3.191220 2.945104 4.383112 10.308133 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556551 12 C 3.571959 2.419622 3.596780 10.385310 1.549793 13 C 4.631441 3.311420 4.125877 11.733493 1.531781 14 C 3.005308 5.365019 6.865252 10.069501 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297956 12.858973 2.570163 17 C 5.440811 3.592123 4.418192 12.085073 2.544934 18 C 1.375826 5.982591 7.793712 6.859202 4.382408 19 C 6.832235 5.042152 4.744899 14.146688 3.860733 20 C 6.783160 4.579373 4.853464 13.434366 3.840038 21 C 6.065496 2.199277 1.324123 12.360930 3.507298 22 C 2.314959 6.420928 7.943117 7.768010 4.753079 23 C 7.360827 5.196046 4.986852 14.384302 4.326838 24 C 2.448989 6.709366 8.678386 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833074 4.039381 26 C 3.734771 7.909875 9.799256 4.832232 6.781737 27 C 2.828019 6.495837 8.632006 4.832472 5.530514 28 C 4.870192 8.771879 10.743086 3.509821 7.876740 29 C 4.212127 7.515972 9.685838 3.509862 6.824099 30 C 5.063493 8.598325 10.693779 2.592089 7.897763 31 C 6.457886 9.732980 11.845800 1.163537 9.213997 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999393 2.717556 4.209042 9.418612 2.165580 34 H 4.022860 3.298845 3.917526 11.048527 2.202771 35 H 2.764395 5.292330 7.051436 9.268790 2.819096 36 H 4.039518 5.460199 6.747556 11.021595 2.763156 37 H 3.252142 6.374534 7.830175 10.137787 3.497060 38 H 3.752380 1.945243 4.033687 9.615337 1.929747 39 H 5.199070 3.496011 4.751688 11.357904 2.709196 40 H 7.576656 5.867245 5.274376 15.005365 4.724257 41 H 7.518835 5.168706 5.456835 13.820768 4.711593 42 H 6.403138 3.227062 2.154185 12.973300 3.908273 43 H 3.358842 7.255809 8.682590 7.738162 5.766177 44 H 7.142380 2.102566 2.149676 12.020176 4.873406 45 H 4.093866 8.330786 10.071774 5.636195 7.082073 46 H 2.452315 5.728193 7.917407 5.653416 4.738575 47 H 5.836969 9.733180 11.646031 3.491064 8.862114 48 H 4.845923 7.644674 9.863838 3.491078 7.148785 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402089 5.991580 5.401064 22 C 3.912915 4.503778 6.154462 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522071 24 C 4.924542 5.527725 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153968 6.680269 8.288282 6.583083 4.722116 27 C 5.200667 5.763197 6.971315 5.365784 4.115781 28 C 7.344226 7.807077 9.382638 7.655738 5.970267 29 C 6.562278 7.035354 8.236754 6.632485 5.501299 30 C 7.522331 7.964579 9.362870 7.679872 6.298507 31 C 8.895493 9.287305 10.656642 8.982948 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745978 3.881369 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636363 6.479505 41 H 5.623912 5.704603 3.426535 5.379796 7.007021 42 H 4.969453 2.862398 3.711563 6.238418 5.568325 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339648 6.867104 8.570009 6.883394 4.849152 46 H 4.546970 5.148469 6.111424 4.615970 3.709013 47 H 8.285557 8.718970 10.374759 8.627711 6.868254 48 H 7.027571 7.462993 8.476428 6.967891 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090438 6.840388 4.147341 4.709940 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232386 9.085562 25 C 4.602945 4.080658 7.279561 5.198224 4.728679 26 C 9.106647 9.076559 2.508199 10.473415 10.449421 27 C 8.053486 7.460819 2.478564 9.350562 8.835530 28 C 10.293002 10.057129 3.777475 11.649524 11.440031 29 C 9.369780 8.619518 3.758545 10.646591 9.979893 30 C 10.414184 9.856197 4.267153 11.731557 11.230807 31 C 11.753773 11.065042 5.695679 13.054211 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612837 5.446799 5.718615 34 H 2.909147 4.161198 4.713756 4.189094 5.155992 35 H 4.550846 3.809548 4.075211 5.572536 4.968501 36 H 3.362124 2.986569 5.339830 4.148945 3.837234 37 H 4.552750 4.616872 4.323531 5.521847 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591111 7.109970 3.980728 5.090021 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483710 4.605624 7.994930 5.958428 5.140003 45 H 9.245806 9.484220 2.740926 10.618044 10.833727 46 H 7.274655 6.488058 2.666037 8.525529 7.850905 47 H 11.234356 11.094294 4.655296 12.600708 12.476573 48 H 9.697078 8.688946 4.628185 10.915310 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835110 0.000000 24 C 7.860291 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229730 8.000320 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169629 27 C 7.983286 3.768199 9.669928 1.403621 7.768630 28 C 10.003519 4.411547 12.148268 2.425143 10.004852 29 C 9.139156 4.951282 10.892459 2.426007 8.733117 30 C 10.088713 5.212540 12.075889 2.799650 9.808985 31 C 11.324062 6.617390 13.335234 4.228202 10.894854 32 H 4.797874 4.233764 4.857155 5.688929 5.924621 33 H 3.247275 3.775304 6.101355 4.631374 3.889952 34 H 2.645771 4.497635 5.139724 5.981846 4.132603 35 H 6.304830 4.871552 5.719318 4.864152 6.452138 36 H 5.961849 5.803181 4.322926 6.375289 6.415505 37 H 6.876198 4.697747 5.948902 5.370395 7.496886 38 H 3.671093 5.579707 5.075965 5.536581 3.129198 39 H 4.554385 7.206554 3.375023 7.310002 4.103270 40 H 4.637734 8.530779 2.164090 9.965468 5.932838 41 H 5.519946 9.390089 2.146725 9.746127 5.204044 42 H 1.080769 6.922605 4.803431 8.247872 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443438 44 H 3.135173 8.478643 5.778312 8.578897 1.081216 45 H 9.135443 2.738617 11.322612 2.164558 9.573087 46 H 7.325254 4.029015 8.748692 2.148149 7.001385 47 H 10.886378 5.076619 13.148527 3.409852 10.947174 48 H 9.441482 5.892844 11.027411 3.411071 8.806607 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512778 8.386296 33 H 5.731900 4.911271 6.825832 6.150528 7.008375 34 H 7.024878 6.428244 8.244709 7.741117 8.563287 35 H 6.187816 4.660843 7.125690 5.841481 6.979798 36 H 7.661146 6.340369 8.715526 7.574406 8.680376 37 H 6.510386 5.573791 7.606913 6.818057 7.743777 38 H 6.874908 5.163930 7.722064 6.239955 7.448551 39 H 8.704088 6.881619 9.575458 7.946371 9.241527 40 H 11.150002 10.190677 12.375508 11.514750 12.545681 41 H 11.133080 9.363960 12.047915 10.426416 11.729345 42 H 9.279397 8.531248 10.408372 9.745060 10.622635 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750881 8.196850 10.477818 9.042850 10.155986 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323249 3.300971 0.000000 34 H 9.926236 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289573 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520030 1.775664 37 H 9.049638 2.483864 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566725 3.473949 3.486974 39 H 10.381276 4.310386 4.507694 4.621275 3.491040 40 H 13.895328 4.521076 6.125988 4.662504 6.452587 41 H 12.859457 5.808582 6.569948 6.159439 5.525960 42 H 11.905805 4.726945 3.641031 2.544233 6.711969 43 H 6.626643 5.172323 4.590776 5.263125 5.934271 44 H 11.147532 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842645 5.943534 7.047770 6.647652 46 H 4.597639 5.563060 4.413112 5.916002 3.817516 47 H 2.673705 8.957233 7.720728 9.090638 8.141807 48 H 2.673387 8.041608 6.637202 8.267281 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133983 4.672333 2.394604 0.000000 40 H 4.961072 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195814 7.016117 4.496699 5.224845 4.234385 43 H 6.849190 5.674888 6.556683 8.261253 9.376086 44 H 7.091689 8.242648 3.647940 4.459927 6.724311 45 H 7.970150 6.712351 7.409599 9.223248 11.207159 46 H 5.513708 4.974413 4.243004 5.854091 9.416320 47 H 9.700430 8.515539 8.757591 10.637849 13.290389 48 H 7.821908 7.237628 6.324889 7.910475 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432982 7.587226 0.000000 44 H 5.409188 4.166874 9.274838 0.000000 45 H 11.589708 9.337875 2.281229 10.236704 0.000000 46 H 8.334681 7.935841 4.777592 7.401088 4.298879 47 H 13.105069 11.246644 4.716159 11.429300 2.459447 48 H 10.351903 10.136472 6.332083 8.996019 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699713093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157127980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001303 -0.000001636 -0.000001273 2 9 0.000000893 -0.000001220 0.000001112 3 9 -0.000000643 0.000000900 0.000002688 4 8 -0.000000481 0.000000776 0.000000672 5 7 0.000000332 -0.000000390 0.000002394 6 7 0.000000019 -0.000000202 -0.000001409 7 7 -0.000000257 0.000000260 0.000002735 8 7 0.000000209 -0.000000528 0.000004200 9 7 -0.000000825 0.000001220 -0.000003386 10 6 -0.000000120 0.000000123 0.000000492 11 6 0.000000204 -0.000000352 -0.000000642 12 6 0.000000495 -0.000000835 0.000001239 13 6 -0.000000209 0.000000204 0.000001264 14 6 -0.000000390 0.000000684 -0.000001224 15 6 0.000000479 -0.000000641 -0.000001331 16 6 0.000000281 -0.000000309 0.000001156 17 6 -0.000000800 0.000001122 0.000001493 18 6 0.000000690 -0.000000586 -0.000001805 19 6 0.000000003 -0.000000183 0.000001795 20 6 -0.000000942 0.000001359 0.000001994 21 6 0.000000497 -0.000000983 0.000003164 22 6 0.000001087 -0.000001643 -0.000001957 23 6 -0.000000580 0.000000611 0.000002303 24 6 0.000000174 -0.000000283 -0.000002225 25 6 0.000000015 0.000000187 0.000003476 26 6 0.000000493 -0.000000760 -0.000002795 27 6 -0.000000370 0.000000500 -0.000001784 28 6 0.000000375 -0.000000299 -0.000003229 29 6 -0.000000628 0.000000982 -0.000002256 30 6 -0.000000313 0.000000477 -0.000002744 31 6 -0.000000545 0.000000898 -0.000003178 32 1 0.000000510 -0.000000735 -0.000000565 33 1 0.000000579 -0.000000846 0.000000866 34 1 0.000000988 -0.000001312 0.000001127 35 1 -0.000000757 0.000001051 -0.000001310 36 1 -0.000000586 0.000000836 -0.000000891 37 1 -0.000000208 0.000000339 -0.000002089 38 1 -0.000000608 0.000000798 0.000001274 39 1 -0.000001209 0.000001615 0.000001321 40 1 0.000000465 -0.000000683 0.000001993 41 1 -0.000001457 0.000002006 0.000002289 42 1 0.000001060 -0.000001556 0.000003094 43 1 0.000001512 -0.000002136 -0.000002210 44 1 -0.000000619 0.000000758 0.000004237 45 1 0.000001093 -0.000001415 -0.000003064 46 1 -0.000000665 0.000000930 -0.000001454 47 1 0.000000585 -0.000000733 -0.000003586 48 1 -0.000001131 0.000001630 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001464 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 0.000000039 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= -3.23D-11 DEPred=-2.04D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.02755519D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 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D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.907858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632786 2.627175 2 9 0 -3.562663 -1.018514 1.751299 3 9 0 -6.953584 -0.906304 -1.481009 4 8 0 -0.769907 0.275814 -1.203404 5 7 0 -2.139054 1.986197 0.764149 6 7 0 1.556394 -1.068326 0.257607 7 7 0 -1.855462 2.696750 -0.349158 8 7 0 -3.726680 3.486143 0.631587 9 7 0 8.613812 0.927535 -1.746048 10 6 0 -1.497874 -0.216070 -0.101648 11 6 0 -0.873039 -1.582424 0.305176 12 6 0 -1.382072 0.793757 1.068265 13 6 0 -2.971753 -0.418644 -0.466335 14 6 0 -0.802256 -2.536134 -0.888745 15 6 0 0.489376 -1.405797 0.914328 16 6 0 -3.934346 -0.803642 0.467646 17 6 0 -3.417767 -0.208007 -1.772169 18 6 0 2.655993 -0.964094 1.077920 19 6 0 -5.274481 -0.974184 0.158668 20 6 0 -4.752306 -0.367953 -2.134256 21 6 0 -3.261219 2.458866 1.325380 22 6 0 2.411949 -1.233482 2.402318 23 6 0 -5.660314 -0.748651 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836351 3.584686 -0.383244 26 6 0 5.139643 -0.644943 1.221767 27 6 0 3.983056 -0.109424 -0.833028 28 6 0 6.342573 -0.258789 0.652482 29 6 0 5.180599 0.277888 -1.414168 30 6 0 6.368007 0.206161 -0.671384 31 6 0 7.605752 0.603567 -1.263682 32 1 0 -1.530975 -2.008813 1.069282 33 1 0 -0.331598 1.063821 1.198897 34 1 0 -1.765744 0.383477 2.000968 35 1 0 -0.133827 -2.135140 -1.652078 36 1 0 -1.794015 -2.674792 -1.327219 37 1 0 -0.424407 -3.511141 -0.570263 38 1 0 -0.985535 1.225446 -1.277856 39 1 0 -2.686367 0.083519 -2.517736 40 1 0 -5.988707 -1.269884 0.918397 41 1 0 -5.088730 -0.202487 -3.152005 42 1 0 -3.687351 2.035982 2.224069 43 1 0 3.095249 -1.209115 3.239876 44 1 0 -2.900792 4.328133 -1.165653 45 1 0 5.137252 -1.017219 2.241199 46 1 0 3.057627 -0.056160 -1.396367 47 1 0 7.264182 -0.319469 1.222285 48 1 0 5.204281 0.637573 -2.437898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545597 4.266737 6.301771 0.000000 5 N 4.998331 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687275 3.058258 4.821103 7 N 5.869745 4.596700 6.344598 2.787310 1.350838 8 N 7.094572 4.644631 5.845474 4.734544 2.188142 9 N 9.345223 12.817375 15.677277 9.421963 11.092609 10 C 3.815762 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593721 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952751 4.110091 6.391084 2.829683 4.997056 15 C 1.749178 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638719 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884012 3.516312 5.730073 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040180 5.810470 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079830 6.603967 25 C 7.016544 5.125745 6.190774 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753176 27 C 4.966852 8.027644 10.984761 4.782912 6.665046 28 C 6.077124 9.994913 13.481797 7.370040 8.774419 29 C 6.285557 9.388582 12.192013 5.954238 7.825644 30 C 6.759504 10.295019 13.392455 7.158052 8.809050 31 C 8.184049 11.681385 14.639030 8.382286 10.049130 32 H 2.797427 2.360847 6.092963 3.311170 4.052527 33 H 3.241505 3.883433 7.410397 2.565953 2.075255 34 H 3.293375 2.292778 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931694 2.533496 5.181169 36 H 4.822405 3.917735 5.456405 3.125732 5.120322 37 H 3.893469 4.631576 7.088355 3.855031 5.911125 38 H 5.145115 4.566479 6.340602 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832820 40 H 6.972949 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780829 3.093381 5.749167 4.832933 2.128630 43 H 2.449391 6.824953 11.106641 6.073481 6.613408 44 H 7.958218 6.126444 6.627511 4.578579 3.128744 45 H 4.435290 8.713698 12.651302 6.959292 8.009171 46 H 4.893373 7.393387 10.047599 3.846747 5.987032 47 H 6.780743 10.862278 14.484372 8.413377 9.692617 48 H 7.109461 9.856536 12.292797 6.111118 8.123821 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985264 2.255318 0.000000 9 N 7.602976 10.709207 12.825263 0.000000 10 C 3.191232 2.945106 4.383102 10.308156 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571988 2.419622 3.596779 10.385372 1.549793 13 C 4.631446 3.311422 4.125858 11.733507 1.531781 14 C 3.005298 5.365023 6.865237 10.069474 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297937 12.858992 2.570162 17 C 5.440810 3.592126 4.418169 12.085074 2.544934 18 C 1.375826 5.982605 7.793738 6.859203 4.382413 19 C 6.832240 5.042155 4.744877 14.146701 3.860733 20 C 6.783158 4.579376 4.853437 13.434363 3.840038 21 C 6.065526 2.199277 1.324123 12.361028 3.507289 22 C 2.314959 6.420914 7.943117 7.768014 4.753072 23 C 7.360827 5.196049 4.986826 14.384305 4.326838 24 C 2.448988 6.709400 8.678434 5.391740 5.484828 25 C 6.430974 1.323532 1.353617 11.833171 4.039377 26 C 3.734773 7.909880 9.799279 4.832232 6.781740 27 C 2.828015 6.495924 8.632104 4.832473 5.530541 28 C 4.870194 8.771902 10.743128 3.509821 7.876748 29 C 4.212124 7.516069 9.685950 3.509862 6.824127 30 C 5.063493 8.598389 10.693863 2.592089 7.897782 31 C 6.457885 9.733054 11.845898 1.163537 9.214018 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999431 2.717553 4.209046 9.418685 2.165580 34 H 4.022889 3.298845 3.917527 11.048588 2.202772 35 H 2.764387 5.292333 7.051421 9.268765 2.819093 36 H 4.039511 5.460205 6.747536 11.021571 2.763157 37 H 3.252121 6.374537 7.830162 10.137737 3.497060 38 H 3.752391 1.945248 4.033683 9.615373 1.929747 39 H 5.199067 3.496014 4.751667 11.357901 2.709197 40 H 7.576663 5.867248 5.274355 15.005382 4.724256 41 H 7.518830 5.168708 5.456807 13.820757 4.711593 42 H 6.403167 3.227062 2.154185 12.973399 3.908261 43 H 3.358842 7.255790 8.682588 7.738169 5.766169 44 H 7.142404 2.102567 2.149676 12.020275 4.873403 45 H 4.093873 8.330760 10.071763 5.636194 7.082067 46 H 2.452307 5.728316 7.917533 5.653417 4.738614 47 H 5.836971 9.733186 11.646057 3.491064 8.862117 48 H 4.845918 7.644803 9.863982 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560903 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404101 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829182 20 C 4.740727 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991566 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527760 6.982615 5.318029 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153970 6.680283 8.288284 6.583086 4.722118 27 C 5.200663 5.763267 6.971331 5.365747 4.115779 28 C 7.344228 7.807104 9.382643 7.655734 5.970269 29 C 6.562274 7.035428 8.236771 6.632447 5.501297 30 C 7.522330 7.964632 9.362881 7.679850 6.298507 31 C 8.895491 9.287364 10.656655 8.982923 7.708701 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614702 4.907389 40 H 5.161762 5.049967 3.426967 5.636349 6.479510 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711541 6.238399 5.568331 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339656 6.867095 8.570006 6.883415 4.849158 46 H 4.546962 5.148563 6.111447 4.615913 3.709009 47 H 8.285560 8.718985 10.374760 8.627715 6.868256 48 H 7.027565 7.463084 8.476449 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090419 6.840416 4.147320 4.709918 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232395 9.085559 25 C 4.602938 4.080647 7.279578 5.198215 4.728666 26 C 9.106655 9.076554 2.508200 10.473421 10.449415 27 C 8.053505 7.460823 2.478564 9.350575 8.835530 28 C 10.293012 10.057124 3.777476 11.649531 11.440025 29 C 9.369800 8.619522 3.758545 10.646605 9.979892 30 C 10.414200 9.856197 4.267154 11.731569 11.230804 31 C 11.753791 11.065043 5.695680 13.054224 12.426719 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468693 3.612863 5.446800 5.718614 34 H 2.909152 4.161201 4.713780 4.189099 5.155995 35 H 4.550831 3.809530 4.075210 5.572516 4.968480 36 H 3.362107 2.986567 5.339827 4.148925 3.837226 37 H 4.552744 4.616869 4.323520 5.521840 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591087 7.110002 3.980698 5.089993 43 H 7.567355 8.279021 2.219692 8.921962 9.548454 44 H 5.483704 4.605615 7.994945 5.958421 5.139992 45 H 9.245810 9.484213 2.740927 10.618049 10.833721 46 H 7.274680 6.488067 2.666037 8.525545 7.850908 47 H 11.234364 11.094287 4.655296 12.600714 12.476566 48 H 9.697102 8.688953 4.628184 10.915327 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711881 8.835112 0.000000 24 C 7.860340 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229720 8.000360 0.000000 26 C 8.956498 3.029917 11.059129 1.403617 9.169641 27 C 7.983380 3.768202 9.669933 1.403621 7.768724 28 C 10.003562 4.411548 12.148268 2.425144 10.004883 29 C 9.139260 4.951285 10.892463 2.426007 8.733225 30 C 10.088792 5.212543 12.075892 2.799651 9.809060 31 C 11.324153 6.617393 13.335237 4.228203 10.894942 32 H 4.797863 4.233765 4.857161 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631419 3.889952 34 H 2.645771 4.497638 5.139728 5.981883 4.132604 35 H 6.304817 4.871559 5.719296 4.864143 6.452130 36 H 5.961830 5.803184 4.322910 6.375280 6.415499 37 H 6.876187 4.697753 5.948894 5.370370 7.496881 38 H 3.671090 5.579687 5.075966 5.536592 3.129196 39 H 4.554368 7.206542 3.375023 7.309996 4.103258 40 H 4.637715 8.530789 2.164090 9.965480 5.932830 41 H 5.519925 9.390082 2.146725 9.746119 5.204030 42 H 1.080769 6.922617 4.803401 8.247924 3.149725 43 H 7.584462 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778303 8.578934 1.081216 45 H 9.135437 2.738614 11.322613 2.164559 9.573066 46 H 7.325372 4.029019 8.748699 2.148149 7.001511 47 H 10.886406 5.076619 13.148527 3.409852 10.947188 48 H 9.441613 5.892848 11.027416 3.411071 8.806750 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386294 33 H 5.731917 4.911360 6.825864 6.150619 7.008440 34 H 7.024896 6.428311 8.244739 7.741187 8.563340 35 H 6.187824 4.660804 7.125690 5.841441 6.979778 36 H 7.661150 6.340338 8.715523 7.574373 8.680357 37 H 6.510385 5.573729 7.606899 6.817992 7.743736 38 H 6.874902 5.163976 7.722067 6.240004 7.448578 39 H 8.704078 6.881618 9.575449 7.946370 9.241523 40 H 11.150012 10.190693 12.375520 11.514767 12.545696 41 H 11.133071 9.363953 12.047904 10.426407 11.729335 42 H 9.279428 8.531339 10.408421 9.745163 10.622716 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750889 8.196945 10.477846 9.042960 10.156061 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323319 3.300967 0.000000 34 H 9.926294 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520026 1.775663 37 H 9.049591 2.483866 4.905998 4.855766 1.774300 38 H 8.613776 4.033237 2.566722 3.473950 3.486974 39 H 10.381272 4.310393 4.507692 4.621278 3.491027 40 H 13.895345 4.521080 6.125989 4.662508 6.452568 41 H 12.859446 5.808589 6.569946 6.159442 5.525938 42 H 11.905897 4.726929 3.641037 2.544233 6.711952 43 H 6.626650 5.172324 4.590764 5.263125 5.934279 44 H 11.147621 6.857712 4.779915 5.184220 7.047453 45 H 4.583081 6.842653 5.943521 7.047766 6.647679 46 H 4.597639 5.563052 4.413229 5.916086 3.817450 47 H 2.673705 8.957236 7.720745 9.090656 8.141816 48 H 2.673388 8.041601 6.637312 8.267366 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961049 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195786 7.016101 4.496694 5.224825 4.234355 43 H 6.849194 5.674898 6.556660 8.261240 9.376098 44 H 7.091687 8.242644 3.647940 4.459917 6.724305 45 H 7.970170 6.712378 7.409576 9.223237 11.207168 46 H 5.513660 4.974324 4.243079 5.854097 9.416338 47 H 9.700435 8.515539 8.757585 10.637837 13.290399 48 H 7.821861 7.237542 6.324959 7.910479 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409176 4.166875 9.274821 0.000000 45 H 11.589700 9.337877 2.281219 10.236678 0.000000 46 H 8.334675 7.935952 4.777601 7.401217 4.298879 47 H 13.105057 11.246679 4.716158 11.429311 2.459445 48 H 10.351895 10.136597 6.332093 8.996168 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696121146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153535305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2296 2031. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001213 -0.000001823 -0.000001537 2 9 0.000000791 -0.000001186 0.000000931 3 9 -0.000000700 0.000000866 0.000002700 4 8 -0.000000646 0.000000761 0.000000472 5 7 0.000000392 -0.000000697 0.000002285 6 7 0.000000273 -0.000000130 -0.000001400 7 7 -0.000000129 0.000000118 0.000002606 8 7 0.000000335 -0.000000410 0.000003912 9 7 -0.000000797 0.000001247 -0.000003420 10 6 0.000000065 -0.000000062 0.000000675 11 6 0.000000132 -0.000000081 -0.000000548 12 6 0.000000491 -0.000000627 0.000001153 13 6 -0.000000203 0.000000311 0.000001036 14 6 -0.000000365 0.000000435 -0.000001316 15 6 0.000000433 -0.000000589 -0.000000929 16 6 0.000000202 -0.000000431 0.000001547 17 6 -0.000000847 0.000001106 0.000001493 18 6 0.000000343 -0.000000792 -0.000001891 19 6 0.000000201 -0.000000171 0.000001939 20 6 -0.000001025 0.000001316 0.000002032 21 6 0.000000704 -0.000000848 0.000003180 22 6 0.000001231 -0.000001504 -0.000001883 23 6 -0.000000488 0.000000758 0.000002057 24 6 0.000000312 -0.000000310 -0.000002167 25 6 -0.000000443 0.000000237 0.000003981 26 6 0.000000699 -0.000000765 -0.000002816 27 6 -0.000000384 0.000000663 -0.000002047 28 6 0.000000268 -0.000000435 -0.000003038 29 6 -0.000000655 0.000000962 -0.000002164 30 6 -0.000000288 0.000000520 -0.000002902 31 6 -0.000000690 0.000000888 -0.000003081 32 1 0.000000551 -0.000000737 -0.000000592 33 1 0.000000544 -0.000000768 0.000000900 34 1 0.000000902 -0.000001392 0.000001097 35 1 -0.000000725 0.000001092 -0.000001320 36 1 -0.000000584 0.000000841 -0.000000890 37 1 -0.000000227 0.000000371 -0.000002075 38 1 -0.000000592 0.000000834 0.000001316 39 1 -0.000001129 0.000001609 0.000001362 40 1 0.000000439 -0.000000687 0.000002005 41 1 -0.000001474 0.000001998 0.000002276 42 1 0.000000999 -0.000001490 0.000003111 43 1 0.000001572 -0.000002091 -0.000002229 44 1 -0.000000547 0.000000674 0.000004241 45 1 0.000001046 -0.000001450 -0.000003035 46 1 -0.000000628 0.000000946 -0.000001426 47 1 0.000000580 -0.000000743 -0.000003594 48 1 -0.000001152 0.000001666 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000042 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= -1.36D-11 DEPred=-1.91D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.62073689D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00004 0.00004 -2.96781 D90 0.17578 0.00000 0.00000 0.00004 0.00004 0.17582 D91 0.18829 0.00000 0.00000 0.00004 0.00004 0.18834 D92 -2.95127 0.00000 0.00000 0.00005 0.00005 -2.95122 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.281336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632843 2.627166 2 9 0 -3.562652 -1.018485 1.751316 3 9 0 -6.953603 -0.906284 -1.480961 4 8 0 -0.769912 0.275770 -1.203436 5 7 0 -2.139017 1.986197 0.764108 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696727 -0.349216 8 7 0 -3.726612 3.486177 0.631555 9 7 0 8.613783 0.927637 -1.746006 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582445 0.305174 12 6 0 -1.382047 0.793751 1.068233 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802271 -2.536169 -0.888736 15 6 0 0.489369 -1.405823 0.914326 16 6 0 -3.934345 -0.803627 0.467663 17 6 0 -3.417781 -0.208033 -1.772166 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974158 0.158700 20 6 0 -4.752326 -0.367969 -2.134239 21 6 0 -3.261159 2.458900 1.325355 22 6 0 2.411945 -1.233530 2.402313 23 6 0 -5.660328 -0.748641 -1.156120 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836302 3.584685 -0.383295 26 6 0 5.139638 -0.644996 1.221755 27 6 0 3.983032 -0.109350 -0.832996 28 6 0 6.342564 -0.258817 0.652480 29 6 0 5.180571 0.277988 -1.414126 30 6 0 6.367986 0.206211 -0.671359 31 6 0 7.605727 0.603645 -1.263647 32 1 0 -1.530986 -2.008821 1.069285 33 1 0 -0.331569 1.063803 1.198853 34 1 0 -1.765717 0.383487 2.000944 35 1 0 -0.133834 -2.135190 -1.652071 36 1 0 -1.794029 -2.674820 -1.327213 37 1 0 -0.424435 -3.511177 -0.570242 38 1 0 -0.985530 1.225404 -1.277898 39 1 0 -2.686384 0.083472 -2.517745 40 1 0 -5.988707 -1.269838 0.918441 41 1 0 -5.088758 -0.202515 -3.151987 42 1 0 -3.687282 2.036040 2.224060 43 1 0 3.095248 -1.209172 3.239870 44 1 0 -2.900742 4.328119 -1.165714 45 1 0 5.137255 -1.017335 2.241165 46 1 0 3.057597 -0.056047 -1.396322 47 1 0 7.264179 -0.319537 1.222269 48 1 0 5.204244 0.637733 -2.437836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545624 4.266738 6.301770 0.000000 5 N 4.998362 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821068 7 N 5.869781 4.596698 6.344595 2.787306 1.350838 8 N 7.094600 4.644645 5.845503 4.734552 2.188142 9 N 9.345220 12.817341 15.677277 9.421945 11.092516 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110103 6.391099 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944616 4.298683 5.638694 19 C 6.554757 2.338538 2.347879 4.869179 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884036 3.516326 5.730097 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040202 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603920 25 C 7.016578 5.125751 6.190786 3.986416 2.087559 26 C 4.702747 8.726385 12.394331 6.453848 7.753157 27 C 4.966850 8.027611 10.984760 4.782889 6.664948 28 C 6.077122 9.994891 13.481797 7.370043 8.774381 29 C 6.285554 9.388547 12.192012 5.954213 7.825538 30 C 6.759501 10.294989 13.392455 7.158040 8.808973 31 C 8.184046 11.681353 14.639030 8.382270 10.049043 32 H 2.797423 2.360847 6.092956 3.311170 4.052530 33 H 3.241544 3.883432 7.410397 2.565957 2.075255 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958514 6.931720 2.533495 5.181169 36 H 4.822394 3.917756 5.456424 3.125718 5.120324 37 H 3.893442 4.631582 7.088365 3.855030 5.911126 38 H 5.145147 4.566480 6.340601 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331791 3.832823 40 H 6.972940 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780848 3.093403 5.749200 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073507 6.613418 44 H 7.958253 6.126448 6.627522 4.578580 3.128744 45 H 4.435289 8.713687 12.651300 6.959312 8.009184 46 H 4.893371 7.393349 10.047597 3.846705 5.986903 47 H 6.780742 10.862260 14.484373 8.413386 9.692596 48 H 7.109459 9.856497 12.292797 6.111081 8.123686 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709115 12.825142 0.000000 10 C 3.191219 2.945103 4.383112 10.308129 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571955 2.419622 3.596780 10.385301 1.549793 13 C 4.631440 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069505 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858970 2.570163 17 C 5.440811 3.592124 4.418194 12.085072 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042152 4.744901 14.146685 3.860733 20 C 6.783160 4.579374 4.853467 13.434366 3.840038 21 C 6.065492 2.199277 1.324123 12.360917 3.507298 22 C 2.314959 6.420929 7.943116 7.768010 4.753079 23 C 7.360826 5.196046 4.986855 14.384301 4.326838 24 C 2.448989 6.709360 8.678379 5.391739 5.484815 25 C 6.430944 1.323532 1.353616 11.833061 4.039381 26 C 3.734770 7.909871 9.799251 4.832231 6.781736 27 C 2.828019 6.495826 8.631994 4.832472 5.530510 28 C 4.870192 8.771874 10.743078 3.509821 7.876738 29 C 4.212128 7.515960 9.685824 3.509862 6.824095 30 C 5.063493 8.598316 10.693768 2.592089 7.897760 31 C 6.457886 9.732969 11.845787 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999388 2.717556 4.209042 9.418601 2.165580 34 H 4.022856 3.298845 3.917526 11.048518 2.202771 35 H 2.764396 5.292330 7.051437 9.268794 2.819096 36 H 4.039519 5.460198 6.747557 11.021599 2.763156 37 H 3.252145 6.374533 7.830176 10.137794 3.497060 38 H 3.752379 1.945243 4.033688 9.615331 1.929747 39 H 5.199070 3.496012 4.751690 11.357904 2.709196 40 H 7.576655 5.867245 5.274377 15.005362 4.724257 41 H 7.518835 5.168707 5.456838 13.820769 4.711593 42 H 6.403133 3.227062 2.154185 12.973287 3.908274 43 H 3.358843 7.255812 8.682590 7.738161 5.766178 44 H 7.142377 2.102566 2.149676 12.020162 4.873406 45 H 4.093866 8.330785 10.071772 5.636195 7.082073 46 H 2.452316 5.728180 7.917394 5.653416 4.738570 47 H 5.836969 9.733176 11.646024 3.491064 8.862113 48 H 4.845924 7.644659 9.863822 3.491078 7.148781 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404077 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402091 5.991581 5.401063 22 C 3.912916 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527720 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006491 6.469745 6.135884 26 C 6.153967 6.680266 8.288282 6.583084 4.722116 27 C 5.200667 5.763188 6.971313 5.365788 4.115781 28 C 7.344226 7.807072 9.382637 7.655740 5.970267 29 C 6.562279 7.035345 8.236752 6.632489 5.501299 30 C 7.522331 7.964572 9.362868 7.679875 6.298507 31 C 8.895493 9.287297 10.656640 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188005 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235431 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636365 6.479504 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568324 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339648 6.867103 8.570008 6.883393 4.849152 46 H 4.546971 5.148459 6.111422 4.615975 3.709014 47 H 8.285557 8.718966 10.374758 8.627712 6.868253 48 H 7.027572 7.462982 8.476425 6.967897 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090440 6.840384 4.147342 4.709942 22 C 6.648540 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880916 7.709735 1.467738 9.232384 9.085562 25 C 4.602946 4.080660 7.279558 5.198224 4.728681 26 C 9.106646 9.076559 2.508199 10.473414 10.449421 27 C 8.053483 7.460818 2.478564 9.350560 8.835530 28 C 10.293000 10.057128 3.777475 11.649522 11.440031 29 C 9.369777 8.619517 3.758545 10.646589 9.979893 30 C 10.414181 9.856197 4.267153 11.731556 11.230807 31 C 11.753770 11.065041 5.695679 13.054209 12.426722 32 H 2.755099 3.857029 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612833 5.446799 5.718616 34 H 2.909147 4.161198 4.713752 4.189094 5.155992 35 H 4.550848 3.809549 4.075212 5.572538 4.968503 36 H 3.362127 2.986569 5.339831 4.148947 3.837235 37 H 4.552751 4.616872 4.323533 5.521849 5.572834 38 H 3.982394 2.866162 4.858447 5.029614 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591113 7.109966 3.980730 5.090024 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483711 4.605626 7.994928 5.958428 5.140005 45 H 9.245805 9.484220 2.740925 10.618043 10.833727 46 H 7.274653 6.488057 2.666037 8.525527 7.850905 47 H 11.234355 11.094294 4.655296 12.600707 12.476573 48 H 9.697075 8.688944 4.628185 10.915308 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711905 8.835110 0.000000 24 C 7.860284 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229731 8.000314 0.000000 26 C 8.956467 3.029917 11.059128 1.403617 9.169624 27 C 7.983275 3.768198 9.669927 1.403621 7.768619 28 C 10.003512 4.411547 12.148267 2.425143 10.004845 29 C 9.139143 4.951281 10.892458 2.426007 8.733104 30 C 10.088702 5.212540 12.075888 2.799650 9.808975 31 C 11.324050 6.617390 13.335234 4.228202 10.894842 32 H 4.797874 4.233763 4.857154 5.688929 5.924621 33 H 3.247275 3.775305 6.101355 4.631368 3.889951 34 H 2.645771 4.497634 5.139724 5.981840 4.132603 35 H 6.304831 4.871552 5.719321 4.864154 6.452139 36 H 5.961851 5.803181 4.322928 6.375290 6.415506 37 H 6.876199 4.697746 5.948903 5.370398 7.496886 38 H 3.671094 5.579709 5.075965 5.536579 3.129198 39 H 4.554387 7.206555 3.375023 7.310002 4.103272 40 H 4.637735 8.530777 2.164090 9.965467 5.932838 41 H 5.519949 9.390090 2.146725 9.746128 5.204046 42 H 1.080769 6.922603 4.803434 8.247865 3.149724 43 H 7.584459 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478644 5.778313 8.578891 1.081216 45 H 9.135440 2.738617 11.322612 2.164558 9.573086 46 H 7.325241 4.029015 8.748692 2.148149 7.001371 47 H 10.886371 5.076619 13.148527 3.409852 10.947169 48 H 9.441467 5.892844 11.027410 3.411071 8.806591 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731896 4.911260 6.825826 6.150516 7.008366 34 H 7.024874 6.428236 8.244704 7.741108 8.563280 35 H 6.187816 4.660847 7.125691 5.841486 6.979801 36 H 7.661147 6.340372 8.715527 7.574410 8.680379 37 H 6.510388 5.573798 7.606916 6.818065 7.743783 38 H 6.874907 5.163924 7.722062 6.239949 7.448546 39 H 8.704089 6.881618 9.575458 7.946370 9.241527 40 H 11.150000 10.190675 12.375507 11.514748 12.545679 41 H 11.133081 9.363961 12.047915 10.426417 11.729346 42 H 9.279391 8.531237 10.408364 9.745048 10.622624 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750877 8.196839 10.477811 9.042836 10.155975 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323239 3.300971 0.000000 34 H 9.926227 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955289 2.501189 4.743111 4.520031 1.775664 37 H 9.049644 2.483864 4.905993 4.855765 1.774300 38 H 8.613738 4.033237 2.566725 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621275 3.491041 40 H 13.895326 4.521076 6.125988 4.662504 6.452589 41 H 12.859458 5.808581 6.569948 6.159439 5.525962 42 H 11.905793 4.726946 3.641031 2.544233 6.711970 43 H 6.626642 5.172323 4.590777 5.263125 5.934270 44 H 11.147519 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943533 7.047768 6.647651 46 H 4.597639 5.563060 4.413099 5.915992 3.817522 47 H 2.673705 8.957233 7.720723 9.090633 8.141807 48 H 2.673387 8.041609 6.637188 8.267271 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394605 0.000000 40 H 4.961075 6.180689 6.006823 4.954206 0.000000 41 H 4.505256 6.274437 4.731558 2.501090 4.303193 42 H 6.195817 7.016118 4.496700 5.224847 4.234386 43 H 6.849190 5.674887 6.556686 8.261254 9.376084 44 H 7.091689 8.242648 3.647940 4.459929 6.724311 45 H 7.970149 6.712351 7.409600 9.223249 11.207158 46 H 5.513712 4.974422 4.242996 5.854091 9.416318 47 H 9.700431 8.515542 8.757590 10.637849 13.290387 48 H 7.821913 7.237637 6.324881 7.910475 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989753 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409190 4.166874 9.274840 0.000000 45 H 11.589709 9.337871 2.281229 10.236703 0.000000 46 H 8.334681 7.935829 4.777592 7.401074 4.298879 47 H 13.105070 11.246636 4.716159 11.429295 2.459447 48 H 10.351904 10.136458 6.332082 8.996001 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700859022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158273961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2479 1013. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001320 -0.000001650 -0.000001242 2 9 0.000000901 -0.000001232 0.000001138 3 9 -0.000000655 0.000000901 0.000002680 4 8 -0.000000448 0.000000782 0.000000684 5 7 0.000000248 -0.000000374 0.000002442 6 7 0.000000009 -0.000000203 -0.000001418 7 7 -0.000000203 0.000000285 0.000002737 8 7 0.000000223 -0.000000568 0.000004277 9 7 -0.000000845 0.000001212 -0.000003379 10 6 -0.000000169 0.000000142 0.000000488 11 6 0.000000202 -0.000000389 -0.000000680 12 6 0.000000518 -0.000000856 0.000001241 13 6 -0.000000222 0.000000199 0.000001271 14 6 -0.000000398 0.000000705 -0.000001205 15 6 0.000000481 -0.000000625 -0.000001345 16 6 0.000000282 -0.000000283 0.000001088 17 6 -0.000000766 0.000001118 0.000001518 18 6 0.000000723 -0.000000600 -0.000001814 19 6 -0.000000014 -0.000000185 0.000001775 20 6 -0.000000943 0.000001364 0.000001987 21 6 0.000000490 -0.000000999 0.000003154 22 6 0.000001049 -0.000001628 -0.000001945 23 6 -0.000000562 0.000000595 0.000002358 24 6 0.000000175 -0.000000276 -0.000002230 25 6 0.000000008 0.000000187 0.000003400 26 6 0.000000475 -0.000000757 -0.000002791 27 6 -0.000000374 0.000000485 -0.000001767 28 6 0.000000375 -0.000000304 -0.000003214 29 6 -0.000000651 0.000000989 -0.000002273 30 6 -0.000000319 0.000000478 -0.000002738 31 6 -0.000000488 0.000000911 -0.000003201 32 1 0.000000516 -0.000000735 -0.000000557 33 1 0.000000583 -0.000000848 0.000000865 34 1 0.000000993 -0.000001302 0.000001119 35 1 -0.000000759 0.000001049 -0.000001309 36 1 -0.000000578 0.000000837 -0.000000889 37 1 -0.000000209 0.000000340 -0.000002093 38 1 -0.000000616 0.000000793 0.000001275 39 1 -0.000001224 0.000001615 0.000001320 40 1 0.000000472 -0.000000683 0.000001993 41 1 -0.000001459 0.000002009 0.000002280 42 1 0.000001076 -0.000001545 0.000003064 43 1 0.000001507 -0.000002135 -0.000002209 44 1 -0.000000624 0.000000774 0.000004228 45 1 0.000001101 -0.000001414 -0.000003068 46 1 -0.000000663 0.000000930 -0.000001461 47 1 0.000000592 -0.000000735 -0.000003580 48 1 -0.000001131 0.000001626 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004277 RMS 0.000001465 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 0.000000048 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= 4.55D-13 DEPred=-2.28D-11 R=-1.99D-02 Trust test=-1.99D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.50057465D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 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2.10125 A77 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 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D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.761868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632778 2.627176 2 9 0 -3.562664 -1.018517 1.751298 3 9 0 -6.953581 -0.906308 -1.481014 4 8 0 -0.769907 0.275819 -1.203400 5 7 0 -2.139059 1.986198 0.764154 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855466 2.696753 -0.349152 8 7 0 -3.726689 3.486139 0.631590 9 7 0 8.613816 0.927522 -1.746053 10 6 0 -1.497875 -0.216067 -0.101647 11 6 0 -0.873038 -1.582421 0.305177 12 6 0 -1.382075 0.793758 1.068269 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802254 -2.536130 -0.888745 15 6 0 0.489377 -1.405793 0.914328 16 6 0 -3.934346 -0.803644 0.467644 17 6 0 -3.417765 -0.208004 -1.772169 18 6 0 2.655995 -0.964091 1.077921 19 6 0 -5.274480 -0.974187 0.158664 20 6 0 -4.752304 -0.367952 -2.134258 21 6 0 -3.261227 2.458862 1.325382 22 6 0 2.411949 -1.233475 2.402319 23 6 0 -5.660312 -0.748653 -1.156156 24 6 0 3.943147 -0.572106 0.491541 25 6 0 -2.836358 3.584686 -0.383239 26 6 0 5.139644 -0.644939 1.221768 27 6 0 3.983059 -0.109431 -0.833031 28 6 0 6.342575 -0.258789 0.652482 29 6 0 5.180603 0.277879 -1.414171 30 6 0 6.368010 0.206155 -0.671386 31 6 0 7.605755 0.603557 -1.263686 32 1 0 -1.530973 -2.008812 1.069282 33 1 0 -0.331601 1.063823 1.198901 34 1 0 -1.765747 0.383476 2.000971 35 1 0 -0.133826 -2.135134 -1.652079 36 1 0 -1.794013 -2.674789 -1.327219 37 1 0 -0.424403 -3.511137 -0.570266 38 1 0 -0.985535 1.225451 -1.277852 39 1 0 -2.686365 0.083523 -2.517736 40 1 0 -5.988707 -1.269890 0.918393 41 1 0 -5.088727 -0.202485 -3.152007 42 1 0 -3.687359 2.035975 2.224070 43 1 0 3.095249 -1.209107 3.239877 44 1 0 -2.900799 4.328134 -1.165646 45 1 0 5.137252 -1.017210 2.241202 46 1 0 3.057631 -0.056169 -1.396371 47 1 0 7.264183 -0.319466 1.222286 48 1 0 5.204285 0.637558 -2.437904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545594 4.266736 6.301772 0.000000 5 N 4.998327 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332763 8.687275 3.058258 4.821107 7 N 5.869741 4.596700 6.344599 2.787310 1.350838 8 N 7.094569 4.644629 5.845470 4.734544 2.188142 9 N 9.345223 12.817379 15.677278 9.421966 11.092621 10 C 3.815760 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826789 14 C 3.952753 4.110090 6.391082 2.829684 4.997056 15 C 1.749179 4.155663 7.834844 2.983017 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255247 9.944619 4.298674 5.638723 19 C 6.554763 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884009 3.516310 5.730071 4.167384 1.340765 22 C 1.712524 6.013821 10.143987 5.040177 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623875 11.078870 5.079831 6.603973 25 C 7.016541 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726404 12.394331 6.453838 7.753181 27 C 4.966852 8.027648 10.984762 4.782915 6.665057 28 C 6.077124 9.994916 13.481797 7.370040 8.774425 29 C 6.285557 9.388586 12.192013 5.954241 7.825656 30 C 6.759504 10.295023 13.392455 7.158054 8.809060 31 C 8.184049 11.681389 14.639030 8.382288 10.049141 32 H 2.797427 2.360847 6.092964 3.311170 4.052527 33 H 3.241501 3.883433 7.410397 2.565953 2.075255 34 H 3.293372 2.292779 6.379764 3.357273 2.058591 35 H 4.400758 4.958501 6.931691 2.533496 5.181169 36 H 4.822407 3.917733 5.456403 3.125734 5.120322 37 H 3.893472 4.631575 7.088354 3.855031 5.911125 38 H 5.145111 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832820 40 H 6.972950 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780827 3.093378 5.749164 4.832932 2.128630 43 H 2.449391 6.824954 11.106642 6.073479 6.613407 44 H 7.958215 6.126443 6.627509 4.578579 3.128744 45 H 4.435290 8.713699 12.651302 6.959291 8.009172 46 H 4.893373 7.393391 10.047600 3.846751 5.987045 47 H 6.780743 10.862281 14.484372 8.413377 9.692622 48 H 7.109462 9.856541 12.292798 6.111123 8.123835 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985268 2.255318 0.000000 9 N 7.602976 10.709219 12.825278 0.000000 10 C 3.191233 2.945106 4.383101 10.308160 0.000000 11 C 2.483687 4.438991 5.825820 10.025355 1.556551 12 C 3.571992 2.419622 3.596779 10.385381 1.549793 13 C 4.631447 3.311422 4.125856 11.733510 1.531781 14 C 3.005296 5.365023 6.865236 10.069470 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152310 4.297934 12.858995 2.570162 17 C 5.440810 3.592126 4.418166 12.085075 2.544934 18 C 1.375826 5.982608 7.793742 6.859203 4.382414 19 C 6.832241 5.042156 4.744874 14.146703 3.860733 20 C 6.783158 4.579376 4.853434 13.434363 3.840038 21 C 6.065531 2.199277 1.324123 12.361042 3.507287 22 C 2.314959 6.420913 7.943118 7.768014 4.753071 23 C 7.360828 5.196049 4.986823 14.384307 4.326838 24 C 2.448988 6.709405 8.678442 5.391740 5.484830 25 C 6.430978 1.323532 1.353617 11.833185 4.039376 26 C 3.734774 7.909884 9.799284 4.832232 6.781741 27 C 2.828014 6.495935 8.632117 4.832473 5.530545 28 C 4.870194 8.771908 10.743137 3.509821 7.876749 29 C 4.212124 7.516082 9.685965 3.509863 6.824131 30 C 5.063493 8.598399 10.693876 2.592089 7.897785 31 C 6.457885 9.733065 11.845912 1.163537 9.214022 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999436 2.717552 4.209046 9.418696 2.165580 34 H 4.022893 3.298845 3.917527 11.048597 2.202772 35 H 2.764386 5.292333 7.051419 9.268761 2.819093 36 H 4.039510 5.460206 6.747533 11.021568 2.763158 37 H 3.252118 6.374537 7.830161 10.137730 3.497060 38 H 3.752393 1.945248 4.033683 9.615379 1.929747 39 H 5.199067 3.496014 4.751665 11.357901 2.709197 40 H 7.576663 5.867248 5.274352 15.005384 4.724256 41 H 7.518830 5.168709 5.456803 13.820756 4.711593 42 H 6.403172 3.227062 2.154185 12.973413 3.908260 43 H 3.358842 7.255787 8.682588 7.738169 5.766168 44 H 7.142408 2.102567 2.149676 12.020291 4.873403 45 H 4.093873 8.330760 10.071765 5.636193 7.082067 46 H 2.452307 5.728330 7.917548 5.653417 4.738618 47 H 5.836971 9.733190 11.646064 3.491064 8.862118 48 H 4.845918 7.644819 9.864000 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827702 4.486807 17 C 3.560903 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404104 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851550 5.829182 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401070 22 C 3.912915 4.503775 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527765 6.982616 5.318027 3.578032 25 C 5.570238 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680287 8.288285 6.583086 4.722119 27 C 5.200663 5.763276 6.971333 5.365743 4.115779 28 C 7.344228 7.807109 9.382644 7.655733 5.970269 29 C 6.562274 7.035437 8.236774 6.632442 5.501296 30 C 7.522330 7.964640 9.362883 7.679847 6.298507 31 C 8.895491 9.287372 10.656657 8.982919 7.708701 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076989 35 H 2.163972 4.187699 3.522238 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636347 6.479510 41 H 5.623912 5.704603 3.426535 5.379787 7.007016 42 H 4.969442 2.862397 3.711539 6.238397 5.568332 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867096 8.570006 6.883416 4.849158 46 H 4.546962 5.148573 6.111450 4.615907 3.709008 47 H 8.285560 8.718989 10.374761 8.627714 6.868256 48 H 7.027564 7.463095 8.476453 6.967834 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439876 4.090416 6.840421 4.147318 4.709915 22 C 6.648547 7.243170 1.373374 8.011393 8.523860 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880932 7.709733 1.467738 9.232396 9.085559 25 C 4.602936 4.080645 7.279581 5.198214 4.728664 26 C 9.106656 9.076554 2.508200 10.473423 10.449415 27 C 8.053508 7.460824 2.478564 9.350577 8.835530 28 C 10.293014 10.057124 3.777476 11.649533 11.440025 29 C 9.369803 8.619523 3.758545 10.646607 9.979893 30 C 10.414202 9.856198 4.267154 11.731571 11.230804 31 C 11.753793 11.065044 5.695680 13.054226 12.426719 32 H 2.755104 3.857038 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612867 5.446800 5.718614 34 H 2.909152 4.161202 4.713783 4.189099 5.155995 35 H 4.550829 3.809528 4.075210 5.572514 4.968477 36 H 3.362104 2.986567 5.339827 4.148922 3.837225 37 H 4.552743 4.616868 4.323518 5.521839 5.572828 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651579 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348055 4.591084 7.110007 3.980695 5.089990 43 H 7.567356 8.279020 2.219692 8.921963 9.548453 44 H 5.483703 4.605613 7.994948 5.958420 5.139990 45 H 9.245811 9.484212 2.740928 10.618050 10.833721 46 H 7.274683 6.488068 2.666037 8.525548 7.850908 47 H 11.234365 11.094287 4.655296 12.600715 12.476566 48 H 9.697106 8.688955 4.628184 10.915329 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711878 8.835112 0.000000 24 C 7.860347 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000366 0.000000 26 C 8.956503 3.029917 11.059129 1.403617 9.169645 27 C 7.983392 3.768202 9.669934 1.403621 7.768736 28 C 10.003570 4.411548 12.148269 2.425144 10.004890 29 C 9.139274 4.951286 10.892464 2.426007 8.733239 30 C 10.088804 5.212544 12.075893 2.799651 9.809072 31 C 11.324166 6.617394 13.335239 4.228204 10.894956 32 H 4.797861 4.233765 4.857162 5.688928 5.924616 33 H 3.247281 3.775297 6.101354 4.631425 3.889952 34 H 2.645771 4.497639 5.139728 5.981888 4.132604 35 H 6.304816 4.871560 5.719293 4.864142 6.452129 36 H 5.961827 5.803185 4.322908 6.375278 6.415498 37 H 6.876186 4.697754 5.948893 5.370366 7.496880 38 H 3.671090 5.579684 5.075966 5.536594 3.129196 39 H 4.554366 7.206541 3.375023 7.309995 4.103257 40 H 4.637712 8.530790 2.164090 9.965482 5.932829 41 H 5.519922 9.390081 2.146725 9.746118 5.204028 42 H 1.080769 6.922618 4.803397 8.247931 3.149725 43 H 7.584462 1.081201 9.808006 2.945853 8.443423 44 H 3.135173 8.478630 5.778302 8.578941 1.081216 45 H 9.135439 2.738614 11.322613 2.164559 9.573067 46 H 7.325386 4.029019 8.748701 2.148149 7.001526 47 H 10.886413 5.076619 13.148527 3.409852 10.947194 48 H 9.441629 5.892849 11.027418 3.411071 8.806768 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731921 4.911371 6.825870 6.150630 7.008449 34 H 7.024900 6.428319 8.244744 7.741196 8.563348 35 H 6.187824 4.660800 7.125689 5.841437 6.979775 36 H 7.661150 6.340335 8.715522 7.574369 8.680355 37 H 6.510383 5.573722 7.606896 6.817984 7.743730 38 H 6.874902 5.163982 7.722069 6.240011 7.448583 39 H 8.704077 6.881619 9.575448 7.946371 9.241523 40 H 11.150013 10.190695 12.375522 11.514770 12.545698 41 H 11.133070 9.363953 12.047903 10.426407 11.729334 42 H 9.279434 8.531350 10.408429 9.745176 10.622728 43 H 2.927559 4.311157 4.259442 5.312250 5.292628 44 H 9.750894 8.196957 10.477853 9.042974 10.156073 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323329 3.300967 0.000000 34 H 9.926302 2.578023 1.778471 0.000000 35 H 8.219027 3.061663 4.289584 4.727719 0.000000 36 H 9.955261 2.501187 4.743116 4.520026 1.775663 37 H 9.049585 2.483867 4.905999 4.855766 1.774300 38 H 8.613782 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310394 4.507692 4.621279 3.491025 40 H 13.895347 4.521080 6.125989 4.662509 6.452565 41 H 12.859446 5.808590 6.569945 6.159442 5.525935 42 H 11.905910 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263125 5.934280 44 H 11.147635 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943522 7.047768 6.647680 46 H 4.597639 5.563051 4.413243 5.916095 3.817444 47 H 2.673705 8.957236 7.720750 9.090660 8.141816 48 H 2.673388 8.041600 6.637326 8.267376 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133993 4.672333 2.394605 0.000000 40 H 4.961046 6.180677 6.006824 4.954207 0.000000 41 H 4.505251 6.274431 4.731558 2.501089 4.303193 42 H 6.195782 7.016099 4.496694 5.224823 4.234352 43 H 6.849195 5.674899 6.556657 8.261238 9.376099 44 H 7.091686 8.242644 3.647940 4.459915 6.724304 45 H 7.970171 6.712379 7.409575 9.223236 11.207169 46 H 5.513655 4.974315 4.243087 5.854098 9.416340 47 H 9.700435 8.515536 8.757586 10.637837 13.290400 48 H 7.821856 7.237533 6.324968 7.910480 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989719 0.000000 43 H 10.432973 7.587239 0.000000 44 H 5.409174 4.166875 9.274819 0.000000 45 H 11.589699 9.337880 2.281218 10.236678 0.000000 46 H 8.334675 7.935965 4.777601 7.401232 4.298879 47 H 13.105057 11.246686 4.716158 11.429316 2.459445 48 H 10.351894 10.136612 6.332093 8.996187 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695282788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152696858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1275 578. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001193 -0.000001814 -0.000001586 2 9 0.000000780 -0.000001178 0.000000912 3 9 -0.000000690 0.000000865 0.000002707 4 8 -0.000000680 0.000000752 0.000000445 5 7 0.000000472 -0.000000726 0.000002221 6 7 0.000000275 -0.000000126 -0.000001389 7 7 -0.000000182 0.000000087 0.000002589 8 7 0.000000300 -0.000000362 0.000003821 9 7 -0.000000776 0.000001255 -0.000003430 10 6 0.000000120 -0.000000082 0.000000699 11 6 0.000000136 -0.000000040 -0.000000513 12 6 0.000000484 -0.000000600 0.000001152 13 6 -0.000000174 0.000000328 0.000001012 14 6 -0.000000355 0.000000405 -0.000001332 15 6 0.000000423 -0.000000607 -0.000000898 16 6 0.000000189 -0.000000461 0.000001633 17 6 -0.000000884 0.000001110 0.000001457 18 6 0.000000314 -0.000000787 -0.000001886 19 6 0.000000211 -0.000000169 0.000001953 20 6 -0.000001035 0.000001307 0.000002044 21 6 0.000000730 -0.000000833 0.000003200 22 6 0.000001265 -0.000001519 -0.000001880 23 6 -0.000000487 0.000000782 0.000001996 24 6 0.000000324 -0.000000314 -0.000002161 25 6 -0.000000429 0.000000235 0.000004087 26 6 0.000000725 -0.000000767 -0.000002821 27 6 -0.000000380 0.000000685 -0.000002078 28 6 0.000000262 -0.000000435 -0.000003047 29 6 -0.000000627 0.000000954 -0.000002141 30 6 -0.000000271 0.000000527 -0.000002925 31 6 -0.000000768 0.000000871 -0.000003045 32 1 0.000000551 -0.000000735 -0.000000597 33 1 0.000000534 -0.000000765 0.000000903 34 1 0.000000890 -0.000001404 0.000001099 35 1 -0.000000723 0.000001095 -0.000001321 36 1 -0.000000590 0.000000840 -0.000000894 37 1 -0.000000229 0.000000373 -0.000002073 38 1 -0.000000591 0.000000841 0.000001318 39 1 -0.000001112 0.000001611 0.000001366 40 1 0.000000435 -0.000000688 0.000002009 41 1 -0.000001471 0.000001996 0.000002285 42 1 0.000000976 -0.000001496 0.000003144 43 1 0.000001583 -0.000002088 -0.000002230 44 1 -0.000000542 0.000000659 0.000004247 45 1 0.000001037 -0.000001454 -0.000003028 46 1 -0.000000628 0.000000947 -0.000001422 47 1 0.000000573 -0.000000743 -0.000003597 48 1 -0.000001156 0.000001670 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000054 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= 1.59D-11 DEPred=-2.76D-11 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-5.70969314D-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: 0.47283 0.52717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.491464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018500 1.751307 3 9 0 -6.953593 -0.906294 -1.480986 4 8 0 -0.769910 0.275793 -1.203419 5 7 0 -2.139036 1.986197 0.764129 6 7 0 1.556389 -1.068331 0.257607 7 7 0 -1.855447 2.696739 -0.349186 8 7 0 -3.726647 3.486159 0.631572 9 7 0 8.613798 0.927584 -1.746028 10 6 0 -1.497873 -0.216080 -0.101656 11 6 0 -0.873043 -1.582434 0.305176 12 6 0 -1.382060 0.793754 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536151 -0.888740 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934346 -0.803635 0.467654 17 6 0 -3.417773 -0.208019 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158683 20 6 0 -4.752315 -0.367961 -2.134248 21 6 0 -3.261190 2.458882 1.325368 22 6 0 2.411947 -1.233505 2.402316 23 6 0 -5.660321 -0.748646 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836328 3.584685 -0.383268 26 6 0 5.139641 -0.644969 1.221761 27 6 0 3.983044 -0.109388 -0.833012 28 6 0 6.342569 -0.258803 0.652481 29 6 0 5.180586 0.277937 -1.414148 30 6 0 6.367997 0.206185 -0.671372 31 6 0 7.605740 0.603604 -1.263665 32 1 0 -1.530980 -2.008817 1.069284 33 1 0 -0.331584 1.063813 1.198876 34 1 0 -1.765731 0.383482 2.000957 35 1 0 -0.133830 -2.135164 -1.652075 36 1 0 -1.794022 -2.674806 -1.327216 37 1 0 -0.424420 -3.511158 -0.570253 38 1 0 -0.985532 1.225426 -1.277877 39 1 0 -2.686375 0.083496 -2.517740 40 1 0 -5.988707 -1.269862 0.918418 41 1 0 -5.088743 -0.202501 -3.151996 42 1 0 -3.687318 2.036010 2.224064 43 1 0 3.095248 -1.209142 3.239873 44 1 0 -2.900768 4.328126 -1.165682 45 1 0 5.137254 -1.017275 2.241182 46 1 0 3.057613 -0.056105 -1.396345 47 1 0 7.264181 -0.319503 1.222277 48 1 0 5.204263 0.637651 -2.437868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998345 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058256 4.821086 7 N 5.869762 4.596699 6.344597 2.787308 1.350838 8 N 7.094586 4.644637 5.845488 4.734548 2.188142 9 N 9.345221 12.817358 15.677277 9.421954 11.092565 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834844 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040190 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016560 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453843 7.753167 27 C 4.966851 8.027628 10.984761 4.782901 6.664999 28 C 6.077123 9.994903 13.481797 7.370042 8.774401 29 C 6.285555 9.388566 12.192012 5.954226 7.825593 30 C 6.759503 10.295005 13.392455 7.158046 8.809014 31 C 8.184047 11.681369 14.639030 8.382279 10.049088 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931706 2.533496 5.181169 36 H 4.822400 3.917745 5.456414 3.125726 5.120323 37 H 3.893456 4.631579 7.088360 3.855031 5.911126 38 H 5.145130 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093391 5.749183 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073494 6.613413 44 H 7.958235 6.126446 6.627516 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959302 8.009178 46 H 4.893372 7.393369 10.047598 3.846726 5.986970 47 H 6.780742 10.862270 14.484372 8.413382 9.692608 48 H 7.109460 9.856517 12.292797 6.111100 8.123756 6 7 8 9 10 6 N 0.000000 7 N 5.117086 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709163 12.825205 0.000000 10 C 3.191225 2.945105 4.383107 10.308143 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125868 11.733499 1.531781 14 C 3.005304 5.365021 6.865245 10.069489 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085073 2.544934 18 C 1.375826 5.982597 7.793724 6.859202 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420921 7.943117 7.768012 4.753075 23 C 7.360827 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709381 8.678408 5.391739 5.484821 25 C 6.430960 1.323532 1.353616 11.833118 4.039379 26 C 3.734772 7.909876 9.799266 4.832232 6.781738 27 C 2.828017 6.495877 8.632052 4.832472 5.530526 28 C 4.870193 8.771889 10.743105 3.509821 7.876743 29 C 4.212126 7.516017 9.685890 3.509862 6.824112 30 C 5.063493 8.598354 10.693818 2.592089 7.897771 31 C 6.457885 9.733013 11.845845 1.163537 9.214007 32 H 3.327940 4.925403 5.933575 10.930002 2.141519 33 H 2.999410 2.717555 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917526 11.048555 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021584 2.763157 37 H 3.252132 6.374535 7.830169 10.137764 3.497060 38 H 3.752385 1.945246 4.033686 9.615353 1.929747 39 H 5.199068 3.496013 4.751678 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005372 4.724257 41 H 7.518833 5.168708 5.456822 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973346 3.908267 43 H 3.358842 7.255800 8.682589 7.738165 5.766173 44 H 7.142391 2.102567 2.149676 12.020222 4.873404 45 H 4.093869 8.330773 10.071768 5.636194 7.082070 46 H 2.452311 5.728250 7.917466 5.653416 4.738593 47 H 5.836970 9.733182 11.646042 3.491064 8.862115 48 H 4.845921 7.644734 9.863905 3.491079 7.148802 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763229 6.971322 5.365767 4.115780 28 C 7.344227 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035388 8.236762 6.632467 5.501298 30 C 7.522330 7.964603 9.362875 7.679862 6.298507 31 C 8.895492 9.287332 10.656648 8.982936 7.708701 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238409 5.568328 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339652 6.867099 8.570007 6.883405 4.849155 46 H 4.546966 5.148513 6.111435 4.615943 3.709011 47 H 8.285558 8.718976 10.374759 8.627714 6.868255 48 H 7.027568 7.463035 8.476438 6.967867 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090429 6.840401 4.147331 4.709929 22 C 6.648544 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880923 7.709734 1.467738 9.232390 9.085560 25 C 4.602941 4.080653 7.279569 5.198219 4.728673 26 C 9.106650 9.076556 2.508199 10.473418 10.449418 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057126 3.777475 11.649527 11.440028 29 C 9.369789 8.619519 3.758545 10.646597 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065042 5.695680 13.054217 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612848 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572527 4.968491 36 H 3.362116 2.986568 5.339829 4.148935 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591099 7.109985 3.980713 5.090008 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605620 7.994937 5.958424 5.139998 45 H 9.245807 9.484216 2.740927 10.618047 10.833724 46 H 7.274667 6.488062 2.666037 8.525536 7.850906 47 H 11.234359 11.094290 4.655296 12.600711 12.476570 48 H 9.697089 8.688949 4.628185 10.915318 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536345 9.745382 0.000000 25 C 2.089828 7.649760 5.229725 8.000338 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169633 27 C 7.983330 3.768200 9.669930 1.403621 7.768674 28 C 10.003539 4.411548 12.148268 2.425143 10.004865 29 C 9.139204 4.951283 10.892461 2.426007 8.733167 30 C 10.088749 5.212542 12.075890 2.799651 9.809020 31 C 11.324104 6.617392 13.335236 4.228203 10.894894 32 H 4.797868 4.233764 4.857158 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631394 3.889952 34 H 2.645771 4.497636 5.139726 5.981862 4.132603 35 H 6.304824 4.871556 5.719308 4.864148 6.452134 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697750 5.948898 5.370384 7.496884 38 H 3.671092 5.579697 5.075966 5.536586 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103265 40 H 4.637724 8.530783 2.164090 9.965474 5.932833 41 H 5.519936 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922610 4.803416 8.247896 3.149725 43 H 7.584461 1.081201 9.808004 2.945852 8.443431 44 H 3.135173 8.478637 5.778308 8.578914 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573076 46 H 7.325309 4.029017 8.748696 2.148149 7.001444 47 H 10.886390 5.076619 13.148527 3.409852 10.947179 48 H 9.441543 5.892846 11.027413 3.411071 8.806674 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731907 4.911312 6.825846 6.150570 7.008404 34 H 7.024885 6.428275 8.244722 7.741149 8.563311 35 H 6.187820 4.660825 7.125690 5.841463 6.979789 36 H 7.661149 6.340355 8.715525 7.574391 8.680368 37 H 6.510386 5.573762 7.606907 6.818027 7.743758 38 H 6.874905 5.163951 7.722065 6.239978 7.448563 39 H 8.704083 6.881618 9.575453 7.946370 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047909 10.426412 11.729340 42 H 9.279411 8.531290 10.408394 9.745108 10.622672 43 H 2.927560 4.311152 4.259440 5.312245 5.292624 44 H 9.750884 8.196894 10.477830 9.042901 10.156020 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926262 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855765 1.774300 38 H 8.613758 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621277 3.491034 40 H 13.895336 4.521078 6.125989 4.662506 6.452578 41 H 12.859452 5.808585 6.569947 6.159441 5.525949 42 H 11.905847 4.726937 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590770 5.263125 5.934275 44 H 11.147573 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842649 5.943527 7.047767 6.647665 46 H 4.597639 5.563056 4.413167 5.916041 3.817485 47 H 2.673705 8.957234 7.720735 9.090645 8.141812 48 H 2.673388 8.041605 6.637253 8.267320 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133987 4.672332 2.394605 0.000000 40 H 4.961061 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224836 4.234370 43 H 6.849192 5.674893 6.556672 8.261247 9.376091 44 H 7.091688 8.242646 3.647940 4.459923 6.724308 45 H 7.970160 6.712365 7.409588 9.223243 11.207163 46 H 5.513685 4.974371 4.243039 5.854094 9.416328 47 H 9.700433 8.515540 8.757588 10.637843 13.290393 48 H 7.821886 7.237588 6.324921 7.910477 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409183 4.166874 9.274830 0.000000 45 H 11.589704 9.337875 2.281224 10.236691 0.000000 46 H 8.334678 7.935893 4.777596 7.401148 4.298879 47 H 13.105064 11.246659 4.716159 11.429304 2.459446 48 H 10.351899 10.136530 6.332088 8.996088 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698446620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155861145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2029 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3120 589. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001278 -0.000001735 -0.000001390 2 9 0.000000852 -0.000001215 0.000001071 3 9 -0.000000675 0.000000882 0.000002688 4 8 -0.000000547 0.000000767 0.000000574 5 7 0.000000225 -0.000000520 0.000002431 6 7 0.000000148 -0.000000173 -0.000001437 7 7 -0.000000105 0.000000202 0.000002646 8 7 0.000000259 -0.000000555 0.000004166 9 7 -0.000000842 0.000001215 -0.000003392 10 6 -0.000000064 0.000000024 0.000000592 11 6 0.000000144 -0.000000234 -0.000000638 12 6 0.000000518 -0.000000747 0.000001198 13 6 -0.000000226 0.000000257 0.000001146 14 6 -0.000000380 0.000000570 -0.000001264 15 6 0.000000461 -0.000000601 -0.000001112 16 6 0.000000224 -0.000000345 0.000001233 17 6 -0.000000784 0.000001111 0.000001542 18 6 0.000000524 -0.000000694 -0.000001867 19 6 0.000000106 -0.000000180 0.000001861 20 6 -0.000000980 0.000001341 0.000002009 21 6 0.000000624 -0.000000922 0.000003148 22 6 0.000001122 -0.000001571 -0.000001876 23 6 -0.000000532 0.000000671 0.000002235 24 6 0.000000277 -0.000000288 -0.000002196 25 6 -0.000000216 0.000000237 0.000003659 26 6 0.000000569 -0.000000759 -0.000002800 27 6 -0.000000392 0.000000569 -0.000001906 28 6 0.000000311 -0.000000378 -0.000003090 29 6 -0.000000668 0.000000969 -0.000002234 30 6 -0.000000323 0.000000494 -0.000002824 31 6 -0.000000523 0.000000928 -0.000003170 32 1 0.000000540 -0.000000736 -0.000000572 33 1 0.000000564 -0.000000803 0.000000883 34 1 0.000000951 -0.000001343 0.000001098 35 1 -0.000000745 0.000001068 -0.000001309 36 1 -0.000000574 0.000000839 -0.000000886 37 1 -0.000000218 0.000000357 -0.000002084 38 1 -0.000000602 0.000000821 0.000001295 39 1 -0.000001181 0.000001614 0.000001342 40 1 0.000000459 -0.000000687 0.000001995 41 1 -0.000001472 0.000002007 0.000002268 42 1 0.000001050 -0.000001499 0.000003048 43 1 0.000001542 -0.000002111 -0.000002222 44 1 -0.000000584 0.000000733 0.000004224 45 1 0.000001073 -0.000001422 -0.000003052 46 1 -0.000000645 0.000000933 -0.000001446 47 1 0.000000595 -0.000000732 -0.000003583 48 1 -0.000001138 0.000001641 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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= -2.50D-11 DEPred=-2.49D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.02593189D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.586586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632792 2.627173 2 9 0 -3.562661 -1.018512 1.751301 3 9 0 -6.953586 -0.906302 -1.481004 4 8 0 -0.769908 0.275810 -1.203408 5 7 0 -2.139051 1.986197 0.764145 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855460 2.696747 -0.349164 8 7 0 -3.726673 3.486147 0.631586 9 7 0 8.613810 0.927544 -1.746044 10 6 0 -1.497874 -0.216071 -0.101651 11 6 0 -0.873039 -1.582426 0.305175 12 6 0 -1.382070 0.793756 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536137 -0.888745 15 6 0 0.489375 -1.405799 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655993 -0.964097 1.077920 19 6 0 -5.274481 -0.974182 0.158671 20 6 0 -4.752309 -0.367954 -2.134254 21 6 0 -3.261213 2.458869 1.325379 22 6 0 2.411948 -1.233487 2.402317 23 6 0 -5.660316 -0.748650 -1.156149 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836347 3.584686 -0.383248 26 6 0 5.139642 -0.644946 1.221767 27 6 0 3.983055 -0.109419 -0.833025 28 6 0 6.342572 -0.258790 0.652483 29 6 0 5.180598 0.277896 -1.414164 30 6 0 6.368005 0.206165 -0.671381 31 6 0 7.605750 0.603574 -1.263678 32 1 0 -1.530976 -2.008814 1.069282 33 1 0 -0.331595 1.063819 1.198892 34 1 0 -1.765741 0.383477 2.000965 35 1 0 -0.133827 -2.135144 -1.652078 36 1 0 -1.794015 -2.674795 -1.327220 37 1 0 -0.424409 -3.511144 -0.570262 38 1 0 -0.985535 1.225442 -1.277861 39 1 0 -2.686369 0.083515 -2.517737 40 1 0 -5.988707 -1.269881 0.918402 41 1 0 -5.088734 -0.202489 -3.152003 42 1 0 -3.687342 2.035988 2.224070 43 1 0 3.095248 -1.209121 3.239875 44 1 0 -2.900788 4.328132 -1.165658 45 1 0 5.137251 -1.017226 2.241197 46 1 0 3.057625 -0.056153 -1.396364 47 1 0 7.264181 -0.319472 1.222285 48 1 0 5.204279 0.637585 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869749 4.596699 6.344598 2.787309 1.350838 8 N 7.094575 4.644633 5.845478 4.734546 2.188142 9 N 9.345223 12.817371 15.677278 9.421962 11.092601 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593724 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298677 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884014 3.516314 5.730077 4.167386 1.340765 22 C 1.712524 6.013817 10.143987 5.040182 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603963 25 C 7.016548 5.125746 6.190775 3.986414 2.087559 26 C 4.702747 8.726400 12.394331 6.453840 7.753174 27 C 4.966852 8.027641 10.984762 4.782911 6.665038 28 C 6.077124 9.994910 13.481797 7.370041 8.774415 29 C 6.285556 9.388579 12.192014 5.954237 7.825636 30 C 6.759504 10.295016 13.392455 7.158052 8.809043 31 C 8.184048 11.681382 14.639031 8.382286 10.049122 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058590 35 H 4.400754 4.958504 6.931697 2.533496 5.181169 36 H 4.822404 3.917737 5.456407 3.125731 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780830 3.093385 5.749173 4.832934 2.128630 43 H 2.449392 6.824950 11.106641 6.073485 6.613409 44 H 7.958222 6.126445 6.627512 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959295 8.009170 46 H 4.893373 7.393384 10.047600 3.846745 5.987022 47 H 6.780742 10.862276 14.484372 8.413378 9.692614 48 H 7.109461 9.856533 12.292799 6.111117 8.123810 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709200 12.825252 0.000000 10 C 3.191231 2.945105 4.383104 10.308154 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385366 1.549793 13 C 4.631446 3.311421 4.125861 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858991 2.570162 17 C 5.440811 3.592125 4.418172 12.085075 2.544934 18 C 1.375826 5.982604 7.793735 6.859203 4.382412 19 C 6.832239 5.042155 4.744880 14.146700 3.860733 20 C 6.783158 4.579375 4.853442 13.434364 3.840038 21 C 6.065523 2.199277 1.324123 12.361017 3.507290 22 C 2.314959 6.420916 7.943117 7.768014 4.753073 23 C 7.360828 5.196048 4.986830 14.384306 4.326838 24 C 2.448988 6.709397 8.678429 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833162 4.039377 26 C 3.734773 7.909880 9.799275 4.832232 6.781740 27 C 2.828015 6.495917 8.632096 4.832472 5.530539 28 C 4.870194 8.771900 10.743123 3.509821 7.876747 29 C 4.212124 7.516061 9.685940 3.509862 6.824125 30 C 5.063493 8.598384 10.693855 2.592089 7.897780 31 C 6.457885 9.733047 11.845888 1.163537 9.214017 32 H 3.327939 4.925403 5.933571 10.930001 2.141519 33 H 2.999427 2.717553 4.209045 9.418677 2.165580 34 H 4.022885 3.298845 3.917526 11.048582 2.202772 35 H 2.764388 5.292332 7.051424 9.268767 2.819094 36 H 4.039511 5.460204 6.747539 11.021574 2.763157 37 H 3.252123 6.374536 7.830164 10.137742 3.497060 38 H 3.752390 1.945247 4.033684 9.615371 1.929747 39 H 5.199068 3.496013 4.751671 11.357902 2.709197 40 H 7.576662 5.867247 5.274359 15.005380 4.724256 41 H 7.518831 5.168707 5.456811 13.820760 4.711593 42 H 6.403164 3.227062 2.154185 12.973388 3.908263 43 H 3.358842 7.255792 8.682587 7.738168 5.766170 44 H 7.142402 2.102567 2.149676 12.020267 4.873403 45 H 4.093872 8.330761 10.071761 5.636194 7.082067 46 H 2.452308 5.728307 7.917523 5.653417 4.738611 47 H 5.836971 9.733185 11.646052 3.491064 8.862117 48 H 4.845918 7.644793 9.863970 3.491079 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527757 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763261 6.971330 5.365750 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562275 7.035421 8.236770 6.632450 5.501297 30 C 7.522330 7.964627 9.362881 7.679852 6.298507 31 C 8.895492 9.287358 10.656654 8.982925 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636350 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419487 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867094 8.570006 6.883414 4.849157 46 H 4.546963 5.148555 6.111446 4.615917 3.709009 47 H 8.285560 8.718982 10.374760 8.627715 6.868256 48 H 7.027565 7.463076 8.476448 6.967844 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090422 6.840413 4.147324 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085560 25 C 4.602939 4.080648 7.279577 5.198216 4.728668 26 C 9.106654 9.076555 2.508200 10.473420 10.449416 27 C 8.053504 7.460824 2.478564 9.350574 8.835531 28 C 10.293011 10.057125 3.777476 11.649531 11.440026 29 C 9.369799 8.619523 3.758545 10.646604 9.979894 30 C 10.414199 9.856198 4.267154 11.731568 11.230806 31 C 11.753789 11.065044 5.695680 13.054223 12.426721 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909151 4.161201 4.713777 4.189098 5.155994 35 H 4.550833 3.809533 4.075210 5.572519 4.968483 36 H 3.362109 2.986568 5.339827 4.148927 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572830 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591091 7.109998 3.980704 5.089998 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994944 5.958422 5.139993 45 H 9.245808 9.484214 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525545 7.850909 47 H 11.234363 11.094288 4.655296 12.600713 12.476568 48 H 9.697101 8.688954 4.628185 10.915326 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860335 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229721 8.000356 0.000000 26 C 8.956493 3.029916 11.059129 1.403617 9.169639 27 C 7.983371 3.768202 9.669934 1.403621 7.768717 28 C 10.003556 4.411548 12.148269 2.425143 10.004880 29 C 9.139251 4.951285 10.892464 2.426007 8.733216 30 C 10.088784 5.212543 12.075892 2.799651 9.809054 31 C 11.324143 6.617393 13.335238 4.228203 10.894934 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775298 6.101354 4.631414 3.889952 34 H 2.645771 4.497637 5.139727 5.981878 4.132603 35 H 6.304820 4.871558 5.719299 4.864144 6.452132 36 H 5.961833 5.803184 4.322913 6.375280 6.415500 37 H 6.876189 4.697752 5.948895 5.370372 7.496882 38 H 3.671091 5.579689 5.075966 5.536592 3.129197 39 H 4.554371 7.206544 3.375023 7.309997 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519928 9.390083 2.146725 9.746121 5.204031 42 H 1.080769 6.922614 4.803407 8.247917 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778304 8.578931 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573066 46 H 7.325362 4.029019 8.748700 2.148149 7.001502 47 H 10.886401 5.076619 13.148527 3.409852 10.947185 48 H 9.441602 5.892848 11.027417 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911352 6.825860 6.150610 7.008433 34 H 7.024893 6.428304 8.244735 7.741180 8.563334 35 H 6.187823 4.660807 7.125690 5.841445 6.979780 36 H 7.661150 6.340340 8.715524 7.574376 8.680359 37 H 6.510386 5.573734 7.606901 6.817998 7.743740 38 H 6.874903 5.163973 7.722067 6.240001 7.448577 39 H 8.704080 6.881620 9.575451 7.946372 9.241525 40 H 11.150010 10.190691 12.375518 11.514766 12.545694 41 H 11.133073 9.363955 12.047906 10.426410 11.729337 42 H 9.279422 8.531330 10.408414 9.745153 10.622707 43 H 2.927559 4.311156 4.259441 5.312248 5.292627 44 H 9.750888 8.196938 10.477843 9.042951 10.156055 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323312 3.300968 0.000000 34 H 9.926287 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727718 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049596 2.483866 4.905997 4.855766 1.774300 38 H 8.613774 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621278 3.491029 40 H 13.895343 4.521079 6.125989 4.662508 6.452570 41 H 12.859449 5.808588 6.569946 6.159441 5.525942 42 H 11.905887 4.726931 3.641036 2.544233 6.711955 43 H 6.626649 5.172324 4.590765 5.263125 5.934278 44 H 11.147614 6.857713 4.779915 5.184219 7.047454 45 H 4.583081 6.842652 5.943520 7.047764 6.647677 46 H 4.597639 5.563053 4.413219 5.916078 3.817455 47 H 2.673705 8.957235 7.720742 9.090653 8.141815 48 H 2.673388 8.041602 6.637302 8.267358 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195790 7.016103 4.496695 5.224829 4.234361 43 H 6.849194 5.674896 6.556663 8.261242 9.376096 44 H 7.091687 8.242645 3.647940 4.459918 6.724306 45 H 7.970169 6.712377 7.409578 9.223239 11.207166 46 H 5.513663 4.974331 4.243074 5.854098 9.416337 47 H 9.700435 8.515540 8.757586 10.637839 13.290397 48 H 7.821865 7.237550 6.324954 7.910480 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589702 9.337873 2.281219 10.236679 0.000000 46 H 8.334678 7.935943 4.777600 7.401207 4.298879 47 H 13.105060 11.246672 4.716158 11.429309 2.459445 48 H 10.351898 10.136586 6.332092 8.996157 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695895621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153309930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001216 -0.000001771 -0.000001492 2 9 0.000000818 -0.000001198 0.000001006 3 9 -0.000000663 0.000000881 0.000002707 4 8 -0.000000618 0.000000744 0.000000490 5 7 0.000000417 -0.000000630 0.000002270 6 7 0.000000203 -0.000000151 -0.000001377 7 7 -0.000000214 0.000000169 0.000002617 8 7 0.000000259 -0.000000390 0.000003963 9 7 -0.000000860 0.000001222 -0.000003386 10 6 0.000000063 -0.000000013 0.000000668 11 6 0.000000169 -0.000000142 -0.000000577 12 6 0.000000509 -0.000000685 0.000001192 13 6 -0.000000152 0.000000299 0.000001066 14 6 -0.000000363 0.000000501 -0.000001297 15 6 0.000000444 -0.000000610 -0.000001025 16 6 0.000000195 -0.000000407 0.000001499 17 6 -0.000000876 0.000001114 0.000001435 18 6 0.000000442 -0.000000724 -0.000001893 19 6 0.000000112 -0.000000173 0.000001883 20 6 -0.000001008 0.000001320 0.000002040 21 6 0.000000649 -0.000000883 0.000003192 22 6 0.000001212 -0.000001551 -0.000001901 23 6 -0.000000510 0.000000726 0.000002091 24 6 0.000000296 -0.000000299 -0.000002176 25 6 -0.000000260 0.000000184 0.000003882 26 6 0.000000583 -0.000000774 -0.000002827 27 6 -0.000000409 0.000000603 -0.000001930 28 6 0.000000277 -0.000000456 -0.000002938 29 6 -0.000000778 0.000000976 -0.000002254 30 6 -0.000000387 0.000000491 -0.000002824 31 6 -0.000000381 0.000000977 -0.000003234 32 1 0.000000538 -0.000000738 -0.000000577 33 1 0.000000545 -0.000000793 0.000000893 34 1 0.000000918 -0.000001373 0.000001096 35 1 -0.000000738 0.000001079 -0.000001310 36 1 -0.000000589 0.000000839 -0.000000894 37 1 -0.000000224 0.000000361 -0.000002078 38 1 -0.000000600 0.000000833 0.000001314 39 1 -0.000001139 0.000001608 0.000001355 40 1 0.000000450 -0.000000684 0.000002009 41 1 -0.000001465 0.000001997 0.000002286 42 1 0.000000998 -0.000001512 0.000003134 43 1 0.000001562 -0.000002102 -0.000002228 44 1 -0.000000573 0.000000696 0.000004237 45 1 0.000001069 -0.000001451 -0.000003058 46 1 -0.000000624 0.000000955 -0.000001434 47 1 0.000000618 -0.000000745 -0.000003599 48 1 -0.000001129 0.000001682 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001464 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 0.000000039 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= 3.05D-11 DEPred=-3.59D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.38239108D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 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2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 0.00000 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0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.240269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632844 2.627167 2 9 0 -3.562652 -1.018481 1.751317 3 9 0 -6.953604 -0.906284 -1.480959 4 8 0 -0.769913 0.275768 -1.203438 5 7 0 -2.139016 1.986197 0.764106 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696726 -0.349219 8 7 0 -3.726612 3.486176 0.631553 9 7 0 8.613783 0.927639 -1.746005 10 6 0 -1.497872 -0.216091 -0.101666 11 6 0 -0.873047 -1.582445 0.305175 12 6 0 -1.382046 0.793752 1.068232 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536170 -0.888734 15 6 0 0.489369 -1.405823 0.914326 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417781 -0.208035 -1.772167 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974156 0.158702 20 6 0 -4.752326 -0.367971 -2.134238 21 6 0 -3.261158 2.458900 1.325353 22 6 0 2.411946 -1.233530 2.402314 23 6 0 -5.660329 -0.748641 -1.156119 24 6 0 3.943133 -0.572107 0.491548 25 6 0 -2.836302 3.584684 -0.383298 26 6 0 5.139639 -0.645004 1.221753 27 6 0 3.983030 -0.109341 -0.832993 28 6 0 6.342565 -0.258824 0.652478 29 6 0 5.180570 0.277998 -1.414123 30 6 0 6.367986 0.206212 -0.671358 31 6 0 7.605727 0.603647 -1.263646 32 1 0 -1.530986 -2.008820 1.069286 33 1 0 -0.331568 1.063804 1.198851 34 1 0 -1.765716 0.383489 2.000943 35 1 0 -0.133834 -2.135193 -1.652070 36 1 0 -1.794030 -2.674822 -1.327211 37 1 0 -0.424435 -3.511178 -0.570240 38 1 0 -0.985530 1.225402 -1.277901 39 1 0 -2.686384 0.083468 -2.517746 40 1 0 -5.988708 -1.269834 0.918443 41 1 0 -5.088758 -0.202519 -3.151987 42 1 0 -3.687281 2.036041 2.224058 43 1 0 3.095248 -1.209172 3.239870 44 1 0 -2.900742 4.328118 -1.165718 45 1 0 5.137257 -1.017350 2.241160 46 1 0 3.057595 -0.056033 -1.396316 47 1 0 7.264181 -0.319550 1.222265 48 1 0 5.204242 0.637749 -2.437830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545625 4.266738 6.301769 0.000000 5 N 4.998363 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821068 7 N 5.869782 4.596697 6.344595 2.787307 1.350838 8 N 7.094601 4.644642 5.845502 4.734552 2.188142 9 N 9.345220 12.817341 15.677278 9.421945 11.092515 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373432 2.395726 3.814250 12 C 3.593752 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110104 6.391099 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983029 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944616 4.298684 5.638694 19 C 6.554758 2.338538 2.347879 4.869179 4.354465 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884037 3.516323 5.730096 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040203 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603920 25 C 7.016579 5.125748 6.190785 3.986417 2.087559 26 C 4.702746 8.726386 12.394331 6.453850 7.753160 27 C 4.966850 8.027610 10.984759 4.782887 6.664943 28 C 6.077122 9.994892 13.481798 7.370045 8.774384 29 C 6.285554 9.388546 12.192012 5.954211 7.825533 30 C 6.759501 10.294989 13.392455 7.158040 8.808972 31 C 8.184046 11.681353 14.639030 8.382271 10.049041 32 H 2.797422 2.360848 6.092956 3.311170 4.052530 33 H 3.241546 3.883432 7.410397 2.565957 2.075255 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400740 4.958516 6.931721 2.533495 5.181169 36 H 4.822394 3.917758 5.456424 3.125718 5.120324 37 H 3.893441 4.631584 7.088365 3.855030 5.911126 38 H 5.145148 4.566479 6.340601 0.976647 2.465589 39 H 6.427002 4.495224 4.501521 2.331791 3.832824 40 H 6.972940 2.577324 2.611575 5.841839 5.044372 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093400 5.749199 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073508 6.613419 44 H 7.958255 6.126446 6.627520 4.578581 3.128744 45 H 4.435289 8.713689 12.651301 6.959314 8.009190 46 H 4.893370 7.393347 10.047596 3.846701 5.986893 47 H 6.780742 10.862262 14.484374 8.413388 9.692600 48 H 7.109459 9.856495 12.292796 6.111078 8.123678 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985231 2.255318 0.000000 9 N 7.602977 10.709114 12.825140 0.000000 10 C 3.191218 2.945104 4.383112 10.308129 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556550 12 C 3.571954 2.419622 3.596780 10.385300 1.549793 13 C 4.631440 3.311420 4.125877 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069506 2.546784 15 C 1.297574 4.891374 6.464217 8.861631 2.529195 16 C 5.501118 4.152306 4.297955 12.858971 2.570163 17 C 5.440810 3.592124 4.418194 12.085072 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042151 4.744898 14.146686 3.860733 20 C 6.783160 4.579374 4.853467 13.434366 3.840038 21 C 6.065491 2.199277 1.324123 12.360915 3.507298 22 C 2.314959 6.420931 7.943117 7.768010 4.753080 23 C 7.360826 5.196045 4.986853 14.384302 4.326838 24 C 2.448989 6.709360 8.678379 5.391739 5.484814 25 C 6.430944 1.323532 1.353616 11.833060 4.039381 26 C 3.734770 7.909875 9.799255 4.832232 6.781737 27 C 2.828020 6.495820 8.631988 4.832472 5.530508 28 C 4.870192 8.771877 10.743081 3.509821 7.876739 29 C 4.212128 7.515955 9.685818 3.509862 6.824093 30 C 5.063493 8.598315 10.693766 2.592089 7.897759 31 C 6.457886 9.732968 11.845786 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999387 2.717556 4.209042 9.418599 2.165581 34 H 4.022854 3.298845 3.917526 11.048516 2.202771 35 H 2.764397 5.292330 7.051437 9.268795 2.819096 36 H 4.039519 5.460199 6.747557 11.021600 2.763156 37 H 3.252146 6.374534 7.830175 10.137796 3.497060 38 H 3.752379 1.945244 4.033688 9.615331 1.929747 39 H 5.199069 3.496013 4.751692 11.357904 2.709195 40 H 7.576655 5.867243 5.274374 15.005362 4.724257 41 H 7.518835 5.168707 5.456838 13.820769 4.711593 42 H 6.403132 3.227062 2.154185 12.973285 3.908273 43 H 3.358843 7.255813 8.682591 7.738160 5.766179 44 H 7.142377 2.102566 2.149676 12.020161 4.873406 45 H 4.093865 8.330793 10.071780 5.636195 7.082074 46 H 2.452317 5.728169 7.917383 5.653416 4.738567 47 H 5.836968 9.733181 11.646030 3.491064 8.862114 48 H 4.845924 7.644649 9.863812 3.491079 7.148778 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162991 3.070265 1.395396 3.827717 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404077 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851568 5.829178 20 C 4.740727 4.792098 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527719 6.982607 5.318044 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680267 8.288282 6.583082 4.722115 27 C 5.200668 5.763183 6.971311 5.365791 4.115782 28 C 7.344226 7.807073 9.382638 7.655738 5.970267 29 C 6.562279 7.035340 8.236751 6.632493 5.501299 30 C 7.522331 7.964570 9.362868 7.679876 6.298507 31 C 8.895494 9.287295 10.656640 8.982953 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745429 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881370 2.131164 3.614701 4.907394 40 H 5.161764 5.049966 3.426967 5.636366 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007021 42 H 4.969453 2.862398 3.711564 6.238419 5.568324 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448451 4.798545 7.183228 6.978361 45 H 6.339647 6.867107 8.570009 6.883389 4.849151 46 H 4.546972 5.148451 6.111419 4.615982 3.709014 47 H 8.285556 8.718969 10.374759 8.627710 6.868253 48 H 7.027573 7.462975 8.476423 6.967902 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090440 6.840384 4.147340 4.709942 22 C 6.648541 7.243179 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880916 7.709735 1.467738 9.232384 9.085562 25 C 4.602944 4.080661 7.279558 5.198223 4.728681 26 C 9.106646 9.076560 2.508199 10.473414 10.449421 27 C 8.053482 7.460817 2.478564 9.350559 8.835529 28 C 10.293000 10.057129 3.777475 11.649523 11.440031 29 C 9.369776 8.619516 3.758545 10.646588 9.979893 30 C 10.414181 9.856197 4.267153 11.731555 11.230807 31 C 11.753770 11.065041 5.695680 13.054210 12.426723 32 H 2.755100 3.857029 4.315345 3.989170 4.830319 33 H 4.123340 4.468695 3.612833 5.446799 5.718616 34 H 2.909147 4.161199 4.713751 4.189095 5.155992 35 H 4.550849 3.809549 4.075212 5.572539 4.968503 36 H 3.362128 2.986568 5.339831 4.148949 3.837234 37 H 4.552752 4.616871 4.323533 5.521850 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591113 7.109965 3.980728 5.090024 43 H 7.567349 8.279030 2.219691 8.921954 9.548459 44 H 5.483709 4.605627 7.994929 5.958427 5.140005 45 H 9.245806 9.484221 2.740925 10.618044 10.833727 46 H 7.274651 6.488055 2.666037 8.525525 7.850904 47 H 11.234356 11.094295 4.655296 12.600708 12.476574 48 H 9.697073 8.688943 4.628185 10.915307 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860283 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229730 8.000313 0.000000 26 C 8.956470 3.029917 11.059128 1.403617 9.169629 27 C 7.983269 3.768198 9.669927 1.403621 7.768613 28 C 10.003514 4.411547 12.148268 2.425143 10.004848 29 C 9.139137 4.951281 10.892457 2.426007 8.733098 30 C 10.088700 5.212540 12.075888 2.799650 9.808973 31 C 11.324048 6.617390 13.335234 4.228202 10.894841 32 H 4.797874 4.233763 4.857154 5.688929 5.924621 33 H 3.247275 3.775306 6.101355 4.631366 3.889951 34 H 2.645771 4.497633 5.139724 5.981839 4.132603 35 H 6.304831 4.871551 5.719321 4.864154 6.452139 36 H 5.961851 5.803181 4.322929 6.375291 6.415506 37 H 6.876199 4.697745 5.948903 5.370399 7.496887 38 H 3.671094 5.579710 5.075965 5.536579 3.129199 39 H 4.554388 7.206555 3.375023 7.310002 4.103274 40 H 4.637732 8.530778 2.164090 9.965467 5.932836 41 H 5.519949 9.390090 2.146725 9.746128 5.204047 42 H 1.080769 6.922604 4.803432 8.247864 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443441 44 H 3.135173 8.478646 5.778312 8.578891 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573094 46 H 7.325231 4.029014 8.748691 2.148149 7.001360 47 H 10.886376 5.076620 13.148528 3.409852 10.947175 48 H 9.441458 5.892843 11.027409 3.411071 8.806581 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731898 4.911254 6.825828 6.150510 7.008364 34 H 7.024875 6.428231 8.244704 7.741103 8.563277 35 H 6.187814 4.660851 7.125690 5.841489 6.979802 36 H 7.661145 6.340376 8.715526 7.574413 8.680380 37 H 6.510385 5.573804 7.606914 6.818070 7.743785 38 H 6.874910 5.163920 7.722064 6.239945 7.448546 39 H 8.704089 6.881617 9.575459 7.946370 9.241527 40 H 11.150001 10.190674 12.375507 11.514747 12.545679 41 H 11.133081 9.363961 12.047916 10.426416 11.729346 42 H 9.279393 8.531231 10.408366 9.745042 10.622622 43 H 2.927561 4.311147 4.259439 5.312239 5.292620 44 H 9.750882 8.196833 10.477815 9.042830 10.155974 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323237 3.300972 0.000000 34 H 9.926225 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743112 4.520031 1.775664 37 H 9.049647 2.483864 4.905993 4.855764 1.774300 38 H 8.613737 4.033237 2.566725 3.473949 3.486973 39 H 10.381276 4.310384 4.507694 4.621276 3.491040 40 H 13.895326 4.521076 6.125988 4.662504 6.452591 41 H 12.859459 5.808580 6.569948 6.159440 5.525961 42 H 11.905791 4.726945 3.641031 2.544233 6.711970 43 H 6.626642 5.172322 4.590779 5.263125 5.934270 44 H 11.147518 6.857715 4.779915 5.184219 7.047461 45 H 4.583082 6.842644 5.943539 7.047771 6.647647 46 H 4.597639 5.563061 4.413088 5.915985 3.817530 47 H 2.673705 8.957232 7.720727 9.090635 8.141805 48 H 2.673388 8.041610 6.637180 8.267265 6.066439 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133980 4.672331 2.394605 0.000000 40 H 4.961076 6.180690 6.006823 4.954206 0.000000 41 H 4.505255 6.274436 4.731558 2.501090 4.303193 42 H 6.195816 7.016117 4.496700 5.224848 4.234384 43 H 6.849189 5.674887 6.556687 8.261254 9.376084 44 H 7.091689 8.242649 3.647941 4.459931 6.724309 45 H 7.970145 6.712344 7.409604 9.223250 11.207159 46 H 5.513718 4.974431 4.242989 5.854089 9.416316 47 H 9.700429 8.515538 8.757593 10.637850 13.290388 48 H 7.821918 7.237645 6.324875 7.910473 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989753 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409191 4.166874 9.274842 0.000000 45 H 11.589709 9.337878 2.281231 10.236712 0.000000 46 H 8.334680 7.935819 4.777590 7.401063 4.298879 47 H 13.105071 11.246641 4.716159 11.429302 2.459447 48 H 10.351904 10.136449 6.332081 8.995991 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700944957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158359844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2910 1150. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001331 -0.000001662 -0.000001223 2 9 0.000000896 -0.000001214 0.000001048 3 9 -0.000000702 0.000000894 0.000002665 4 8 -0.000000424 0.000000832 0.000000714 5 7 0.000000296 -0.000000410 0.000002433 6 7 0.000000052 -0.000000181 -0.000001399 7 7 -0.000000219 0.000000272 0.000002809 8 7 0.000000289 -0.000000521 0.000004220 9 7 -0.000000816 0.000001230 -0.000003386 10 6 -0.000000224 0.000000144 0.000000454 11 6 0.000000185 -0.000000375 -0.000000651 12 6 0.000000469 -0.000000831 0.000001215 13 6 -0.000000294 0.000000175 0.000001330 14 6 -0.000000401 0.000000695 -0.000001201 15 6 0.000000480 -0.000000629 -0.000001366 16 6 0.000000357 -0.000000288 0.000001106 17 6 -0.000000740 0.000001112 0.000001567 18 6 0.000000707 -0.000000623 -0.000001779 19 6 0.000000034 -0.000000185 0.000001816 20 6 -0.000000937 0.000001371 0.000001954 21 6 0.000000523 -0.000001007 0.000003129 22 6 0.000001065 -0.000001600 -0.000002013 23 6 -0.000000557 0.000000600 0.000002351 24 6 0.000000127 -0.000000292 -0.000002239 25 6 -0.000000084 0.000000192 0.000003386 26 6 0.000000499 -0.000000750 -0.000002809 27 6 -0.000000348 0.000000489 -0.000001755 28 6 0.000000400 -0.000000285 -0.000003277 29 6 -0.000000616 0.000000990 -0.000002257 30 6 -0.000000333 0.000000459 -0.000002705 31 6 -0.000000570 0.000000879 -0.000003171 32 1 0.000000505 -0.000000733 -0.000000563 33 1 0.000000593 -0.000000847 0.000000860 34 1 0.000000998 -0.000001311 0.000001136 35 1 -0.000000748 0.000001053 -0.000001321 36 1 -0.000000583 0.000000838 -0.000000892 37 1 -0.000000204 0.000000334 -0.000002091 38 1 -0.000000608 0.000000772 0.000001267 39 1 -0.000001231 0.000001616 0.000001310 40 1 0.000000460 -0.000000684 0.000001990 41 1 -0.000001461 0.000002008 0.000002285 42 1 0.000001073 -0.000001561 0.000003084 43 1 0.000001492 -0.000002136 -0.000002207 44 1 -0.000000614 0.000000758 0.000004250 45 1 0.000001100 -0.000001407 -0.000003059 46 1 -0.000000665 0.000000926 -0.000001458 47 1 0.000000572 -0.000000727 -0.000003594 48 1 -0.000001124 0.000001618 -0.000001960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004250 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000050 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= 4.55D-12 DEPred=-2.24D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.99052594D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.999329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632781 2.627175 2 9 0 -3.562663 -1.018516 1.751298 3 9 0 -6.953583 -0.906307 -1.481011 4 8 0 -0.769907 0.275818 -1.203402 5 7 0 -2.139057 1.986198 0.764152 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855465 2.696752 -0.349155 8 7 0 -3.726686 3.486140 0.631589 9 7 0 8.613815 0.927526 -1.746051 10 6 0 -1.497875 -0.216068 -0.101648 11 6 0 -0.873038 -1.582422 0.305176 12 6 0 -1.382073 0.793758 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536131 -0.888746 15 6 0 0.489377 -1.405795 0.914328 16 6 0 -3.934346 -0.803643 0.467645 17 6 0 -3.417766 -0.208005 -1.772169 18 6 0 2.655994 -0.964092 1.077920 19 6 0 -5.274480 -0.974186 0.158666 20 6 0 -4.752305 -0.367953 -2.134257 21 6 0 -3.261224 2.458863 1.325382 22 6 0 2.411949 -1.233477 2.402318 23 6 0 -5.660313 -0.748653 -1.156154 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836356 3.584686 -0.383241 26 6 0 5.139644 -0.644941 1.221768 27 6 0 3.983058 -0.109428 -0.833029 28 6 0 6.342574 -0.258789 0.652483 29 6 0 5.180602 0.277882 -1.414170 30 6 0 6.368009 0.206157 -0.671385 31 6 0 7.605755 0.603560 -1.263684 32 1 0 -1.530974 -2.008812 1.069282 33 1 0 -0.331600 1.063823 1.198898 34 1 0 -1.765744 0.383476 2.000970 35 1 0 -0.133827 -2.135135 -1.652079 36 1 0 -1.794013 -2.674790 -1.327220 37 1 0 -0.424404 -3.511138 -0.570266 38 1 0 -0.985535 1.225450 -1.277854 39 1 0 -2.686367 0.083522 -2.517736 40 1 0 -5.988706 -1.269888 0.918396 41 1 0 -5.088729 -0.202486 -3.152006 42 1 0 -3.687355 2.035977 2.224070 43 1 0 3.095248 -1.209110 3.239877 44 1 0 -2.900797 4.328133 -1.165649 45 1 0 5.137252 -1.017213 2.241201 46 1 0 3.057630 -0.056166 -1.396369 47 1 0 7.264183 -0.319468 1.222286 48 1 0 5.204284 0.637564 -2.437902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545595 4.266736 6.301772 0.000000 5 N 4.998328 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058258 4.821105 7 N 5.869742 4.596699 6.344599 2.787310 1.350838 8 N 7.094570 4.644629 5.845471 4.734544 2.188142 9 N 9.345223 12.817377 15.677279 9.421966 11.092617 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391083 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983017 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638721 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884009 3.516310 5.730072 4.167384 1.340765 22 C 1.712524 6.013819 10.143987 5.040178 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603971 25 C 7.016542 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453839 7.753179 27 C 4.966852 8.027646 10.984763 4.782914 6.665053 28 C 6.077124 9.994914 13.481797 7.370041 8.774423 29 C 6.285557 9.388584 12.192014 5.954241 7.825652 30 C 6.759504 10.295021 13.392456 7.158054 8.809057 31 C 8.184049 11.681387 14.639031 8.382288 10.049137 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241502 3.883433 7.410397 2.565952 2.075255 34 H 3.293372 2.292779 6.379765 3.357273 2.058591 35 H 4.400757 4.958501 6.931692 2.533496 5.181169 36 H 4.822406 3.917734 5.456404 3.125733 5.120322 37 H 3.893471 4.631575 7.088355 3.855031 5.911125 38 H 5.145113 4.566479 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780827 3.093378 5.749165 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073480 6.613407 44 H 7.958216 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009171 46 H 4.893373 7.393389 10.047601 3.846750 5.987040 47 H 6.780743 10.862279 14.484372 8.413378 9.692620 48 H 7.109462 9.856539 12.292799 6.111122 8.123830 6 7 8 9 10 6 N 0.000000 7 N 5.117103 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709216 12.825273 0.000000 10 C 3.191233 2.945106 4.383101 10.308159 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571990 2.419622 3.596779 10.385378 1.549793 13 C 4.631447 3.311422 4.125856 11.733509 1.531781 14 C 3.005297 5.365023 6.865236 10.069472 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297935 12.858995 2.570162 17 C 5.440810 3.592126 4.418167 12.085076 2.544934 18 C 1.375826 5.982607 7.793740 6.859203 4.382413 19 C 6.832240 5.042156 4.744874 14.146703 3.860733 20 C 6.783158 4.579376 4.853435 13.434365 3.840038 21 C 6.065529 2.199277 1.324123 12.361037 3.507288 22 C 2.314959 6.420913 7.943117 7.768015 4.753071 23 C 7.360828 5.196050 4.986824 14.384307 4.326838 24 C 2.448988 6.709404 8.678439 5.391740 5.484829 25 C 6.430976 1.323532 1.353617 11.833181 4.039376 26 C 3.734773 7.909883 9.799282 4.832232 6.781741 27 C 2.828014 6.495932 8.632113 4.832473 5.530544 28 C 4.870194 8.771906 10.743134 3.509821 7.876749 29 C 4.212124 7.516078 9.685960 3.509863 6.824130 30 C 5.063493 8.598396 10.693872 2.592089 7.897784 31 C 6.457885 9.733062 11.845908 1.163537 9.214021 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999434 2.717552 4.209046 9.418691 2.165580 34 H 4.022890 3.298845 3.917527 11.048593 2.202772 35 H 2.764387 5.292333 7.051420 9.268763 2.819093 36 H 4.039510 5.460206 6.747534 11.021570 2.763158 37 H 3.252119 6.374537 7.830161 10.137733 3.497060 38 H 3.752392 1.945248 4.033683 9.615378 1.929747 39 H 5.199068 3.496014 4.751666 11.357903 2.709197 40 H 7.576663 5.867248 5.274353 15.005384 4.724256 41 H 7.518830 5.168709 5.456805 13.820759 4.711593 42 H 6.403170 3.227062 2.154185 12.973408 3.908260 43 H 3.358842 7.255788 8.682587 7.738169 5.766168 44 H 7.142407 2.102567 2.149676 12.020287 4.873402 45 H 4.093873 8.330760 10.071764 5.636194 7.082067 46 H 2.452307 5.728325 7.917543 5.653417 4.738617 47 H 5.836971 9.733189 11.646062 3.491064 8.862118 48 H 4.845918 7.644814 9.863995 3.491080 7.148825 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829181 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527763 6.982616 5.318028 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680285 8.288285 6.583086 4.722118 27 C 5.200663 5.763272 6.971333 5.365744 4.115779 28 C 7.344228 7.807106 9.382644 7.655733 5.970269 29 C 6.562274 7.035434 8.236773 6.632444 5.501296 30 C 7.522330 7.964637 9.362883 7.679848 6.298507 31 C 8.895492 9.287369 10.656657 8.982921 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636347 6.479510 41 H 5.623912 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711539 6.238397 5.568331 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883416 4.849158 46 H 4.546962 5.148569 6.111449 4.615909 3.709008 47 H 8.285560 8.718987 10.374761 8.627715 6.868256 48 H 7.027564 7.463091 8.476452 6.967836 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090417 6.840418 4.147319 4.709916 22 C 6.648546 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232395 9.085559 25 C 4.602936 4.080645 7.279580 5.198214 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293013 10.057125 3.777476 11.649532 11.440026 29 C 9.369802 8.619524 3.758545 10.646607 9.979894 30 C 10.414202 9.856199 4.267154 11.731571 11.230805 31 C 11.753793 11.065045 5.695681 13.054226 12.426721 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612865 5.446800 5.718614 34 H 2.909152 4.161202 4.713781 4.189100 5.155996 35 H 4.550830 3.809529 4.075210 5.572515 4.968478 36 H 3.362106 2.986566 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348055 4.591085 7.110004 3.980696 5.089991 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483703 4.605613 7.994947 5.958420 5.139991 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525547 7.850909 47 H 11.234365 11.094288 4.655296 12.600715 12.476567 48 H 9.697105 8.688955 4.628184 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711879 8.835111 0.000000 24 C 7.860344 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000364 0.000000 26 C 8.956501 3.029917 11.059129 1.403617 9.169644 27 C 7.983388 3.768202 9.669934 1.403621 7.768733 28 C 10.003567 4.411548 12.148269 2.425144 10.004888 29 C 9.139269 4.951286 10.892465 2.426007 8.733235 30 C 10.088800 5.212543 12.075893 2.799651 9.809069 31 C 11.324161 6.617394 13.335239 4.228204 10.894952 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247281 3.775297 6.101354 4.631422 3.889952 34 H 2.645771 4.497637 5.139729 5.981885 4.132604 35 H 6.304816 4.871560 5.719295 4.864143 6.452130 36 H 5.961828 5.803185 4.322909 6.375279 6.415498 37 H 6.876186 4.697754 5.948893 5.370368 7.496880 38 H 3.671090 5.579685 5.075967 5.536594 3.129196 39 H 4.554367 7.206542 3.375023 7.309997 4.103257 40 H 4.637713 8.530789 2.164090 9.965481 5.932829 41 H 5.519923 9.390081 2.146725 9.746119 5.204028 42 H 1.080769 6.922616 4.803399 8.247928 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778302 8.578939 1.081216 45 H 9.135438 2.738614 11.322613 2.164559 9.573066 46 H 7.325381 4.029019 8.748701 2.148149 7.001522 47 H 10.886410 5.076619 13.148527 3.409852 10.947192 48 H 9.441624 5.892848 11.027418 3.411071 8.806762 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731919 4.911366 6.825867 6.150625 7.008445 34 H 7.024897 6.428315 8.244741 7.741192 8.563344 35 H 6.187824 4.660802 7.125689 5.841438 6.979776 36 H 7.661150 6.340336 8.715523 7.574370 8.680356 37 H 6.510384 5.573724 7.606897 6.817987 7.743732 38 H 6.874903 5.163980 7.722069 6.240009 7.448582 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190694 12.375521 11.514769 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279431 8.531346 10.408426 9.745171 10.622723 43 H 2.927559 4.311156 4.259442 5.312249 5.292628 44 H 9.750893 8.196954 10.477852 9.042970 10.156070 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323326 3.300967 0.000000 34 H 9.926298 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520026 1.775663 37 H 9.049587 2.483867 4.905998 4.855766 1.774300 38 H 8.613781 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310393 4.507692 4.621279 3.491026 40 H 13.895347 4.521079 6.125989 4.662509 6.452566 41 H 12.859448 5.808589 6.569946 6.159443 5.525937 42 H 11.905905 4.726927 3.641038 2.544233 6.711951 43 H 6.626651 5.172324 4.590762 5.263123 5.934280 44 H 11.147632 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943521 7.047766 6.647680 46 H 4.597639 5.563052 4.413237 5.916091 3.817446 47 H 2.673705 8.957236 7.720748 9.090658 8.141816 48 H 2.673388 8.041601 6.637320 8.267372 6.066367 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133992 4.672333 2.394606 0.000000 40 H 4.961047 6.180677 6.006825 4.954207 0.000000 41 H 4.505251 6.274431 4.731559 2.501089 4.303193 42 H 6.195783 7.016099 4.496694 5.224824 4.234353 43 H 6.849195 5.674899 6.556658 8.261239 9.376097 44 H 7.091686 8.242644 3.647939 4.459916 6.724304 45 H 7.970171 6.712379 7.409575 9.223237 11.207168 46 H 5.513657 4.974318 4.243085 5.854099 9.416340 47 H 9.700435 8.515537 8.757586 10.637838 13.290399 48 H 7.821858 7.237536 6.324966 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432973 7.587237 0.000000 44 H 5.409174 4.166875 9.274819 0.000000 45 H 11.589700 9.337878 2.281218 10.236679 0.000000 46 H 8.334677 7.935960 4.777601 7.401227 4.298879 47 H 13.105058 11.246683 4.716158 11.429315 2.459445 48 H 10.351896 10.136607 6.332093 8.996182 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695876297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153290366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 968. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2827 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001187 -0.000001799 -0.000001571 2 9 0.000000774 -0.000001189 0.000000950 3 9 -0.000000672 0.000000867 0.000002712 4 8 -0.000000694 0.000000716 0.000000443 5 7 0.000000440 -0.000000676 0.000002231 6 7 0.000000265 -0.000000139 -0.000001390 7 7 -0.000000174 0.000000057 0.000002539 8 7 0.000000269 -0.000000418 0.000003833 9 7 -0.000000804 0.000001244 -0.000003421 10 6 0.000000132 -0.000000074 0.000000699 11 6 0.000000137 -0.000000065 -0.000000529 12 6 0.000000508 -0.000000597 0.000001158 13 6 -0.000000137 0.000000334 0.000000971 14 6 -0.000000362 0.000000409 -0.000001326 15 6 0.000000426 -0.000000609 -0.000000906 16 6 0.000000159 -0.000000453 0.000001624 17 6 -0.000000874 0.000001112 0.000001448 18 6 0.000000316 -0.000000766 -0.000001899 19 6 0.000000191 -0.000000170 0.000001936 20 6 -0.000001040 0.000001307 0.000002056 21 6 0.000000709 -0.000000839 0.000003226 22 6 0.000001261 -0.000001542 -0.000001865 23 6 -0.000000482 0.000000775 0.000002009 24 6 0.000000345 -0.000000301 -0.000002156 25 6 -0.000000378 0.000000275 0.000004125 26 6 0.000000700 -0.000000772 -0.000002820 27 6 -0.000000392 0.000000678 -0.000002074 28 6 0.000000250 -0.000000461 -0.000002972 29 6 -0.000000690 0.000000958 -0.000002174 30 6 -0.000000286 0.000000526 -0.000002930 31 6 -0.000000665 0.000000905 -0.000003087 32 1 0.000000567 -0.000000736 -0.000000598 33 1 0.000000532 -0.000000768 0.000000907 34 1 0.000000886 -0.000001396 0.000001098 35 1 -0.000000722 0.000001097 -0.000001321 36 1 -0.000000584 0.000000841 -0.000000892 37 1 -0.000000232 0.000000380 -0.000002076 38 1 -0.000000603 0.000000851 0.000001316 39 1 -0.000001113 0.000001613 0.000001372 40 1 0.000000439 -0.000000688 0.000002009 41 1 -0.000001472 0.000001998 0.000002281 42 1 0.000000981 -0.000001483 0.000003128 43 1 0.000001587 -0.000002091 -0.000002229 44 1 -0.000000545 0.000000667 0.000004234 45 1 0.000001043 -0.000001453 -0.000003034 46 1 -0.000000619 0.000000947 -0.000001425 47 1 0.000000590 -0.000000744 -0.000003591 48 1 -0.000001151 0.000001672 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001466 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 0.000000053 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= 1.68D-11 DEPred=-3.00D-11 R=-5.61D-01 Trust test=-5.61D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.32957131D-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= 1.94037788D-03 Quartic linear search produced a step of -0.68160. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94146 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2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 -0.00000 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0.00000 -0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 -0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.686321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632821 2.627170 2 9 0 -3.562655 -1.018495 1.751310 3 9 0 -6.953597 -0.906292 -1.480975 4 8 0 -0.769911 0.275784 -1.203427 5 7 0 -2.139029 1.986197 0.764120 6 7 0 1.556387 -1.068332 0.257608 7 7 0 -1.855442 2.696734 -0.349199 8 7 0 -3.726634 3.486166 0.631564 9 7 0 8.613794 0.927600 -1.746020 10 6 0 -1.497873 -0.216084 -0.101660 11 6 0 -0.873044 -1.582438 0.305175 12 6 0 -1.382055 0.793753 1.068243 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802266 -2.536158 -0.888738 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803633 0.467658 17 6 0 -3.417777 -0.208025 -1.772167 18 6 0 2.655987 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158690 20 6 0 -4.752320 -0.367965 -2.134244 21 6 0 -3.261178 2.458889 1.325362 22 6 0 2.411946 -1.233510 2.402316 23 6 0 -5.660324 -0.748646 -1.156130 24 6 0 3.943137 -0.572106 0.491547 25 6 0 -2.836318 3.584685 -0.383280 26 6 0 5.139641 -0.644985 1.221757 27 6 0 3.983039 -0.109367 -0.833003 28 6 0 6.342568 -0.258815 0.652479 29 6 0 5.180580 0.277963 -1.414137 30 6 0 6.367993 0.206194 -0.671367 31 6 0 7.605736 0.603618 -1.263659 32 1 0 -1.530983 -2.008818 1.069284 33 1 0 -0.331578 1.063809 1.198866 34 1 0 -1.765726 0.383485 2.000951 35 1 0 -0.133830 -2.135176 -1.652072 36 1 0 -1.794024 -2.674811 -1.327215 37 1 0 -0.424426 -3.511166 -0.570248 38 1 0 -0.985532 1.225417 -1.277886 39 1 0 -2.686380 0.083487 -2.517742 40 1 0 -5.988706 -1.269854 0.918428 41 1 0 -5.088750 -0.202507 -3.151992 42 1 0 -3.687304 2.036021 2.224062 43 1 0 3.095247 -1.209147 3.239873 44 1 0 -2.900759 4.328124 -1.165696 45 1 0 5.137255 -1.017309 2.241172 46 1 0 3.057605 -0.056071 -1.396332 47 1 0 7.264182 -0.319527 1.222270 48 1 0 5.204255 0.637692 -2.437852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998350 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821079 7 N 5.869768 4.596699 6.344597 2.787308 1.350838 8 N 7.094589 4.644641 5.845494 4.734549 2.188142 9 N 9.345221 12.817352 15.677279 9.421952 11.092548 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110098 6.391094 2.829681 4.997057 15 C 1.749178 4.155655 7.834843 2.983025 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233274 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255231 9.944617 4.298680 5.638701 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884026 3.516322 5.730090 4.167390 1.340764 22 C 1.712524 6.013808 10.143984 5.040194 5.810471 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623856 11.078869 5.079830 6.603935 25 C 7.016565 5.125749 6.190783 3.986416 2.087559 26 C 4.702747 8.726390 12.394331 6.453846 7.753166 27 C 4.966850 8.027620 10.984760 4.782895 6.664976 28 C 6.077123 9.994898 13.481798 7.370043 8.774397 29 C 6.285555 9.388557 12.192013 5.954220 7.825570 30 C 6.759502 10.294998 13.392455 7.158045 8.808999 31 C 8.184047 11.681363 14.639031 8.382277 10.049072 32 H 2.797424 2.360845 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565956 2.075255 34 H 3.293389 2.292776 6.379761 3.357273 2.058590 35 H 4.400746 4.958510 6.931713 2.533497 5.181170 36 H 4.822398 3.917749 5.456418 3.125722 5.120323 37 H 3.893452 4.631578 7.088361 3.855031 5.911126 38 H 5.145136 4.566480 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832822 40 H 6.972941 2.577324 2.611576 5.841840 5.044373 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780840 3.093396 5.749189 4.832939 2.128630 43 H 2.449393 6.824941 11.106637 6.073497 6.613412 44 H 7.958240 6.126448 6.627519 4.578580 3.128744 45 H 4.435290 8.713690 12.651301 6.959307 8.009185 46 H 4.893371 7.393359 10.047597 3.846715 5.986938 47 H 6.780742 10.862267 14.484373 8.413385 9.692608 48 H 7.109459 9.856508 12.292797 6.111092 8.123725 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602977 10.709147 12.825183 0.000000 10 C 3.191223 2.945104 4.383109 10.308139 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571965 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125872 11.733497 1.531781 14 C 3.005306 5.365021 6.865248 10.069495 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501120 4.152308 4.297951 12.858978 2.570162 17 C 5.440811 3.592124 4.418186 12.085074 2.544934 18 C 1.375826 5.982593 7.793717 6.859202 4.382408 19 C 6.832235 5.042154 4.744894 14.146691 3.860733 20 C 6.783160 4.579375 4.853458 13.434366 3.840038 21 C 6.065503 2.199277 1.324123 12.360954 3.507295 22 C 2.314959 6.420922 7.943114 7.768012 4.753076 23 C 7.360827 5.196047 4.986846 14.384304 4.326838 24 C 2.448988 6.709373 8.678396 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833099 4.039380 26 C 3.734771 7.909878 9.799263 4.832232 6.781738 27 C 2.828018 6.495854 8.632026 4.832472 5.530519 28 C 4.870192 8.771887 10.743098 3.509821 7.876742 29 C 4.212127 7.515993 9.685862 3.509862 6.824105 30 C 5.063493 8.598341 10.693799 2.592089 7.897767 31 C 6.457886 9.732998 11.845825 1.163537 9.214002 32 H 3.327940 4.925402 5.933577 10.930003 2.141519 33 H 2.999401 2.717555 4.209043 9.418629 2.165580 34 H 4.022866 3.298845 3.917526 11.048542 2.202771 35 H 2.764393 5.292332 7.051433 9.268783 2.819096 36 H 4.039516 5.460200 6.747550 11.021589 2.763156 37 H 3.252138 6.374535 7.830171 10.137776 3.497060 38 H 3.752383 1.945245 4.033687 9.615347 1.929747 39 H 5.199070 3.496012 4.751683 11.357905 2.709196 40 H 7.576657 5.867247 5.274371 15.005369 4.724257 41 H 7.518834 5.168707 5.456828 13.820767 4.711593 42 H 6.403144 3.227062 2.154185 12.973325 3.908269 43 H 3.358842 7.255802 8.682586 7.738164 5.766174 44 H 7.142386 2.102567 2.149676 12.020202 4.873405 45 H 4.093867 8.330783 10.071775 5.636195 7.082072 46 H 2.452314 5.728216 7.917431 5.653417 4.738582 47 H 5.836969 9.733185 11.646041 3.491064 8.862116 48 H 4.845922 7.644700 9.863868 3.491079 7.148793 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404084 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740727 4.792097 2.440267 4.674963 6.151929 21 C 4.803779 2.523864 3.402084 5.991576 5.401065 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570240 3.465703 4.006488 6.469744 6.135884 26 C 6.153968 6.680273 8.288283 6.583083 4.722116 27 C 5.200667 5.763211 6.971318 5.365777 4.115781 28 C 7.344226 7.807084 9.382640 7.655736 5.970267 29 C 6.562278 7.035370 8.236758 6.632477 5.501298 30 C 7.522331 7.964591 9.362873 7.679867 6.298507 31 C 8.895493 9.287319 10.656646 8.982942 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187697 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745979 3.881370 2.131164 3.614704 4.907393 40 H 5.161762 5.049966 3.426967 5.636359 6.479505 41 H 5.623912 5.704603 3.426535 5.379795 7.007020 42 H 4.969450 2.862398 3.711557 6.238413 5.568326 43 H 4.949659 5.364124 7.153277 5.830694 3.498204 44 H 6.419488 4.448451 4.798544 7.183227 6.978360 45 H 6.339650 6.867104 8.570009 6.883397 4.849153 46 H 4.546969 5.148487 6.111428 4.615960 3.709013 47 H 8.285557 8.718976 10.374760 8.627710 6.868254 48 H 7.027570 7.463011 8.476432 6.967881 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439892 4.090433 6.840394 4.147336 4.709934 22 C 6.648541 7.243175 1.373374 8.011386 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085561 25 C 4.602944 4.080656 7.279564 5.198222 4.728676 26 C 9.106649 9.076558 2.508199 10.473416 10.449420 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293004 10.057128 3.777475 11.649525 11.440030 29 C 9.369784 8.619519 3.758545 10.646594 9.979893 30 C 10.414187 9.856198 4.267154 11.731560 11.230807 31 C 11.753777 11.065043 5.695680 13.054215 12.426723 32 H 2.755100 3.857032 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909149 4.161199 4.713760 4.189096 5.155992 35 H 4.550843 3.809545 4.075211 5.572532 4.968498 36 H 3.362120 2.986568 5.339830 4.148940 3.837232 37 H 4.552748 4.616871 4.323530 5.521844 5.572832 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348077 4.591104 7.109976 3.980720 5.090013 43 H 7.567349 8.279026 2.219691 8.921955 9.548456 44 H 5.483709 4.605623 7.994933 5.958427 5.140001 45 H 9.245807 9.484219 2.740926 10.618046 10.833726 46 H 7.274660 6.488059 2.666037 8.525532 7.850906 47 H 11.234358 11.094293 4.655296 12.600710 12.476572 48 H 9.697083 8.688947 4.628185 10.915314 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711897 8.835110 0.000000 24 C 7.860302 2.536344 9.745382 0.000000 25 C 2.089828 7.649760 5.229728 8.000328 0.000000 26 C 8.956480 3.029917 11.059129 1.403617 9.169634 27 C 7.983305 3.768199 9.669929 1.403621 7.768649 28 C 10.003531 4.411548 12.148268 2.425143 10.004861 29 C 9.139178 4.951282 10.892460 2.426007 8.733140 30 C 10.088732 5.212541 12.075890 2.799651 9.809003 31 C 11.324084 6.617391 13.335236 4.228203 10.894876 32 H 4.797870 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775300 6.101355 4.631383 3.889952 34 H 2.645771 4.497633 5.139725 5.981853 4.132603 35 H 6.304827 4.871554 5.719314 4.864150 6.452138 36 H 5.961844 5.803183 4.322923 6.375287 6.415503 37 H 6.876195 4.697750 5.948899 5.370391 7.496885 38 H 3.671093 5.579701 5.075966 5.536584 3.129198 39 H 4.554380 7.206551 3.375023 7.310001 4.103267 40 H 4.637729 8.530779 2.164090 9.965470 5.932836 41 H 5.519941 9.390087 2.146725 9.746125 5.204041 42 H 1.080769 6.922605 4.803423 8.247883 3.149725 43 H 7.584457 1.081201 9.808003 2.945851 8.443431 44 H 3.135173 8.478638 5.778311 8.578905 1.081216 45 H 9.135445 2.738617 11.322613 2.164558 9.573086 46 H 7.325276 4.029015 8.748694 2.148149 7.001408 47 H 10.886388 5.076620 13.148528 3.409852 10.947181 48 H 9.441510 5.892845 11.027412 3.411071 8.806637 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731905 4.911288 6.825841 6.150547 7.008390 34 H 7.024883 6.428257 8.244717 7.741132 8.563299 35 H 6.187815 4.660835 7.125688 5.841473 6.979792 36 H 7.661146 6.340363 8.715524 7.574399 8.680371 37 H 6.510385 5.573781 7.606909 6.818045 7.743769 38 H 6.874908 5.163938 7.722066 6.239965 7.448557 39 H 8.704087 6.881619 9.575457 7.946371 9.241527 40 H 11.150004 10.190679 12.375511 11.514754 12.545684 41 H 11.133079 9.363959 12.047913 10.426415 11.729343 42 H 9.279405 8.531266 10.408385 9.745082 10.622654 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750885 8.196870 10.477827 9.042873 10.156004 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300970 0.000000 34 H 9.926249 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289575 4.727717 0.000000 36 H 9.955281 2.501189 4.743113 4.520029 1.775663 37 H 9.049628 2.483864 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566724 3.473949 3.486975 39 H 10.381277 4.310388 4.507694 4.621276 3.491039 40 H 13.895332 4.521076 6.125988 4.662505 6.452583 41 H 12.859456 5.808583 6.569947 6.159440 5.525956 42 H 11.905827 4.726940 3.641033 2.544233 6.711965 43 H 6.626645 5.172323 4.590770 5.263122 5.934273 44 H 11.147554 6.857715 4.779915 5.184219 7.047460 45 H 4.583082 6.842646 5.943534 7.047771 6.647655 46 H 4.597639 5.563059 4.413134 5.916017 3.817504 47 H 2.673705 8.957233 7.720735 9.090644 8.141806 48 H 2.673388 8.041607 6.637224 8.267299 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133985 4.672333 2.394605 0.000000 40 H 4.961066 6.180683 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195806 7.016112 4.496698 5.224839 4.234377 43 H 6.849192 5.674893 6.556676 8.261249 9.376086 44 H 7.091688 8.242648 3.647941 4.459925 6.724311 45 H 7.970153 6.712355 7.409596 9.223247 11.207161 46 H 5.513699 4.974398 4.243017 5.854093 9.416323 47 H 9.700429 8.515537 8.757592 10.637847 13.290391 48 H 7.821899 7.237612 6.324903 7.910477 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432979 7.587225 0.000000 44 H 5.409186 4.166874 9.274831 0.000000 45 H 11.589707 9.337878 2.281229 10.236702 0.000000 46 H 8.334680 7.935862 4.777593 7.401112 4.298879 47 H 13.105067 11.246655 4.716160 11.429307 2.459446 48 H 10.351902 10.136498 6.332085 8.996050 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699741475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157156105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001251 -0.000001686 -0.000001393 2 9 0.000000840 -0.000001208 0.000001042 3 9 -0.000000652 0.000000883 0.000002695 4 8 -0.000000549 0.000000771 0.000000600 5 7 0.000000463 -0.000000473 0.000002316 6 7 0.000000097 -0.000000201 -0.000001398 7 7 -0.000000209 0.000000208 0.000002680 8 7 0.000000251 -0.000000463 0.000004040 9 7 -0.000000769 0.000001248 -0.000003422 10 6 -0.000000025 0.000000058 0.000000575 11 6 0.000000194 -0.000000272 -0.000000584 12 6 0.000000467 -0.000000753 0.000001201 13 6 -0.000000163 0.000000260 0.000001144 14 6 -0.000000389 0.000000586 -0.000001257 15 6 0.000000449 -0.000000600 -0.000001166 16 6 0.000000220 -0.000000381 0.000001371 17 6 -0.000000843 0.000001126 0.000001447 18 6 0.000000551 -0.000000647 -0.000001826 19 6 0.000000074 -0.000000178 0.000001844 20 6 -0.000000997 0.000001333 0.000002028 21 6 0.000000513 -0.000000940 0.000003171 22 6 0.000001156 -0.000001623 -0.000001935 23 6 -0.000000524 0.000000684 0.000002171 24 6 0.000000228 -0.000000310 -0.000002206 25 6 -0.000000166 0.000000178 0.000003736 26 6 0.000000613 -0.000000723 -0.000002784 27 6 -0.000000352 0.000000551 -0.000001956 28 6 0.000000343 -0.000000339 -0.000003223 29 6 -0.000000571 0.000000973 -0.000002173 30 6 -0.000000228 0.000000517 -0.000002853 31 6 -0.000000805 0.000000829 -0.000003041 32 1 0.000000547 -0.000000747 -0.000000582 33 1 0.000000554 -0.000000807 0.000000862 34 1 0.000000956 -0.000001349 0.000001137 35 1 -0.000000741 0.000001078 -0.000001327 36 1 -0.000000589 0.000000834 -0.000000892 37 1 -0.000000216 0.000000365 -0.000002087 38 1 -0.000000609 0.000000809 0.000001290 39 1 -0.000001173 0.000001612 0.000001344 40 1 0.000000458 -0.000000687 0.000002002 41 1 -0.000001460 0.000002004 0.000002292 42 1 0.000001024 -0.000001531 0.000003121 43 1 0.000001549 -0.000002119 -0.000002209 44 1 -0.000000589 0.000000719 0.000004243 45 1 0.000001065 -0.000001417 -0.000003036 46 1 -0.000000651 0.000000934 -0.000001442 47 1 0.000000561 -0.000000732 -0.000003581 48 1 -0.000001154 0.000001628 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001463 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 0.000000024 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= -6.73D-11 DEPred=-2.69D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.46591284D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 -0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 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-3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.239108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632789 2.627174 2 9 0 -3.562662 -1.018514 1.751300 3 9 0 -6.953584 -0.906303 -1.481007 4 8 0 -0.769907 0.275813 -1.203405 5 7 0 -2.139052 1.986197 0.764149 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855461 2.696749 -0.349160 8 7 0 -3.726677 3.486145 0.631588 9 7 0 8.613811 0.927539 -1.746046 10 6 0 -1.497874 -0.216070 -0.101649 11 6 0 -0.873039 -1.582425 0.305175 12 6 0 -1.382071 0.793756 1.068264 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802257 -2.536135 -0.888746 15 6 0 0.489376 -1.405798 0.914327 16 6 0 -3.934346 -0.803642 0.467647 17 6 0 -3.417768 -0.208007 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974183 0.158669 20 6 0 -4.752307 -0.367953 -2.134256 21 6 0 -3.261216 2.458867 1.325380 22 6 0 2.411949 -1.233485 2.402317 23 6 0 -5.660315 -0.748650 -1.156151 24 6 0 3.943145 -0.572107 0.491542 25 6 0 -2.836349 3.584687 -0.383244 26 6 0 5.139642 -0.644940 1.221768 27 6 0 3.983056 -0.109426 -0.833028 28 6 0 6.342572 -0.258786 0.652484 29 6 0 5.180599 0.277887 -1.414168 30 6 0 6.368006 0.206162 -0.671383 31 6 0 7.605751 0.603570 -1.263681 32 1 0 -1.530975 -2.008814 1.069281 33 1 0 -0.331597 1.063819 1.198895 34 1 0 -1.765742 0.383476 2.000967 35 1 0 -0.133827 -2.135141 -1.652079 36 1 0 -1.794015 -2.674792 -1.327221 37 1 0 -0.424408 -3.511142 -0.570264 38 1 0 -0.985535 1.225445 -1.277858 39 1 0 -2.686368 0.083518 -2.517737 40 1 0 -5.988707 -1.269883 0.918399 41 1 0 -5.088732 -0.202487 -3.152004 42 1 0 -3.687347 2.035984 2.224070 43 1 0 3.095248 -1.209119 3.239875 44 1 0 -2.900790 4.328133 -1.165653 45 1 0 5.137251 -1.017214 2.241201 46 1 0 3.057627 -0.056165 -1.396368 47 1 0 7.264180 -0.319463 1.222288 48 1 0 5.204281 0.637570 -2.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545598 4.266737 6.301771 0.000000 5 N 4.998332 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332760 8.687275 3.058258 4.821101 7 N 5.869746 4.596699 6.344599 2.787309 1.350838 8 N 7.094573 4.644632 5.845476 4.734545 2.188142 9 N 9.345223 12.817373 15.677277 9.421963 11.092606 10 C 3.815763 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593722 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110092 6.391084 2.829683 4.997056 15 C 1.749178 4.155662 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255244 9.944618 4.298676 5.638718 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884012 3.516313 5.730075 4.167385 1.340765 22 C 1.712524 6.013818 10.143987 5.040181 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078870 5.079831 6.603965 25 C 7.016545 5.125745 6.190775 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453838 7.753173 27 C 4.966852 8.027643 10.984762 4.782912 6.665045 28 C 6.077124 9.994911 13.481797 7.370040 8.774415 29 C 6.285557 9.388581 12.192013 5.954238 7.825643 30 C 6.759504 10.295018 13.392455 7.158052 8.809047 31 C 8.184049 11.681383 14.639030 8.382286 10.049126 32 H 2.797427 2.360847 6.092963 3.311170 4.052528 33 H 3.241506 3.883433 7.410397 2.565953 2.075255 34 H 3.293376 2.292778 6.379764 3.357273 2.058591 35 H 4.400755 4.958503 6.931695 2.533497 5.181169 36 H 4.822405 3.917736 5.456405 3.125731 5.120322 37 H 3.893468 4.631576 7.088355 3.855031 5.911125 38 H 5.145116 4.566479 6.340602 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780830 3.093382 5.749170 4.832933 2.128630 43 H 2.449391 6.824952 11.106641 6.073483 6.613409 44 H 7.958220 6.126444 6.627512 4.578579 3.128744 45 H 4.435290 8.713696 12.651302 6.959292 8.009167 46 H 4.893373 7.393387 10.047600 3.846748 5.987032 47 H 6.780743 10.862276 14.484372 8.413377 9.692613 48 H 7.109461 9.856536 12.292798 6.111119 8.123820 6 7 8 9 10 6 N 0.000000 7 N 5.117099 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709204 12.825258 0.000000 10 C 3.191231 2.945105 4.383103 10.308155 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571987 2.419622 3.596779 10.385369 1.549793 13 C 4.631446 3.311422 4.125860 11.733507 1.531781 14 C 3.005298 5.365022 6.865238 10.069475 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297938 12.858992 2.570162 17 C 5.440810 3.592126 4.418170 12.085075 2.544934 18 C 1.375826 5.982604 7.793736 6.859203 4.382413 19 C 6.832240 5.042155 4.744879 14.146701 3.860733 20 C 6.783158 4.579376 4.853440 13.434363 3.840038 21 C 6.065525 2.199277 1.324123 12.361023 3.507289 22 C 2.314959 6.420915 7.943117 7.768014 4.753072 23 C 7.360827 5.196049 4.986828 14.384306 4.326838 24 C 2.448988 6.709398 8.678432 5.391740 5.484827 25 C 6.430973 1.323532 1.353616 11.833167 4.039377 26 C 3.734774 7.909878 9.799275 4.832232 6.781739 27 C 2.828014 6.495924 8.632103 4.832472 5.530541 28 C 4.870194 8.771899 10.743124 3.509821 7.876747 29 C 4.212124 7.516068 9.685948 3.509862 6.824127 30 C 5.063493 8.598387 10.693860 2.592089 7.897781 31 C 6.457885 9.733051 11.845894 1.163537 9.214018 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999429 2.717553 4.209046 9.418682 2.165580 34 H 4.022887 3.298845 3.917527 11.048585 2.202772 35 H 2.764387 5.292333 7.051422 9.268765 2.819094 36 H 4.039511 5.460205 6.747537 11.021572 2.763157 37 H 3.252122 6.374536 7.830163 10.137740 3.497060 38 H 3.752391 1.945247 4.033684 9.615372 1.929747 39 H 5.199067 3.496014 4.751669 11.357901 2.709197 40 H 7.576662 5.867248 5.274357 15.005381 4.724256 41 H 7.518830 5.168708 5.456809 13.820758 4.711593 42 H 6.403166 3.227062 2.154185 12.973395 3.908262 43 H 3.358842 7.255791 8.682588 7.738169 5.766169 44 H 7.142403 2.102567 2.149676 12.020271 4.873403 45 H 4.093873 8.330757 10.071758 5.636193 7.082066 46 H 2.452307 5.728317 7.917534 5.653417 4.738614 47 H 5.836971 9.733182 11.646051 3.491063 8.862116 48 H 4.845918 7.644803 9.863982 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402073 5.991567 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527759 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006482 6.469739 6.135885 26 C 6.153971 6.680281 8.288283 6.583088 4.722119 27 C 5.200663 5.763266 6.971331 5.365746 4.115779 28 C 7.344228 7.807101 9.382642 7.655735 5.970269 29 C 6.562274 7.035427 8.236771 6.632447 5.501296 30 C 7.522330 7.964630 9.362881 7.679851 6.298507 31 C 8.895491 9.287361 10.656655 8.982923 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907389 40 H 5.161762 5.049967 3.426967 5.636349 6.479509 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969444 2.862397 3.711543 6.238400 5.568331 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339656 6.867092 8.570005 6.883417 4.849158 46 H 4.546962 5.148563 6.111448 4.615911 3.709008 47 H 8.285560 8.718982 10.374759 8.627717 6.868256 48 H 7.027564 7.463083 8.476450 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090420 6.840415 4.147322 4.709920 22 C 6.648546 7.243171 1.373374 8.011392 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085559 25 C 4.602938 4.080648 7.279577 5.198216 4.728667 26 C 9.106654 9.076554 2.508200 10.473421 10.449415 27 C 8.053505 7.460824 2.478564 9.350575 8.835530 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369800 8.619522 3.758545 10.646605 9.979893 30 C 10.414199 9.856197 4.267154 11.731569 11.230804 31 C 11.753790 11.065043 5.695680 13.054224 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612861 5.446800 5.718614 34 H 2.909152 4.161201 4.713779 4.189099 5.155995 35 H 4.550832 3.809532 4.075210 5.572518 4.968481 36 H 3.362108 2.986566 5.339827 4.148926 3.837226 37 H 4.552744 4.616868 4.323521 5.521839 5.572828 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348060 4.591088 7.110000 3.980701 5.089995 43 H 7.567355 8.279021 2.219692 8.921962 9.548454 44 H 5.483705 4.605616 7.994945 5.958422 5.139993 45 H 9.245808 9.484213 2.740927 10.618048 10.833721 46 H 7.274680 6.488068 2.666037 8.525546 7.850909 47 H 11.234363 11.094287 4.655296 12.600713 12.476566 48 H 9.697102 8.688954 4.628184 10.915327 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711883 8.835112 0.000000 24 C 7.860338 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229721 8.000358 0.000000 26 C 8.956493 3.029916 11.059128 1.403617 9.169637 27 C 7.983379 3.768202 9.669933 1.403621 7.768724 28 C 10.003558 4.411548 12.148268 2.425144 10.004879 29 C 9.139258 4.951286 10.892464 2.426007 8.733223 30 C 10.088789 5.212543 12.075892 2.799651 9.809057 31 C 11.324149 6.617393 13.335238 4.228203 10.894938 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775298 6.101355 4.631416 3.889952 34 H 2.645771 4.497638 5.139728 5.981881 4.132604 35 H 6.304818 4.871559 5.719298 4.864143 6.452131 36 H 5.961831 5.803184 4.322911 6.375280 6.415499 37 H 6.876188 4.697753 5.948894 5.370371 7.496881 38 H 3.671090 5.579688 5.075966 5.536592 3.129196 39 H 4.554370 7.206543 3.375023 7.309996 4.103259 40 H 4.637717 8.530788 2.164090 9.965480 5.932831 41 H 5.519926 9.390082 2.146725 9.746119 5.204031 42 H 1.080769 6.922616 4.803403 8.247921 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478631 5.778304 8.578933 1.081216 45 H 9.135432 2.738613 11.322612 2.164559 9.573061 46 H 7.325373 4.029019 8.748700 2.148149 7.001513 47 H 10.886401 5.076619 13.148526 3.409852 10.947183 48 H 9.441612 5.892848 11.027417 3.411071 8.806750 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911359 6.825861 6.150617 7.008437 34 H 7.024893 6.428310 8.244736 7.741186 8.563338 35 H 6.187824 4.660803 7.125690 5.841441 6.979778 36 H 7.661151 6.340337 8.715524 7.574372 8.680358 37 H 6.510388 5.573729 7.606902 6.817993 7.743738 38 H 6.874901 5.163976 7.722066 6.240004 7.448578 39 H 8.704078 6.881619 9.575449 7.946371 9.241523 40 H 11.150011 10.190692 12.375519 11.514767 12.545695 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279424 8.531338 10.408416 9.745161 10.622713 43 H 2.927559 4.311157 4.259441 5.312249 5.292627 44 H 9.750886 8.196945 10.477842 9.042958 10.156058 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323316 3.300967 0.000000 34 H 9.926291 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955265 2.501187 4.743115 4.520027 1.775663 37 H 9.049594 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310392 4.507692 4.621278 3.491028 40 H 13.895344 4.521079 6.125989 4.662508 6.452569 41 H 12.859447 5.808588 6.569946 6.159442 5.525940 42 H 11.905893 4.726930 3.641037 2.544233 6.711953 43 H 6.626650 5.172324 4.590764 5.263125 5.934278 44 H 11.147618 6.857713 4.779915 5.184220 7.047454 45 H 4.583081 6.842653 5.943517 7.047763 6.647680 46 H 4.597639 5.563051 4.413230 5.916086 3.817448 47 H 2.673705 8.957236 7.720741 9.090653 8.141817 48 H 2.673388 8.041601 6.637311 8.267365 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133990 4.672332 2.394605 0.000000 40 H 4.961050 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274431 4.731558 2.501089 4.303193 42 H 6.195787 7.016102 4.496695 5.224827 4.234358 43 H 6.849194 5.674897 6.556661 8.261240 9.376097 44 H 7.091686 8.242645 3.647940 4.459918 6.724306 45 H 7.970172 6.712382 7.409575 9.223237 11.207166 46 H 5.513658 4.974323 4.243080 5.854098 9.416338 47 H 9.700437 8.515542 8.757583 10.637838 13.290398 48 H 7.821860 7.237543 6.324960 7.910480 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432975 7.587236 0.000000 44 H 5.409177 4.166875 9.274821 0.000000 45 H 11.589700 9.337871 2.281217 10.236673 0.000000 46 H 8.334677 7.935953 4.777601 7.401218 4.298879 47 H 13.105058 11.246673 4.716158 11.429306 2.459445 48 H 10.351896 10.136596 6.332093 8.996168 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696030930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153445166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2304 1838. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001214 -0.000001814 -0.000001531 2 9 0.000000799 -0.000001196 0.000000964 3 9 -0.000000697 0.000000870 0.000002701 4 8 -0.000000629 0.000000741 0.000000472 5 7 0.000000330 -0.000000669 0.000002294 6 7 0.000000242 -0.000000132 -0.000001417 7 7 -0.000000126 0.000000138 0.000002629 8 7 0.000000293 -0.000000419 0.000003967 9 7 -0.000000825 0.000001229 -0.000003412 10 6 0.000000047 -0.000000049 0.000000696 11 6 0.000000148 -0.000000088 -0.000000574 12 6 0.000000521 -0.000000656 0.000001169 13 6 -0.000000197 0.000000317 0.000001012 14 6 -0.000000368 0.000000455 -0.000001320 15 6 0.000000435 -0.000000598 -0.000000928 16 6 0.000000190 -0.000000414 0.000001515 17 6 -0.000000842 0.000001105 0.000001492 18 6 0.000000383 -0.000000792 -0.000001910 19 6 0.000000164 -0.000000173 0.000001904 20 6 -0.000001021 0.000001319 0.000002042 21 6 0.000000714 -0.000000894 0.000003195 22 6 0.000001201 -0.000001507 -0.000001844 23 6 -0.000000476 0.000000742 0.000002099 24 6 0.000000324 -0.000000293 -0.000002169 25 6 -0.000000380 0.000000225 0.000003916 26 6 0.000000678 -0.000000764 -0.000002807 27 6 -0.000000397 0.000000644 -0.000002028 28 6 0.000000250 -0.000000437 -0.000002999 29 6 -0.000000688 0.000000961 -0.000002186 30 6 -0.000000295 0.000000527 -0.000002905 31 6 -0.000000597 0.000000918 -0.000003119 32 1 0.000000555 -0.000000740 -0.000000585 33 1 0.000000545 -0.000000775 0.000000902 34 1 0.000000908 -0.000001376 0.000001074 35 1 -0.000000738 0.000001084 -0.000001306 36 1 -0.000000577 0.000000839 -0.000000885 37 1 -0.000000224 0.000000367 -0.000002079 38 1 -0.000000596 0.000000843 0.000001320 39 1 -0.000001133 0.000001611 0.000001365 40 1 0.000000447 -0.000000687 0.000002008 41 1 -0.000001474 0.000002002 0.000002267 42 1 0.000001009 -0.000001476 0.000003085 43 1 0.000001571 -0.000002092 -0.000002230 44 1 -0.000000560 0.000000697 0.000004226 45 1 0.000001054 -0.000001454 -0.000003043 46 1 -0.000000629 0.000000947 -0.000001434 47 1 0.000000596 -0.000000752 -0.000003585 48 1 -0.000001153 0.000001669 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001465 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 0.000000035 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= 6.18D-11 DEPred=-1.24D-11 R=-4.99D+00 Trust test=-4.99D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.52044098D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 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3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16879 D37 -2.95659 -0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23625 D40 -0.84484 -0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96721 D47 1.20571 0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 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0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.639494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632833 2.627168 2 9 0 -3.562654 -1.018491 1.751313 3 9 0 -6.953600 -0.906288 -1.480969 4 8 0 -0.769912 0.275777 -1.203431 5 7 0 -2.139023 1.986197 0.764115 6 7 0 1.556386 -1.068334 0.257608 7 7 0 -1.855437 2.696731 -0.349207 8 7 0 -3.726623 3.486172 0.631561 9 7 0 8.613788 0.927619 -1.746013 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873045 -1.582441 0.305175 12 6 0 -1.382052 0.793752 1.068238 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802268 -2.536163 -0.888737 15 6 0 0.489370 -1.405818 0.914326 16 6 0 -3.934345 -0.803630 0.467660 17 6 0 -3.417779 -0.208029 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974162 0.158695 20 6 0 -4.752323 -0.367966 -2.134242 21 6 0 -3.261169 2.458895 1.325359 22 6 0 2.411946 -1.233521 2.402314 23 6 0 -5.660326 -0.748643 -1.156125 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836311 3.584685 -0.383287 26 6 0 5.139639 -0.644989 1.221757 27 6 0 3.983036 -0.109361 -0.833001 28 6 0 6.342566 -0.258814 0.652480 29 6 0 5.180576 0.277973 -1.414133 30 6 0 6.367990 0.206202 -0.671363 31 6 0 7.605731 0.603632 -1.263653 32 1 0 -1.530984 -2.008820 1.069284 33 1 0 -0.331574 1.063807 1.198860 34 1 0 -1.765722 0.383486 2.000948 35 1 0 -0.133832 -2.135182 -1.652072 36 1 0 -1.794026 -2.674815 -1.327214 37 1 0 -0.424429 -3.511171 -0.570246 38 1 0 -0.985531 1.225411 -1.277892 39 1 0 -2.686382 0.083480 -2.517743 40 1 0 -5.988707 -1.269847 0.918434 41 1 0 -5.088753 -0.202510 -3.151990 42 1 0 -3.687293 2.036031 2.224062 43 1 0 3.095248 -1.209162 3.239871 44 1 0 -2.900751 4.328122 -1.165704 45 1 0 5.137255 -1.017317 2.241170 46 1 0 3.057602 -0.056064 -1.396329 47 1 0 7.264180 -0.319528 1.222271 48 1 0 5.204250 0.637708 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266738 6.301770 0.000000 5 N 4.998357 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821074 7 N 5.869775 4.596699 6.344595 2.787307 1.350838 8 N 7.094596 4.644643 5.845499 4.734551 2.188142 9 N 9.345220 12.817347 15.677278 9.421949 11.092533 10 C 3.815777 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593746 2.916478 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110100 6.391097 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255230 9.944617 4.298682 5.638699 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884033 3.516325 5.730094 4.167391 1.340764 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623854 11.078869 5.079830 6.603929 25 C 7.016572 5.125750 6.190785 3.986416 2.087559 26 C 4.702747 8.726388 12.394331 6.453847 7.753161 27 C 4.966850 8.027617 10.984760 4.782893 6.664965 28 C 6.077123 9.994895 13.481797 7.370043 8.774389 29 C 6.285555 9.388554 12.192012 5.954217 7.825556 30 C 6.759502 10.294995 13.392455 7.158043 8.808987 31 C 8.184046 11.681358 14.639030 8.382274 10.049058 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241537 3.883432 7.410397 2.565957 2.075255 34 H 3.293395 2.292776 6.379760 3.357273 2.058590 35 H 4.400743 4.958512 6.931716 2.533495 5.181169 36 H 4.822396 3.917752 5.456421 3.125721 5.120324 37 H 3.893447 4.631581 7.088364 3.855030 5.911126 38 H 5.145142 4.566480 6.340601 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331791 3.832822 40 H 6.972941 2.577324 2.611575 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780845 3.093401 5.749196 4.832941 2.128631 43 H 2.449393 6.824941 11.106638 6.073503 6.613417 44 H 7.958247 6.126448 6.627520 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959309 8.009183 46 H 4.893371 7.393355 10.047597 3.846712 5.986925 47 H 6.780742 10.862264 14.484373 8.413385 9.692601 48 H 7.109459 9.856503 12.292797 6.111087 8.123709 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709132 12.825163 0.000000 10 C 3.191221 2.945104 4.383111 10.308134 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571961 2.419622 3.596780 10.385314 1.549793 13 C 4.631441 3.311420 4.125876 11.733494 1.531781 14 C 3.005308 5.365019 6.865251 10.069499 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501120 4.152307 4.297954 12.858975 2.570163 17 C 5.440811 3.592124 4.418190 12.085073 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744898 14.146688 3.860733 20 C 6.783160 4.579374 4.853463 13.434366 3.840038 21 C 6.065498 2.199277 1.324123 12.360936 3.507297 22 C 2.314959 6.420927 7.943117 7.768011 4.753078 23 C 7.360827 5.196046 4.986851 14.384302 4.326838 24 C 2.448989 6.709368 8.678389 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833080 4.039381 26 C 3.734771 7.909874 9.799256 4.832232 6.781737 27 C 2.828018 6.495843 8.632013 4.832472 5.530516 28 C 4.870192 8.771880 10.743087 3.509821 7.876740 29 C 4.212127 7.515979 9.685846 3.509862 6.824101 30 C 5.063493 8.598329 10.693784 2.592089 7.897764 31 C 6.457886 9.732984 11.845806 1.163537 9.213998 32 H 3.327940 4.925402 5.933579 10.930003 2.141519 33 H 2.999395 2.717556 4.209042 9.418616 2.165580 34 H 4.022862 3.298845 3.917526 11.048531 2.202771 35 H 2.764395 5.292330 7.051435 9.268788 2.819096 36 H 4.039518 5.460199 6.747554 11.021594 2.763156 37 H 3.252141 6.374534 7.830174 10.137784 3.497060 38 H 3.752381 1.945244 4.033687 9.615339 1.929747 39 H 5.199069 3.496012 4.751687 11.357904 2.709196 40 H 7.576657 5.867245 5.274375 15.005366 4.724257 41 H 7.518835 5.168706 5.456833 13.820767 4.711593 42 H 6.403139 3.227062 2.154185 12.973306 3.908272 43 H 3.358842 7.255808 8.682590 7.738162 5.766177 44 H 7.142382 2.102566 2.149676 12.020182 4.873406 45 H 4.093867 8.330783 10.071772 5.636195 7.082072 46 H 2.452315 5.728202 7.917417 5.653416 4.738577 47 H 5.836969 9.733179 11.646031 3.491064 8.862114 48 H 4.845923 7.644683 9.863849 3.491078 7.148788 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401064 22 C 3.912916 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527727 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153968 6.680269 8.288282 6.583084 4.722116 27 C 5.200667 5.763202 6.971316 5.365781 4.115781 28 C 7.344227 7.807078 9.382638 7.655738 5.970267 29 C 6.562278 7.035359 8.236755 6.632482 5.501299 30 C 7.522331 7.964582 9.362871 7.679871 6.298507 31 C 8.895493 9.287309 10.656643 8.982946 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745978 3.881369 2.131164 3.614703 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623912 5.704603 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711562 6.238417 5.568326 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183227 6.978360 45 H 6.339649 6.867103 8.570008 6.883396 4.849152 46 H 4.546969 5.148476 6.111426 4.615965 3.709013 47 H 8.285557 8.718971 10.374759 8.627712 6.868254 48 H 7.027571 7.462999 8.476429 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090437 6.840390 4.147340 4.709939 22 C 6.648542 7.243177 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602945 4.080658 7.279562 5.198223 4.728678 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053487 7.460819 2.478564 9.350563 8.835530 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369781 8.619518 3.758545 10.646592 9.979893 30 C 10.414185 9.856197 4.267153 11.731558 11.230807 31 C 11.753774 11.065042 5.695679 13.054212 12.426722 32 H 2.755100 3.857031 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909148 4.161198 4.713757 4.189095 5.155992 35 H 4.550845 3.809547 4.075211 5.572535 4.968500 36 H 3.362123 2.986569 5.339830 4.148944 3.837234 37 H 4.552750 4.616872 4.323530 5.521847 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348083 4.591109 7.109972 3.980726 5.090020 43 H 7.567350 8.279028 2.219691 8.921955 9.548458 44 H 5.483710 4.605624 7.994931 5.958428 5.140003 45 H 9.245806 9.484219 2.740926 10.618045 10.833726 46 H 7.274657 6.488059 2.666037 8.525530 7.850906 47 H 11.234357 11.094293 4.655296 12.600708 12.476573 48 H 9.697080 8.688946 4.628185 10.915312 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711902 8.835110 0.000000 24 C 7.860294 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229730 8.000322 0.000000 26 C 8.956473 3.029917 11.059128 1.403617 9.169628 27 C 7.983293 3.768199 9.669929 1.403621 7.768636 28 C 10.003521 4.411547 12.148268 2.425143 10.004853 29 C 9.139163 4.951282 10.892459 2.426007 8.733125 30 C 10.088718 5.212540 12.075889 2.799650 9.808990 31 C 11.324068 6.617390 13.335235 4.228202 10.894860 32 H 4.797873 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775304 6.101355 4.631377 3.889952 34 H 2.645771 4.497635 5.139724 5.981848 4.132603 35 H 6.304829 4.871553 5.719317 4.864152 6.452138 36 H 5.961848 5.803181 4.322926 6.375288 6.415505 37 H 6.876198 4.697747 5.948901 5.370393 7.496886 38 H 3.671093 5.579705 5.075965 5.536582 3.129198 39 H 4.554384 7.206553 3.375023 7.310002 4.103269 40 H 4.637733 8.530779 2.164090 9.965469 5.932837 41 H 5.519945 9.390089 2.146725 9.746126 5.204043 42 H 1.080769 6.922606 4.803429 8.247875 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443437 44 H 3.135173 8.478642 5.778312 8.578899 1.081216 45 H 9.135441 2.738616 11.322612 2.164558 9.573084 46 H 7.325263 4.029015 8.748693 2.148149 7.001394 47 H 10.886379 5.076619 13.148527 3.409852 10.947174 48 H 9.441492 5.892844 11.027411 3.411071 8.806618 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731900 4.911277 6.825834 6.150534 7.008379 34 H 7.024879 6.428249 8.244711 7.741122 8.563291 35 H 6.187817 4.660840 7.125690 5.841478 6.979797 36 H 7.661147 6.340367 8.715526 7.574404 8.680375 37 H 6.510387 5.573787 7.606912 6.818053 7.743775 38 H 6.874907 5.163933 7.722064 6.239958 7.448552 39 H 8.704087 6.881619 9.575457 7.946371 9.241527 40 H 11.150002 10.190678 12.375509 11.514751 12.545682 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279398 8.531254 10.408375 9.745067 10.622640 43 H 2.927561 4.311150 4.259440 5.312241 5.292621 44 H 9.750880 8.196857 10.477818 9.042857 10.155991 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323254 3.300971 0.000000 34 H 9.926239 2.578027 1.778472 0.000000 35 H 8.219052 3.061663 4.289574 4.727716 0.000000 36 H 9.955285 2.501189 4.743112 4.520030 1.775664 37 H 9.049635 2.483864 4.905994 4.855765 1.774300 38 H 8.613745 4.033237 2.566725 3.473949 3.486974 39 H 10.381276 4.310386 4.507694 4.621275 3.491039 40 H 13.895330 4.521076 6.125988 4.662504 6.452586 41 H 12.859456 5.808582 6.569947 6.159439 5.525958 42 H 11.905811 4.726944 3.641031 2.544233 6.711968 43 H 6.626644 5.172323 4.590775 5.263125 5.934271 44 H 11.147537 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842646 5.943532 7.047769 6.647655 46 H 4.597639 5.563059 4.413121 5.916008 3.817511 47 H 2.673705 8.957233 7.720728 9.090638 8.141808 48 H 2.673387 8.041608 6.637209 8.267287 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133984 4.672333 2.394604 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195813 7.016116 4.496699 5.224844 4.234383 43 H 6.849190 5.674889 6.556682 8.261252 9.376086 44 H 7.091689 8.242648 3.647940 4.459927 6.724311 45 H 7.970152 6.712354 7.409597 9.223248 11.207160 46 H 5.513704 4.974406 4.243010 5.854092 9.416321 47 H 9.700431 8.515540 8.757590 10.637848 13.290389 48 H 7.821905 7.237621 6.324894 7.910476 11.840003 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409188 4.166874 9.274837 0.000000 45 H 11.589708 9.337873 2.281227 10.236701 0.000000 46 H 8.334680 7.935849 4.777593 7.401097 4.298879 47 H 13.105068 11.246645 4.716159 11.429300 2.459447 48 H 10.351903 10.136481 6.332084 8.996029 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699431979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156846831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001339 -0.000001657 -0.000001211 2 9 0.000000879 -0.000001221 0.000001095 3 9 -0.000000724 0.000000888 0.000002658 4 8 -0.000000462 0.000000791 0.000000677 5 7 0.000000082 -0.000000431 0.000002649 6 7 0.000000125 -0.000000179 -0.000001445 7 7 -0.000000074 0.000000208 0.000002688 8 7 0.000000297 -0.000000684 0.000004302 9 7 -0.000000923 0.000001189 -0.000003341 10 6 -0.000000235 0.000000093 0.000000479 11 6 0.000000098 -0.000000342 -0.000000696 12 6 0.000000507 -0.000000817 0.000001198 13 6 -0.000000335 0.000000181 0.000001275 14 6 -0.000000401 0.000000670 -0.000001227 15 6 0.000000526 -0.000000625 -0.000001306 16 6 0.000000338 -0.000000261 0.000000974 17 6 -0.000000662 0.000001106 0.000001682 18 6 0.000000581 -0.000000623 -0.000001830 19 6 0.000000105 -0.000000188 0.000001877 20 6 -0.000000925 0.000001377 0.000001927 21 6 0.000000599 -0.000000963 0.000003055 22 6 0.000001070 -0.000001624 -0.000001933 23 6 -0.000000573 0.000000597 0.000002380 24 6 0.000000221 -0.000000282 -0.000002206 25 6 -0.000000189 0.000000353 0.000003437 26 6 0.000000463 -0.000000761 -0.000002790 27 6 -0.000000411 0.000000491 -0.000001776 28 6 0.000000344 -0.000000358 -0.000003072 29 6 -0.000000749 0.000000981 -0.000002329 30 6 -0.000000443 0.000000433 -0.000002695 31 6 -0.000000184 0.000001015 -0.000003348 32 1 0.000000535 -0.000000737 -0.000000561 33 1 0.000000602 -0.000000833 0.000000873 34 1 0.000000998 -0.000001305 0.000001111 35 1 -0.000000752 0.000001054 -0.000001308 36 1 -0.000000564 0.000000840 -0.000000881 37 1 -0.000000205 0.000000339 -0.000002087 38 1 -0.000000601 0.000000793 0.000001267 39 1 -0.000001231 0.000001618 0.000001313 40 1 0.000000455 -0.000000686 0.000001981 41 1 -0.000001478 0.000002011 0.000002259 42 1 0.000001100 -0.000001514 0.000002998 43 1 0.000001498 -0.000002131 -0.000002226 44 1 -0.000000597 0.000000756 0.000004226 45 1 0.000001096 -0.000001395 -0.000003072 46 1 -0.000000652 0.000000919 -0.000001455 47 1 0.000000619 -0.000000715 -0.000003584 48 1 -0.000001110 0.000001626 -0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004302 RMS 0.000001465 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 0.000000064 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= -7.64D-11 DEPred=-1.64D-11 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.28977687D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00001 0.00001 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.490090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632760 2.627176 2 9 0 -3.562667 -1.018531 1.751290 3 9 0 -6.953576 -0.906314 -1.481030 4 8 0 -0.769906 0.275836 -1.203390 5 7 0 -2.139072 1.986197 0.764170 6 7 0 1.556399 -1.068320 0.257606 7 7 0 -1.855478 2.696761 -0.349130 8 7 0 -3.726711 3.486129 0.631608 9 7 0 8.613828 0.927484 -1.746067 10 6 0 -1.497876 -0.216059 -0.101642 11 6 0 -0.873035 -1.582414 0.305174 12 6 0 -1.382084 0.793759 1.068280 13 6 0 -2.971752 -0.418639 -0.466336 14 6 0 -0.802248 -2.536116 -0.888753 15 6 0 0.489379 -1.405785 0.914327 16 6 0 -3.934346 -0.803650 0.467638 17 6 0 -3.417762 -0.207993 -1.772170 18 6 0 2.655997 -0.964083 1.077920 19 6 0 -5.274479 -0.974197 0.158653 20 6 0 -4.752299 -0.367943 -2.134264 21 6 0 -3.261246 2.458850 1.325396 22 6 0 2.411949 -1.233459 2.402319 23 6 0 -5.660308 -0.748656 -1.156167 24 6 0 3.943152 -0.572106 0.491539 25 6 0 -2.836376 3.584689 -0.383216 26 6 0 5.139643 -0.644907 1.221777 27 6 0 3.983070 -0.109470 -0.833047 28 6 0 6.342576 -0.258767 0.652488 29 6 0 5.180616 0.277829 -1.414191 30 6 0 6.368018 0.206136 -0.671395 31 6 0 7.605766 0.603528 -1.263698 32 1 0 -1.530969 -2.008811 1.069278 33 1 0 -0.331612 1.063828 1.198916 34 1 0 -1.765755 0.383470 2.000979 35 1 0 -0.133823 -2.135113 -1.652085 36 1 0 -1.794007 -2.674777 -1.327226 37 1 0 -0.424393 -3.511123 -0.570278 38 1 0 -0.985538 1.225468 -1.277837 39 1 0 -2.686361 0.083543 -2.517732 40 1 0 -5.988706 -1.269909 0.918377 41 1 0 -5.088720 -0.202470 -3.152012 42 1 0 -3.687380 2.035954 2.224079 43 1 0 3.095248 -1.209089 3.239878 44 1 0 -2.900817 4.328141 -1.165618 45 1 0 5.137247 -1.017144 2.241223 46 1 0 3.057646 -0.056233 -1.396395 47 1 0 7.264180 -0.319419 1.222301 48 1 0 5.204304 0.637477 -2.437935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771164 4.686017 0.000000 4 O 4.545584 4.266736 6.301772 0.000000 5 N 4.998315 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332767 8.687276 3.058260 4.821119 7 N 5.869727 4.596700 6.344600 2.787311 1.350838 8 N 7.094557 4.644627 5.845464 4.734542 2.188142 9 N 9.345225 12.817391 15.677280 9.421974 11.092656 10 C 3.815754 2.888023 5.669552 1.409166 2.451672 11 C 2.840276 3.105372 6.373430 2.395725 3.814251 12 C 3.593706 2.916478 6.358518 2.409043 1.444791 13 C 4.998390 2.372112 4.137916 2.423566 2.826789 14 C 3.952758 4.110085 6.391078 2.829685 4.997056 15 C 1.749179 4.155665 7.834844 2.983014 4.293814 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233265 3.618389 3.615853 2.751135 3.589225 18 C 2.536732 6.255252 9.944619 4.298673 5.638730 19 C 6.554763 2.338538 2.347879 4.869181 4.354465 20 C 7.394405 4.115340 2.358427 4.140101 4.557615 21 C 5.883997 3.516307 5.730066 4.167383 1.340765 22 C 1.712524 6.013823 10.143988 5.040170 5.810466 23 C 7.505985 3.595308 1.342733 4.996784 4.854505 24 C 3.975731 7.623882 11.078871 5.079833 6.603990 25 C 7.016527 5.125743 6.190770 3.986413 2.087559 26 C 4.702747 8.726407 12.394331 6.453834 7.753181 27 C 4.966853 8.027661 10.984765 4.782928 6.665099 28 C 6.077124 9.994921 13.481797 7.370039 8.774433 29 C 6.285558 9.388600 12.192016 5.954255 7.825702 30 C 6.759505 10.295033 13.392457 7.158060 8.809088 31 C 8.184051 11.681400 14.639033 8.382297 10.049173 32 H 2.797429 2.360846 6.092966 3.311170 4.052526 33 H 3.241486 3.883433 7.410397 2.565951 2.075254 34 H 3.293362 2.292780 6.379766 3.357272 2.058591 35 H 4.400763 4.958497 6.931683 2.533497 5.181169 36 H 4.822411 3.917726 5.456397 3.125738 5.120321 37 H 3.893482 4.631572 7.088352 3.855032 5.911125 38 H 5.145100 4.566479 6.340603 0.976647 2.465591 39 H 6.426985 4.495224 4.501521 2.331796 3.832819 40 H 6.972951 2.577325 2.611576 5.841840 5.044372 41 H 8.347110 5.199728 2.601012 4.762149 5.369094 42 H 5.780817 3.093374 5.749157 4.832930 2.128630 43 H 2.449391 6.824956 11.106642 6.073471 6.613402 44 H 7.958201 6.126443 6.627507 4.578579 3.128745 45 H 4.435290 8.713698 12.651302 6.959282 8.009155 46 H 4.893375 7.393408 10.047604 3.846774 5.987106 47 H 6.780743 10.862283 14.484372 8.413373 9.692621 48 H 7.109463 9.856558 12.292802 6.111143 8.123896 6 7 8 9 10 6 N 0.000000 7 N 5.117115 0.000000 8 N 6.985280 2.255318 0.000000 9 N 7.602976 10.709255 12.825322 0.000000 10 C 3.191238 2.945106 4.383099 10.308171 0.000000 11 C 2.483687 4.438992 5.825818 10.025355 1.556551 12 C 3.572004 2.419622 3.596778 10.385407 1.549793 13 C 4.631450 3.311423 4.125852 11.733517 1.531780 14 C 3.005292 5.365025 6.865232 10.069459 2.546783 15 C 1.297573 4.891376 6.464222 8.861631 2.529194 16 C 5.501131 4.152310 4.297930 12.859004 2.570161 17 C 5.440811 3.592126 4.418159 12.085079 2.544934 18 C 1.375826 5.982613 7.793750 6.859204 4.382416 19 C 6.832243 5.042157 4.744869 14.146710 3.860732 20 C 6.783158 4.579376 4.853427 13.434365 3.840037 21 C 6.065542 2.199277 1.324123 12.361082 3.507285 22 C 2.314959 6.420907 7.943115 7.768017 4.753068 23 C 7.360829 5.196050 4.986817 14.384311 4.326838 24 C 2.448988 6.709420 8.678460 5.391741 5.484835 25 C 6.430988 1.323532 1.353617 11.833227 4.039375 26 C 3.734775 7.909881 9.799285 4.832232 6.781741 27 C 2.828012 6.495980 8.632165 4.832473 5.530559 28 C 4.870195 8.771914 10.743147 3.509821 7.876752 29 C 4.212122 7.516130 9.686018 3.509863 6.824146 30 C 5.063492 8.598427 10.693910 2.592090 7.897794 31 C 6.457885 9.733098 11.845953 1.163537 9.214032 32 H 3.327938 4.925403 5.933565 10.930000 2.141520 33 H 2.999451 2.717551 4.209047 9.418726 2.165580 34 H 4.022903 3.298845 3.917527 11.048622 2.202773 35 H 2.764383 5.292334 7.051415 9.268750 2.819092 36 H 4.039507 5.460208 6.747529 11.021558 2.763158 37 H 3.252109 6.374538 7.830158 10.137709 3.497060 38 H 3.752398 1.945249 4.033683 9.615397 1.929747 39 H 5.199067 3.496013 4.751659 11.357904 2.709198 40 H 7.576666 5.867249 5.274349 15.005392 4.724256 41 H 7.518829 5.168708 5.456796 13.820756 4.711592 42 H 6.403183 3.227062 2.154185 12.973453 3.908257 43 H 3.358842 7.255779 8.682584 7.738173 5.766164 44 H 7.142418 2.102567 2.149676 12.020335 4.873402 45 H 4.093877 8.330740 10.071746 5.636193 7.082063 46 H 2.452301 5.728397 7.917614 5.653418 4.738640 47 H 5.836973 9.733186 11.646064 3.491064 8.862118 48 H 4.845915 7.644886 9.864073 3.491080 7.148846 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060865 0.000000 15 C 1.502810 2.892070 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395395 3.827698 4.486808 17 C 3.560903 3.635333 1.395886 3.611301 4.890575 18 C 3.665179 4.404112 5.861212 4.277680 2.217227 19 C 4.445684 4.370793 2.449858 4.851546 5.829183 20 C 4.740726 4.792097 2.440266 4.674951 6.151927 21 C 4.803771 2.523864 3.402066 5.991561 5.401071 22 C 3.912915 4.503772 6.154459 4.781123 2.437231 23 C 5.074314 5.062649 2.795194 5.183365 6.522072 24 C 4.924541 5.527779 6.982619 5.318022 3.578032 25 C 5.570237 3.465703 4.006478 6.469737 6.135885 26 C 6.153973 6.680288 8.288285 6.583091 4.722120 27 C 5.200660 5.763310 6.971343 5.365723 4.115777 28 C 7.344230 7.807116 9.382645 7.655733 5.970270 29 C 6.562271 7.035472 8.236783 6.632423 5.501295 30 C 7.522329 7.964662 9.362889 7.679837 6.298507 31 C 8.895491 9.287397 10.656665 8.982909 7.708702 32 H 1.094781 2.806522 2.638677 2.154755 2.114109 33 H 2.845086 1.092472 3.455592 4.188014 2.618016 34 H 2.745433 1.088792 2.861022 4.219345 3.076991 35 H 2.163972 4.187700 3.522234 1.090996 2.739848 36 H 2.169373 4.235431 2.686704 1.093193 3.442202 37 H 2.165090 4.704684 4.007905 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786092 3.728868 39 H 3.745981 3.881370 2.131165 3.614702 4.907388 40 H 5.161760 5.049967 3.426967 5.636341 6.479511 41 H 5.623912 5.704603 3.426534 5.379785 7.007016 42 H 4.969439 2.862396 3.711533 6.238392 5.568333 43 H 4.949659 5.364116 7.153274 5.830700 3.498204 44 H 6.419486 4.448450 4.798536 7.183222 6.978360 45 H 6.339661 6.867084 8.570003 6.883431 4.849162 46 H 4.546957 5.148622 6.111464 4.615875 3.709005 47 H 8.285562 8.718989 10.374760 8.627720 6.868258 48 H 7.027560 7.463140 8.476466 6.967806 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620484 6.751684 0.000000 19 C 1.385826 2.786134 7.983584 0.000000 20 C 2.762024 1.392008 8.096688 2.428515 0.000000 21 C 3.439872 4.090411 6.840430 4.147314 4.709910 22 C 6.648548 7.243167 1.373374 8.011394 8.523858 23 C 2.370382 2.387633 8.613855 1.388699 1.387839 24 C 7.880936 7.709734 1.467738 9.232400 9.085559 25 C 4.602935 4.080642 7.279588 5.198212 4.728661 26 C 9.106658 9.076552 2.508200 10.473424 10.449413 27 C 8.053518 7.460829 2.478564 9.350585 8.835533 28 C 10.293017 10.057123 3.777476 11.649535 11.440024 29 C 9.369814 8.619528 3.758545 10.646615 9.979896 30 C 10.414210 9.856200 4.267155 11.731577 11.230805 31 C 11.753802 11.065047 5.695681 13.054233 12.426721 32 H 2.755105 3.857040 4.315346 3.989177 4.830331 33 H 4.123341 4.468691 3.612876 5.446800 5.718613 34 H 2.909154 4.161202 4.713792 4.189101 5.155996 35 H 4.550823 3.809523 4.075210 5.572507 4.968471 36 H 3.362098 2.986567 5.339825 4.148915 3.837224 37 H 4.552741 4.616868 4.323514 5.521835 5.572827 38 H 3.982395 2.866162 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524341 3.870427 2.149183 40 H 2.154288 3.869944 8.651582 1.083857 3.414801 41 H 3.846539 2.167048 8.857371 3.404493 1.084607 42 H 3.348049 4.591078 7.110017 3.980689 5.089983 43 H 7.567357 8.279016 2.219692 8.921964 9.548451 44 H 5.483702 4.605610 7.994954 5.958419 5.139987 45 H 9.245809 9.484209 2.740929 10.618050 10.833719 46 H 7.274696 6.488077 2.666036 8.525558 7.850914 47 H 11.234366 11.094285 4.655297 12.600716 12.476564 48 H 9.697119 8.688963 4.628185 10.915340 10.011844 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711873 8.835112 0.000000 24 C 7.860366 2.536346 9.745386 0.000000 25 C 2.089828 7.649750 5.229715 8.000383 0.000000 26 C 8.956505 3.029916 11.059129 1.403617 9.169644 27 C 7.983437 3.768204 9.669939 1.403621 7.768784 28 C 10.003581 4.411548 12.148269 2.425144 10.004898 29 C 9.139323 4.951288 10.892469 2.426008 8.733292 30 C 10.088836 5.212545 12.075896 2.799652 9.809104 31 C 11.324203 6.617396 13.335242 4.228204 10.894994 32 H 4.797859 4.233766 4.857164 5.688928 5.924615 33 H 3.247282 3.775293 6.101354 4.631443 3.889952 34 H 2.645771 4.497638 5.139730 5.981902 4.132604 35 H 6.304813 4.871563 5.719287 4.864138 6.452128 36 H 5.961822 5.803186 4.322903 6.375274 6.415497 37 H 6.876183 4.697757 5.948891 5.370356 7.496879 38 H 3.671089 5.579677 5.075967 5.536600 3.129196 39 H 4.554362 7.206537 3.375023 7.309995 4.103253 40 H 4.637709 8.530793 2.164090 9.965486 5.932828 41 H 5.519916 9.390079 2.146726 9.746117 5.204024 42 H 1.080769 6.922619 4.803391 8.247950 3.149725 43 H 7.584460 1.081201 9.808006 2.945854 8.443416 44 H 3.135173 8.478624 5.778300 8.578957 1.081216 45 H 9.135423 2.738611 11.322612 2.164559 9.573046 46 H 7.325447 4.029022 8.748707 2.148149 7.001595 47 H 10.886414 5.076618 13.148527 3.409852 10.947190 48 H 9.441694 5.892851 11.027424 3.411072 8.806841 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451547 1.428553 32 H 6.810327 6.134408 8.076452 7.512769 8.386293 33 H 5.731922 4.911413 6.825878 6.150673 7.008476 34 H 7.024902 6.428350 8.244751 7.741228 8.563369 35 H 6.187830 4.660779 7.125691 5.841416 6.979766 36 H 7.661155 6.340318 8.715524 7.574352 8.680346 37 H 6.510388 5.573690 7.606894 6.817952 7.743712 38 H 6.874898 5.164007 7.722070 6.240037 7.448597 39 H 8.704075 6.881623 9.575447 7.946375 9.241524 40 H 11.150015 10.190703 12.375525 11.514778 12.545705 41 H 11.133068 9.363954 12.047901 10.426407 11.729333 42 H 9.279438 8.531393 10.408441 9.745222 10.622760 43 H 2.927557 4.311161 4.259442 5.312254 5.292631 44 H 9.750891 8.197006 10.477860 9.043029 10.156106 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323359 3.300966 0.000000 34 H 9.926326 2.578022 1.778471 0.000000 35 H 8.219017 3.061663 4.289587 4.727720 0.000000 36 H 9.955252 2.501186 4.743118 4.520025 1.775663 37 H 9.049565 2.483867 4.906000 4.855766 1.774300 38 H 8.613798 4.033237 2.566720 3.473950 3.486974 39 H 10.381275 4.310397 4.507691 4.621279 3.491022 40 H 13.895355 4.521081 6.125990 4.662510 6.452558 41 H 12.859445 5.808593 6.569945 6.159443 5.525929 42 H 11.905947 4.726923 3.641039 2.544233 6.711946 43 H 6.626655 5.172324 4.590756 5.263123 5.934283 44 H 11.147675 6.857711 4.779914 5.184220 7.047451 45 H 4.583081 6.842657 5.943506 7.047757 6.647697 46 H 4.597640 5.563047 4.413303 5.916138 3.817407 47 H 2.673705 8.957238 7.720749 9.090661 8.141823 48 H 2.673389 8.041596 6.637380 8.267417 6.066334 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983463 4.821910 0.000000 39 H 3.133997 4.672334 2.394605 0.000000 40 H 4.961038 6.180673 6.006825 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501088 4.303193 42 H 6.195775 7.016095 4.496693 5.224818 4.234346 43 H 6.849196 5.674903 6.556648 8.261234 9.376102 44 H 7.091686 8.242643 3.647940 4.459912 6.724303 45 H 7.970185 6.712399 7.409561 9.223232 11.207169 46 H 5.513628 4.974267 4.243130 5.854105 9.416351 47 H 9.700441 8.515543 8.757581 10.637833 13.290402 48 H 7.821831 7.237489 6.325006 7.910487 11.840034 41 42 43 44 45 41 H 0.000000 42 H 5.989712 0.000000 43 H 10.432970 7.587239 0.000000 44 H 5.409170 4.166875 9.274811 0.000000 45 H 11.589697 9.337866 2.281210 10.236656 0.000000 46 H 8.334677 7.936022 4.777607 7.401302 4.298879 47 H 13.105054 11.246689 4.716156 11.429311 2.459444 48 H 10.351896 10.136673 6.332099 8.996265 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628028 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1692278099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1149692067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 5 cycles NFock= 5 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 0.000001165 -0.000001850 -0.000001695 2 9 0.000000771 -0.000001192 0.000000970 3 9 -0.000000657 0.000000863 0.000002723 4 8 -0.000000722 0.000000709 0.000000361 5 7 0.000000388 -0.000000776 0.000002235 6 7 0.000000269 -0.000000152 -0.000001409 7 7 -0.000000097 0.000000101 0.000002507 8 7 0.000000264 -0.000000365 0.000003836 9 7 -0.000000745 0.000001253 -0.000003457 10 6 0.000000202 -0.000000126 0.000000802 11 6 0.000000142 0.000000011 -0.000000523 12 6 0.000000530 -0.000000570 0.000001157 13 6 -0.000000100 0.000000376 0.000000906 14 6 -0.000000340 0.000000365 -0.000001355 15 6 0.000000380 -0.000000579 -0.000000778 16 6 0.000000098 -0.000000476 0.000001691 17 6 -0.000000917 0.000001112 0.000001411 18 6 0.000000260 -0.000000817 -0.000001938 19 6 0.000000201 -0.000000173 0.000001943 20 6 -0.000001064 0.000001291 0.000002079 21 6 0.000000779 -0.000000820 0.000003203 22 6 0.000001267 -0.000001504 -0.000001768 23 6 -0.000000462 0.000000807 0.000001956 24 6 0.000000421 -0.000000297 -0.000002154 25 6 -0.000000464 0.000000218 0.000004172 26 6 0.000000797 -0.000000750 -0.000002826 27 6 -0.000000361 0.000000726 -0.000002169 28 6 0.000000240 -0.000000412 -0.000003115 29 6 -0.000000497 0.000000942 -0.000002059 30 6 -0.000000199 0.000000572 -0.000003019 31 6 -0.000001038 0.000000801 -0.000002902 32 1 0.000000569 -0.000000739 -0.000000592 33 1 0.000000512 -0.000000755 0.000000910 34 1 0.000000872 -0.000001413 0.000001071 35 1 -0.000000728 0.000001098 -0.000001309 36 1 -0.000000586 0.000000840 -0.000000893 37 1 -0.000000237 0.000000385 -0.000002073 38 1 -0.000000599 0.000000866 0.000001339 39 1 -0.000001093 0.000001614 0.000001380 40 1 0.000000441 -0.000000689 0.000002009 41 1 -0.000001474 0.000001996 0.000002281 42 1 0.000000956 -0.000001470 0.000003130 43 1 0.000001618 -0.000002074 -0.000002232 44 1 -0.000000534 0.000000661 0.000004223 45 1 0.000001024 -0.000001469 -0.000003013 46 1 -0.000000635 0.000000948 -0.000001425 47 1 0.000000557 -0.000000749 -0.000003595 48 1 -0.000001176 0.000001665 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001469 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 0.000000073 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= -1.33D-10 DEPred=-4.49D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.02526404D-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: 0.51201 0.48799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.224713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632800 2.627171 2 9 0 -3.562660 -1.018511 1.751302 3 9 0 -6.953589 -0.906299 -1.480998 4 8 0 -0.769909 0.275806 -1.203412 5 7 0 -2.139047 1.986197 0.764142 6 7 0 1.556392 -1.068327 0.257606 7 7 0 -1.855457 2.696745 -0.349169 8 7 0 -3.726664 3.486152 0.631587 9 7 0 8.613807 0.927554 -1.746039 10 6 0 -1.497874 -0.216074 -0.101653 11 6 0 -0.873040 -1.582429 0.305174 12 6 0 -1.382067 0.793755 1.068258 13 6 0 -2.971755 -0.418646 -0.466335 14 6 0 -0.802258 -2.536140 -0.888746 15 6 0 0.489374 -1.405803 0.914326 16 6 0 -3.934346 -0.803640 0.467649 17 6 0 -3.417771 -0.208011 -1.772168 18 6 0 2.655991 -0.964099 1.077920 19 6 0 -5.274482 -0.974179 0.158674 20 6 0 -4.752312 -0.367954 -2.134252 21 6 0 -3.261205 2.458873 1.325379 22 6 0 2.411947 -1.233493 2.402316 23 6 0 -5.660318 -0.748648 -1.156146 24 6 0 3.943143 -0.572106 0.491543 25 6 0 -2.836342 3.584687 -0.383250 26 6 0 5.139640 -0.644944 1.221768 27 6 0 3.983053 -0.109419 -0.833025 28 6 0 6.342570 -0.258785 0.652486 29 6 0 5.180596 0.277898 -1.414163 30 6 0 6.368003 0.206170 -0.671378 31 6 0 7.605748 0.603582 -1.263674 32 1 0 -1.530977 -2.008816 1.069280 33 1 0 -0.331592 1.063816 1.198887 34 1 0 -1.765738 0.383477 2.000962 35 1 0 -0.133827 -2.135149 -1.652079 36 1 0 -1.794017 -2.674797 -1.327222 37 1 0 -0.424412 -3.511148 -0.570263 38 1 0 -0.985535 1.225438 -1.277865 39 1 0 -2.686372 0.083512 -2.517738 40 1 0 -5.988707 -1.269877 0.918406 41 1 0 -5.088738 -0.202489 -3.152000 42 1 0 -3.687333 2.035995 2.224072 43 1 0 3.095248 -1.209129 3.239874 44 1 0 -2.900783 4.328132 -1.165660 45 1 0 5.137249 -1.017223 2.241199 46 1 0 3.057625 -0.056155 -1.396364 47 1 0 7.264178 -0.319465 1.222289 48 1 0 5.204278 0.637587 -2.437892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545603 4.266737 6.301771 0.000000 5 N 4.998336 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821095 7 N 5.869752 4.596699 6.344597 2.787309 1.350838 8 N 7.094577 4.644636 5.845484 4.734547 2.188142 9 N 9.345222 12.817368 15.677279 9.421961 11.092592 10 C 3.815766 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593727 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952748 4.110093 6.391088 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983021 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233271 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255240 9.944618 4.298678 5.638714 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884015 3.516317 5.730082 4.167388 1.340764 22 C 1.712524 6.013815 10.143986 5.040185 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623867 11.078871 5.079832 6.603958 25 C 7.016551 5.125747 6.190778 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453840 7.753167 27 C 4.966852 8.027639 10.984763 4.782911 6.665032 28 C 6.077123 9.994907 13.481797 7.370041 8.774408 29 C 6.285557 9.388577 12.192015 5.954237 7.825629 30 C 6.759503 10.295013 13.392456 7.158052 8.809036 31 C 8.184048 11.681378 14.639032 8.382285 10.049114 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241513 3.883433 7.410397 2.565954 2.075254 34 H 3.293379 2.292778 6.379762 3.357273 2.058590 35 H 4.400752 4.958505 6.931701 2.533496 5.181169 36 H 4.822403 3.917740 5.456411 3.125729 5.120323 37 H 3.893463 4.631577 7.088358 3.855031 5.911126 38 H 5.145122 4.566480 6.340602 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331793 3.832820 40 H 6.972946 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780831 3.093390 5.749179 4.832936 2.128630 43 H 2.449392 6.824948 11.106640 6.073488 6.613410 44 H 7.958225 6.126446 6.627514 4.578580 3.128744 45 H 4.435289 8.713692 12.651301 6.959295 8.009164 46 H 4.893373 7.393382 10.047602 3.846745 5.987018 47 H 6.780742 10.862272 14.484372 8.413379 9.692606 48 H 7.109461 9.856531 12.292801 6.111116 8.123804 6 7 8 9 10 6 N 0.000000 7 N 5.117095 0.000000 8 N 6.985257 2.255318 0.000000 9 N 7.602976 10.709191 12.825239 0.000000 10 C 3.191229 2.945105 4.383106 10.308152 0.000000 11 C 2.483688 4.438990 5.825823 10.025356 1.556551 12 C 3.571981 2.419622 3.596779 10.385359 1.549793 13 C 4.631446 3.311421 4.125865 11.733505 1.531781 14 C 3.005300 5.365022 6.865243 10.069480 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501125 4.152309 4.297944 12.858989 2.570162 17 C 5.440811 3.592124 4.418177 12.085076 2.544934 18 C 1.375826 5.982602 7.793731 6.859203 4.382412 19 C 6.832239 5.042154 4.744885 14.146699 3.860733 20 C 6.783159 4.579374 4.853447 13.434366 3.840038 21 C 6.065519 2.199277 1.324123 12.361005 3.507292 22 C 2.314959 6.420917 7.943115 7.768014 4.753074 23 C 7.360828 5.196047 4.986836 14.384307 4.326838 24 C 2.448988 6.709393 8.678422 5.391740 5.484826 25 C 6.430968 1.323532 1.353616 11.833151 4.039378 26 C 3.734773 7.909875 9.799266 4.832232 6.781738 27 C 2.828015 6.495913 8.632089 4.832472 5.530538 28 C 4.870194 8.771894 10.743112 3.509821 7.876745 29 C 4.212124 7.516055 9.685931 3.509862 6.824123 30 C 5.063493 8.598377 10.693844 2.592089 7.897779 31 C 6.457885 9.733039 11.845876 1.163537 9.214015 32 H 3.327939 4.925402 5.933573 10.930002 2.141519 33 H 2.999422 2.717554 4.209044 9.418669 2.165580 34 H 4.022881 3.298845 3.917526 11.048574 2.202772 35 H 2.764389 5.292332 7.051427 9.268770 2.819094 36 H 4.039512 5.460204 6.747543 11.021576 2.763157 37 H 3.252126 6.374536 7.830167 10.137748 3.497060 38 H 3.752389 1.945247 4.033686 9.615368 1.929747 39 H 5.199069 3.496012 4.751675 11.357904 2.709196 40 H 7.576661 5.867247 5.274363 15.005379 4.724256 41 H 7.518832 5.168707 5.456817 13.820762 4.711593 42 H 6.403160 3.227062 2.154185 12.973376 3.908266 43 H 3.358842 7.255795 8.682586 7.738168 5.766171 44 H 7.142399 2.102567 2.149676 12.020256 4.873404 45 H 4.093873 8.330757 10.071753 5.636194 7.082066 46 H 2.452307 5.728303 7.917518 5.653417 4.738610 47 H 5.836971 9.733178 11.646041 3.491064 8.862115 48 H 4.845918 7.644786 9.863962 3.491079 7.148818 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827706 4.486805 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404096 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851556 5.829181 20 C 4.740727 4.792097 2.440266 4.674959 6.151929 21 C 4.803776 2.523864 3.402078 5.991572 5.401067 22 C 3.912916 4.503775 6.154461 4.781119 2.437231 23 C 5.074314 5.062648 2.795194 5.183375 6.522071 24 C 4.924542 5.527752 6.982614 5.318032 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153971 6.680276 8.288283 6.583089 4.722118 27 C 5.200663 5.763256 6.971330 5.365751 4.115779 28 C 7.344228 7.807094 9.382641 7.655737 5.970268 29 C 6.562275 7.035415 8.236770 6.632452 5.501297 30 C 7.522330 7.964620 9.362880 7.679855 6.298507 31 C 8.895492 9.287351 10.656653 8.982928 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861020 4.219345 3.076984 35 H 2.163972 4.187698 3.522244 1.090996 2.739847 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711550 6.238406 5.568329 43 H 4.949659 5.364122 7.153277 5.830696 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339656 6.867089 8.570005 6.883416 4.849157 46 H 4.546963 5.148551 6.111446 4.615918 3.709009 47 H 8.285560 8.718976 10.374759 8.627718 6.868256 48 H 7.027565 7.463070 8.476448 6.967846 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090426 6.840408 4.147328 4.709926 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880927 7.709735 1.467738 9.232393 9.085561 25 C 4.602941 4.080651 7.279574 5.198218 4.728671 26 C 9.106652 9.076555 2.508200 10.473419 10.449417 27 C 8.053503 7.460825 2.478564 9.350574 8.835532 28 C 10.293009 10.057126 3.777476 11.649529 11.440027 29 C 9.369798 8.619524 3.758545 10.646604 9.979895 30 C 10.414197 9.856199 4.267154 11.731567 11.230807 31 C 11.753787 11.065045 5.695680 13.054222 12.426722 32 H 2.755103 3.857035 4.315346 3.989173 4.830326 33 H 4.123341 4.468693 3.612856 5.446800 5.718614 34 H 2.909151 4.161200 4.713773 4.189098 5.155994 35 H 4.550835 3.809536 4.075210 5.572522 4.968487 36 H 3.362112 2.986568 5.339828 4.148931 3.837230 37 H 4.552746 4.616870 4.323522 5.521842 5.572831 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348068 4.591096 7.109993 3.980710 5.090004 43 H 7.567353 8.279023 2.219692 8.921959 9.548455 44 H 5.483707 4.605618 7.994942 5.958424 5.139996 45 H 9.245806 9.484214 2.740927 10.618046 10.833722 46 H 7.274677 6.488069 2.666037 8.525545 7.850911 47 H 11.234360 11.094289 4.655296 12.600711 12.476568 48 H 9.697100 8.688955 4.628185 10.915326 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711890 8.835111 0.000000 24 C 7.860328 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229723 8.000351 0.000000 26 C 8.956484 3.029916 11.059129 1.403617 9.169632 27 C 7.983365 3.768202 9.669934 1.403621 7.768711 28 C 10.003546 4.411547 12.148268 2.425143 10.004871 29 C 9.139242 4.951285 10.892465 2.426007 8.733209 30 C 10.088774 5.212543 12.075893 2.799651 9.809045 31 C 11.324132 6.617393 13.335239 4.228203 10.894924 32 H 4.797867 4.233765 4.857159 5.688928 5.924618 33 H 3.247278 3.775298 6.101354 4.631408 3.889951 34 H 2.645771 4.497636 5.139727 5.981873 4.132603 35 H 6.304822 4.871557 5.719303 4.864145 6.452134 36 H 5.961837 5.803184 4.322916 6.375282 6.415502 37 H 6.876191 4.697752 5.948897 5.370376 7.496883 38 H 3.671092 5.579692 5.075966 5.536591 3.129198 39 H 4.554374 7.206545 3.375023 7.309999 4.103262 40 H 4.637723 8.530786 2.164090 9.965477 5.932833 41 H 5.519933 9.390084 2.146725 9.746122 5.204034 42 H 1.080769 6.922611 4.803413 8.247910 3.149725 43 H 7.584459 1.081201 9.808005 2.945853 8.443427 44 H 3.135173 8.478633 5.778306 8.578927 1.081216 45 H 9.135426 2.738613 11.322612 2.164559 9.573060 46 H 7.325357 4.029019 8.748701 2.148149 7.001498 47 H 10.886390 5.076618 13.148527 3.409852 10.947177 48 H 9.441594 5.892848 11.027418 3.411071 8.806731 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731908 4.911345 6.825853 6.150603 7.008425 34 H 7.024887 6.428299 8.244728 7.741175 8.563328 35 H 6.187825 4.660809 7.125692 5.841446 6.979781 36 H 7.661152 6.340341 8.715526 7.574377 8.680361 37 H 6.510390 5.573738 7.606906 6.818002 7.743745 38 H 6.874902 5.163971 7.722066 6.239999 7.448574 39 H 8.704081 6.881622 9.575452 7.946374 9.241526 40 H 11.150008 10.190691 12.375516 11.514765 12.545693 41 H 11.133074 9.363958 12.047908 10.426412 11.729340 42 H 9.279413 8.531323 10.408403 9.745144 10.622696 43 H 2.927558 4.311156 4.259440 5.312248 5.292626 44 H 9.750882 8.196933 10.477835 9.042944 10.156046 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323304 3.300968 0.000000 34 H 9.926281 2.578024 1.778472 0.000000 35 H 8.219035 3.061663 4.289580 4.727718 0.000000 36 H 9.955269 2.501188 4.743115 4.520027 1.775663 37 H 9.049601 2.483865 4.905997 4.855765 1.774300 38 H 8.613771 4.033237 2.566723 3.473950 3.486974 39 H 10.381276 4.310391 4.507692 4.621277 3.491032 40 H 13.895342 4.521078 6.125989 4.662507 6.452573 41 H 12.859452 5.808587 6.569946 6.159441 5.525945 42 H 11.905875 4.726934 3.641035 2.544233 6.711958 43 H 6.626649 5.172323 4.590766 5.263124 5.934277 44 H 11.147604 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842652 5.943514 7.047759 6.647678 46 H 4.597639 5.563052 4.413214 5.916074 3.817456 47 H 2.673705 8.957236 7.720735 9.090646 8.141817 48 H 2.673388 8.041602 6.637295 8.267353 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133990 4.672334 2.394604 0.000000 40 H 4.961055 6.180680 6.006824 4.954207 0.000000 41 H 4.505254 6.274434 4.731557 2.501089 4.303193 42 H 6.195796 7.016107 4.496697 5.224833 4.234367 43 H 6.849193 5.674895 6.556666 8.261243 9.376094 44 H 7.091688 8.242646 3.647941 4.459920 6.724307 45 H 7.970171 6.712381 7.409577 9.223240 11.207163 46 H 5.513664 4.974334 4.243072 5.854100 9.416337 47 H 9.700438 8.515545 8.757584 10.637841 13.290395 48 H 7.821867 7.237554 6.324952 7.910482 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432976 7.587231 0.000000 44 H 5.409180 4.166874 9.274824 0.000000 45 H 11.589703 9.337863 2.281217 10.236673 0.000000 46 H 8.334680 7.935938 4.777601 7.401204 4.298879 47 H 13.105061 11.246660 4.716157 11.429300 2.459445 48 H 10.351901 10.136577 6.332092 8.996149 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695481119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152895631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2910 1150. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001232 -0.000001742 -0.000001457 2 9 0.000000858 -0.000001223 0.000001098 3 9 -0.000000615 0.000000885 0.000002712 4 8 -0.000000575 0.000000763 0.000000536 5 7 0.000000385 -0.000000520 0.000002229 6 7 0.000000142 -0.000000188 -0.000001390 7 7 -0.000000205 0.000000263 0.000002692 8 7 0.000000179 -0.000000403 0.000004087 9 7 -0.000000863 0.000001206 -0.000003385 10 6 0.000000047 0.000000036 0.000000633 11 6 0.000000211 -0.000000221 -0.000000603 12 6 0.000000524 -0.000000727 0.000001216 13 6 -0.000000116 0.000000290 0.000001103 14 6 -0.000000368 0.000000550 -0.000001268 15 6 0.000000424 -0.000000599 -0.000001077 16 6 0.000000148 -0.000000388 0.000001391 17 6 -0.000000896 0.000001125 0.000001390 18 6 0.000000577 -0.000000685 -0.000001903 19 6 0.000000040 -0.000000180 0.000001808 20 6 -0.000001010 0.000001320 0.000002071 21 6 0.000000589 -0.000000963 0.000003224 22 6 0.000001147 -0.000001551 -0.000001893 23 6 -0.000000514 0.000000696 0.000002151 24 6 0.000000292 -0.000000286 -0.000002195 25 6 -0.000000095 0.000000085 0.000003695 26 6 0.000000491 -0.000000758 -0.000002828 27 6 -0.000000418 0.000000543 -0.000001839 28 6 0.000000285 -0.000000444 -0.000002908 29 6 -0.000000825 0.000000966 -0.000002308 30 6 -0.000000384 0.000000482 -0.000002810 31 6 -0.000000306 0.000000999 -0.000003271 32 1 0.000000528 -0.000000737 -0.000000572 33 1 0.000000540 -0.000000809 0.000000882 34 1 0.000000933 -0.000001364 0.000001111 35 1 -0.000000746 0.000001072 -0.000001309 36 1 -0.000000590 0.000000837 -0.000000894 37 1 -0.000000224 0.000000363 -0.000002085 38 1 -0.000000604 0.000000819 0.000001312 39 1 -0.000001160 0.000001616 0.000001358 40 1 0.000000468 -0.000000689 0.000002004 41 1 -0.000001457 0.000002004 0.000002294 42 1 0.000001001 -0.000001526 0.000003115 43 1 0.000001555 -0.000002105 -0.000002220 44 1 -0.000000597 0.000000738 0.000004228 45 1 0.000001082 -0.000001416 -0.000003061 46 1 -0.000000622 0.000000935 -0.000001450 47 1 0.000000629 -0.000000722 -0.000003588 48 1 -0.000001115 0.000001650 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000034 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= 1.67D-10 DEPred=-3.22D-11 R=-5.19D+00 Trust test=-5.19D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.35736431D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -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 0.000026 0.000004 NO Predicted change in Energy=-5.686736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632773 2.627175 2 9 0 -3.562665 -1.018529 1.751293 3 9 0 -6.953579 -0.906308 -1.481022 4 8 0 -0.769907 0.275827 -1.203396 5 7 0 -2.139065 1.986196 0.764162 6 7 0 1.556397 -1.068323 0.257606 7 7 0 -1.855472 2.696755 -0.349142 8 7 0 -3.726695 3.486138 0.631602 9 7 0 8.613821 0.927506 -1.746060 10 6 0 -1.497876 -0.216064 -0.101645 11 6 0 -0.873036 -1.582419 0.305175 12 6 0 -1.382080 0.793757 1.068274 13 6 0 -2.971753 -0.418641 -0.466336 14 6 0 -0.802251 -2.536124 -0.888750 15 6 0 0.489378 -1.405790 0.914327 16 6 0 -3.934346 -0.803649 0.467641 17 6 0 -3.417764 -0.207997 -1.772169 18 6 0 2.655996 -0.964089 1.077920 19 6 0 -5.274480 -0.974193 0.158658 20 6 0 -4.752302 -0.367945 -2.134261 21 6 0 -3.261233 2.458859 1.325392 22 6 0 2.411949 -1.233470 2.402318 23 6 0 -5.660311 -0.748653 -1.156162 24 6 0 3.943149 -0.572106 0.491540 25 6 0 -2.836364 3.584689 -0.383226 26 6 0 5.139642 -0.644916 1.221774 27 6 0 3.983065 -0.109457 -0.833041 28 6 0 6.342574 -0.258770 0.652488 29 6 0 5.180610 0.277848 -1.414184 30 6 0 6.368013 0.206146 -0.671390 31 6 0 7.605760 0.603545 -1.263691 32 1 0 -1.530971 -2.008813 1.069279 33 1 0 -0.331607 1.063824 1.198910 34 1 0 -1.765753 0.383471 2.000974 35 1 0 -0.133824 -2.135124 -1.652082 36 1 0 -1.794009 -2.674784 -1.327224 37 1 0 -0.424398 -3.511131 -0.570273 38 1 0 -0.985537 1.225459 -1.277844 39 1 0 -2.686364 0.083536 -2.517733 40 1 0 -5.988707 -1.269902 0.918384 41 1 0 -5.088725 -0.202473 -3.152009 42 1 0 -3.687366 2.035969 2.224078 43 1 0 3.095248 -1.209102 3.239877 44 1 0 -2.900804 4.328139 -1.165631 45 1 0 5.137247 -1.017164 2.241217 46 1 0 3.057639 -0.056213 -1.396387 47 1 0 7.264179 -0.319429 1.222298 48 1 0 5.204296 0.637506 -2.437924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771164 4.686017 0.000000 4 O 4.545590 4.266737 6.301772 0.000000 5 N 4.998322 3.468348 6.048718 2.944697 0.000000 6 N 2.562171 5.332764 8.687276 3.058260 4.821112 7 N 5.869736 4.596702 6.344598 2.787310 1.350838 8 N 7.094565 4.644635 5.845473 4.734544 2.188142 9 N 9.345224 12.817385 15.677279 9.421970 11.092637 10 C 3.815758 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105372 6.373431 2.395725 3.814251 12 C 3.593713 2.916479 6.358517 2.409044 1.444791 13 C 4.998392 2.372113 4.137916 2.423566 2.826789 14 C 3.952755 4.110086 6.391082 2.829685 4.997056 15 C 1.749179 4.155664 7.834845 2.983016 4.293814 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233268 3.618390 3.615853 2.751134 3.589224 18 C 2.536732 6.255249 9.944619 4.298674 5.638726 19 C 6.554763 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557614 21 C 5.884005 3.516316 5.730072 4.167385 1.340765 22 C 1.712524 6.013822 10.143988 5.040174 5.810468 23 C 7.505985 3.595308 1.342733 4.996783 4.854505 24 C 3.975731 7.623878 11.078871 5.079832 6.603980 25 C 7.016535 5.125748 6.190774 3.986413 2.087559 26 C 4.702747 8.726404 12.394331 6.453835 7.753176 27 C 4.966853 8.027655 10.984764 4.782923 6.665080 28 C 6.077124 9.994917 13.481797 7.370039 8.774425 29 C 6.285558 9.388594 12.192015 5.954249 7.825681 30 C 6.759505 10.295028 13.392456 7.158057 8.809073 31 C 8.184050 11.681395 14.639032 8.382293 10.049155 32 H 2.797428 2.360845 6.092966 3.311170 4.052527 33 H 3.241494 3.883434 7.410396 2.565954 2.075254 34 H 3.293370 2.292779 6.379762 3.357273 2.058591 35 H 4.400759 4.958498 6.931689 2.533497 5.181169 36 H 4.822408 3.917728 5.456402 3.125736 5.120322 37 H 3.893476 4.631571 7.088354 3.855032 5.911125 38 H 5.145107 4.566480 6.340603 0.976647 2.465590 39 H 6.426988 4.495224 4.501521 2.331795 3.832817 40 H 6.972951 2.577325 2.611576 5.841840 5.044373 41 H 8.347112 5.199728 2.601012 4.762148 5.369093 42 H 5.780824 3.093385 5.749166 4.832933 2.128630 43 H 2.449391 6.824955 11.106643 6.073476 6.613405 44 H 7.958209 6.126447 6.627510 4.578579 3.128744 45 H 4.435289 8.713696 12.651302 6.959285 8.009156 46 H 4.893374 7.393401 10.047603 3.846766 5.987082 47 H 6.780742 10.862281 14.484372 8.413374 9.692615 48 H 7.109463 9.856551 12.292801 6.111135 8.123870 6 7 8 9 10 6 N 0.000000 7 N 5.117108 0.000000 8 N 6.985273 2.255318 0.000000 9 N 7.602976 10.709235 12.825296 0.000000 10 C 3.191235 2.945106 4.383103 10.308165 0.000000 11 C 2.483687 4.438991 5.825821 10.025355 1.556551 12 C 3.571998 2.419622 3.596779 10.385393 1.549793 13 C 4.631449 3.311422 4.125858 11.733513 1.531781 14 C 3.005294 5.365023 6.865237 10.069465 2.546783 15 C 1.297573 4.891375 6.464222 8.861631 2.529194 16 C 5.501129 4.152311 4.297939 12.859000 2.570162 17 C 5.440811 3.592123 4.418166 12.085077 2.544934 18 C 1.375826 5.982610 7.793744 6.859204 4.382415 19 C 6.832242 5.042156 4.744878 14.146707 3.860733 20 C 6.783159 4.579374 4.853434 13.434365 3.840038 21 C 6.065536 2.199277 1.324123 12.361058 3.507289 22 C 2.314959 6.420910 7.943116 7.768016 4.753070 23 C 7.360829 5.196049 4.986825 14.384309 4.326838 24 C 2.448988 6.709411 8.678448 5.391741 5.484832 25 C 6.430982 1.323532 1.353617 11.833202 4.039377 26 C 3.734775 7.909877 9.799278 4.832232 6.781740 27 C 2.828012 6.495960 8.632142 4.832473 5.530553 28 C 4.870195 8.771906 10.743134 3.509821 7.876749 29 C 4.212122 7.516107 9.685992 3.509863 6.824139 30 C 5.063493 8.598411 10.693889 2.592090 7.897789 31 C 6.457885 9.733079 11.845928 1.163537 9.214027 32 H 3.327939 4.925402 5.933570 10.930000 2.141519 33 H 2.999443 2.717553 4.209046 9.418711 2.165580 34 H 4.022899 3.298845 3.917527 11.048610 2.202772 35 H 2.764384 5.292333 7.051420 9.268756 2.819093 36 H 4.039508 5.460206 6.747535 11.021563 2.763158 37 H 3.252114 6.374537 7.830162 10.137721 3.497060 38 H 3.752395 1.945247 4.033683 9.615388 1.929747 39 H 5.199068 3.496010 4.751663 11.357902 2.709197 40 H 7.576665 5.867250 5.274358 15.005388 4.724256 41 H 7.518830 5.168705 5.456802 13.820757 4.711593 42 H 6.403177 3.227062 2.154185 12.973430 3.908261 43 H 3.358842 7.255784 8.682585 7.738172 5.766167 44 H 7.142411 2.102567 2.149676 12.020308 4.873403 45 H 4.093876 8.330742 10.071745 5.636194 7.082063 46 H 2.452303 5.728370 7.917587 5.653417 4.738631 47 H 5.836973 9.733181 11.646054 3.491064 8.862117 48 H 4.845916 7.644857 9.864040 3.491080 7.148838 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892069 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395396 3.827700 4.486807 17 C 3.560904 3.635332 1.395886 3.611304 4.890576 18 C 3.665179 4.404108 5.861211 4.277681 2.217227 19 C 4.445684 4.370793 2.449858 4.851548 5.829183 20 C 4.740728 4.792096 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402071 5.991566 5.401071 22 C 3.912915 4.503774 6.154460 4.781121 2.437231 23 C 5.074314 5.062648 2.795194 5.183368 6.522072 24 C 4.924541 5.527772 6.982618 5.318025 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153972 6.680284 8.288284 6.583090 4.722119 27 C 5.200661 5.763295 6.971339 5.365731 4.115778 28 C 7.344229 7.807110 9.382644 7.655735 5.970269 29 C 6.562272 7.035457 8.236779 6.632431 5.501296 30 C 7.522330 7.964650 9.362886 7.679842 6.298507 31 C 8.895491 9.287384 10.656661 8.982914 7.708702 32 H 1.094781 2.806522 2.638676 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188013 2.618014 34 H 2.745432 1.088792 2.861020 4.219345 3.076991 35 H 2.163972 4.187700 3.522237 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786092 3.728869 39 H 3.745981 3.881368 2.131164 3.614704 4.907389 40 H 5.161761 5.049967 3.426967 5.636344 6.479511 41 H 5.623913 5.704602 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711541 6.238398 5.568334 43 H 4.949659 5.364119 7.153275 5.830699 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339659 6.867085 8.570003 6.883427 4.849160 46 H 4.546958 5.148603 6.111458 4.615886 3.709006 47 H 8.285562 8.718985 10.374760 8.627720 6.868257 48 H 7.027562 7.463121 8.476460 6.967817 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620483 6.751684 0.000000 19 C 1.385826 2.786134 7.983582 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090416 6.840424 4.147322 4.709915 22 C 6.648548 7.243169 1.373374 8.011394 8.523860 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880934 7.709734 1.467738 9.232398 9.085559 25 C 4.602939 4.080644 7.279583 5.198216 4.728663 26 C 9.106656 9.076552 2.508200 10.473423 10.449414 27 C 8.053513 7.460828 2.478564 9.350582 8.835532 28 C 10.293014 10.057124 3.777476 11.649533 11.440024 29 C 9.369809 8.619526 3.758545 10.646611 9.979895 30 C 10.414206 9.856199 4.267155 11.731574 11.230805 31 C 11.753798 11.065046 5.695681 13.054230 12.426721 32 H 2.755105 3.857040 4.315346 3.989176 4.830330 33 H 4.123341 4.468692 3.612871 5.446800 5.718613 34 H 2.909151 4.161200 4.713789 4.189098 5.155993 35 H 4.550827 3.809528 4.075209 5.572512 4.968477 36 H 3.362102 2.986569 5.339826 4.148919 3.837227 37 H 4.552742 4.616870 4.323516 5.521837 5.572830 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651581 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348059 4.591085 7.110011 3.980699 5.089991 43 H 7.567357 8.279019 2.219692 8.921964 9.548453 44 H 5.483706 4.605612 7.994949 5.958423 5.139989 45 H 9.245808 9.484210 2.740928 10.618049 10.833720 46 H 7.274691 6.488074 2.666037 8.525554 7.850912 47 H 11.234365 11.094285 4.655297 12.600715 12.476565 48 H 9.697114 8.688960 4.628185 10.915336 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711880 8.835112 0.000000 24 C 7.860354 2.536345 9.745385 0.000000 25 C 2.089828 7.649752 5.229719 8.000372 0.000000 26 C 8.956498 3.029915 11.059129 1.403617 9.169638 27 C 7.983416 3.768204 9.669937 1.403621 7.768762 28 C 10.003569 4.411548 12.148269 2.425144 10.004887 29 C 9.139299 4.951287 10.892467 2.426007 8.733266 30 C 10.088817 5.212544 12.075894 2.799652 9.809085 31 C 11.324181 6.617395 13.335241 4.228204 10.894971 32 H 4.797863 4.233766 4.857163 5.688928 5.924617 33 H 3.247280 3.775295 6.101354 4.631434 3.889951 34 H 2.645771 4.497641 5.139727 5.981896 4.132604 35 H 6.304817 4.871561 5.719292 4.864139 6.452130 36 H 5.961828 5.803185 4.322908 6.375276 6.415499 37 H 6.876187 4.697755 5.948893 5.370362 7.496881 38 H 3.671090 5.579681 5.075966 5.536597 3.129196 39 H 4.554365 7.206540 3.375023 7.309996 4.103254 40 H 4.637717 8.530792 2.164090 9.965484 5.932833 41 H 5.519921 9.390081 2.146725 9.746118 5.204026 42 H 1.080769 6.922618 4.803400 8.247939 3.149725 43 H 7.584460 1.081201 9.808006 2.945854 8.443419 44 H 3.135173 8.478626 5.778303 8.578946 1.081216 45 H 9.135422 2.738611 11.322612 2.164559 9.573047 46 H 7.325423 4.029021 8.748705 2.148149 7.001567 47 H 10.886404 5.076618 13.148526 3.409852 10.947183 48 H 9.441665 5.892851 11.027422 3.411072 8.806808 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451547 1.428553 32 H 6.810327 6.134409 8.076452 7.512770 8.386294 33 H 5.731918 4.911396 6.825871 6.150654 7.008462 34 H 7.024900 6.428338 8.244747 7.741215 8.563359 35 H 6.187828 4.660787 7.125691 5.841424 6.979770 36 H 7.661154 6.340324 8.715524 7.574358 8.680350 37 H 6.510389 5.573703 7.606899 6.817966 7.743722 38 H 6.874898 5.163996 7.722067 6.240026 7.448589 39 H 8.704076 6.881622 9.575447 7.946374 9.241524 40 H 11.150014 10.190699 12.375523 11.514774 12.545701 41 H 11.133069 9.363954 12.047902 10.426408 11.729334 42 H 9.279430 8.531374 10.408429 9.745200 10.622741 43 H 2.927557 4.311160 4.259440 5.312253 5.292629 44 H 9.750885 8.196983 10.477849 9.043002 10.156085 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323344 3.300965 0.000000 34 H 9.926315 2.578022 1.778471 0.000000 35 H 8.219022 3.061663 4.289585 4.727720 0.000000 36 H 9.955257 2.501187 4.743117 4.520025 1.775663 37 H 9.049576 2.483867 4.905999 4.855766 1.774300 38 H 8.613789 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310396 4.507691 4.621277 3.491027 40 H 13.895351 4.521080 6.125989 4.662508 6.452562 41 H 12.859446 5.808593 6.569945 6.159440 5.525936 42 H 11.905925 4.726929 3.641037 2.544233 6.711952 43 H 6.626653 5.172324 4.590760 5.263127 5.934281 44 H 11.147651 6.857713 4.779914 5.184219 7.047453 45 H 4.583081 6.842656 5.943507 7.047759 6.647692 46 H 4.597640 5.563048 4.413280 5.916122 3.817419 47 H 2.673706 8.957237 7.720745 9.090659 8.141822 48 H 2.673388 8.041598 6.637358 8.267401 6.066345 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983461 4.821910 0.000000 39 H 3.133997 4.672336 2.394603 0.000000 40 H 4.961042 6.180674 6.006825 4.954207 0.000000 41 H 4.505254 6.274434 4.731557 2.501089 4.303193 42 H 6.195784 7.016101 4.496694 5.224822 4.234358 43 H 6.849195 5.674900 6.556653 8.261237 9.376101 44 H 7.091687 8.242644 3.647940 4.459912 6.724308 45 H 7.970181 6.712395 7.409564 9.223234 11.207168 46 H 5.513637 4.974285 4.243114 5.854103 9.416347 47 H 9.700440 8.515544 8.757580 10.637835 13.290400 48 H 7.821841 7.237507 6.324990 7.910484 11.840030 41 42 43 44 45 41 H 0.000000 42 H 5.989719 0.000000 43 H 10.432973 7.587238 0.000000 44 H 5.409172 4.166875 9.274814 0.000000 45 H 11.589698 9.337864 2.281210 10.236657 0.000000 46 H 8.334678 7.936000 4.777605 7.401273 4.298879 47 H 13.105055 11.246679 4.716156 11.429303 2.459445 48 H 10.351896 10.136646 6.332098 8.996230 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1691921074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1149335344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001212 -0.000001772 -0.000001517 2 9 0.000000778 -0.000001175 0.000000886 3 9 -0.000000725 0.000000869 0.000002694 4 8 -0.000000654 0.000000733 0.000000475 5 7 0.000000444 -0.000000719 0.000002337 6 7 0.000000225 -0.000000139 -0.000001408 7 7 -0.000000196 0.000000108 0.000002636 8 7 0.000000358 -0.000000395 0.000003850 9 7 -0.000000754 0.000001260 -0.000003438 10 6 0.000000054 -0.000000047 0.000000664 11 6 0.000000157 -0.000000106 -0.000000539 12 6 0.000000484 -0.000000635 0.000001168 13 6 -0.000000230 0.000000286 0.000001056 14 6 -0.000000369 0.000000466 -0.000001316 15 6 0.000000447 -0.000000619 -0.000000972 16 6 0.000000266 -0.000000419 0.000001572 17 6 -0.000000834 0.000001108 0.000001511 18 6 0.000000320 -0.000000762 -0.000001853 19 6 0.000000202 -0.000000172 0.000001958 20 6 -0.000000997 0.000001328 0.000002005 21 6 0.000000687 -0.000000847 0.000003142 22 6 0.000001238 -0.000001548 -0.000001876 23 6 -0.000000514 0.000000740 0.000002063 24 6 0.000000263 -0.000000304 -0.000002180 25 6 -0.000000454 0.000000291 0.000003990 26 6 0.000000790 -0.000000753 -0.000002800 27 6 -0.000000337 0.000000677 -0.000002096 28 6 0.000000320 -0.000000331 -0.000003286 29 6 -0.000000442 0.000000966 -0.000002070 30 6 -0.000000227 0.000000538 -0.000002904 31 6 -0.000001010 0.000000777 -0.000002934 32 1 0.000000555 -0.000000736 -0.000000595 33 1 0.000000555 -0.000000778 0.000000903 34 1 0.000000913 -0.000001376 0.000001082 35 1 -0.000000731 0.000001086 -0.000001314 36 1 -0.000000586 0.000000840 -0.000000892 37 1 -0.000000223 0.000000359 -0.000002074 38 1 -0.000000584 0.000000842 0.000001309 39 1 -0.000001127 0.000001607 0.000001355 40 1 0.000000432 -0.000000687 0.000002009 41 1 -0.000001475 0.000001996 0.000002274 42 1 0.000001005 -0.000001504 0.000003122 43 1 0.000001568 -0.000002099 -0.000002225 44 1 -0.000000552 0.000000667 0.000004246 45 1 0.000001040 -0.000001468 -0.000003020 46 1 -0.000000657 0.000000947 -0.000001428 47 1 0.000000536 -0.000000753 -0.000003601 48 1 -0.000001171 0.000001654 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000056 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= -1.64D-10 DEPred=-5.69D-12 R= 2.89D+01 Trust test= 2.89D+01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.87767244D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96787 0.00000 0.00000 0.00004 0.00004 -2.96782 D90 0.17576 0.00000 0.00000 0.00005 0.00005 0.17580 D91 0.18827 0.00000 0.00000 0.00005 0.00005 0.18832 D92 -2.95129 0.00000 0.00000 0.00005 0.00005 -2.95124 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.752266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632834 2.627167 2 9 0 -3.562655 -1.018495 1.751311 3 9 0 -6.953600 -0.906286 -1.480971 4 8 0 -0.769912 0.275779 -1.203430 5 7 0 -2.139025 1.986196 0.764117 6 7 0 1.556386 -1.068334 0.257607 7 7 0 -1.855438 2.696731 -0.349203 8 7 0 -3.726623 3.486172 0.631566 9 7 0 8.613789 0.927616 -1.746015 10 6 0 -1.497873 -0.216087 -0.101662 11 6 0 -0.873045 -1.582441 0.305174 12 6 0 -1.382053 0.793751 1.068240 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802267 -2.536162 -0.888739 15 6 0 0.489370 -1.405818 0.914325 16 6 0 -3.934346 -0.803632 0.467659 17 6 0 -3.417779 -0.208026 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974164 0.158693 20 6 0 -4.752322 -0.367963 -2.134242 21 6 0 -3.261170 2.458894 1.325363 22 6 0 2.411946 -1.233522 2.402314 23 6 0 -5.660326 -0.748641 -1.156127 24 6 0 3.943136 -0.572107 0.491546 25 6 0 -2.836311 3.584687 -0.383281 26 6 0 5.139638 -0.644977 1.221760 27 6 0 3.983038 -0.109373 -0.833006 28 6 0 6.342565 -0.258803 0.652483 29 6 0 5.180578 0.277960 -1.414138 30 6 0 6.367990 0.206201 -0.671364 31 6 0 7.605732 0.603629 -1.263655 32 1 0 -1.530984 -2.008821 1.069283 33 1 0 -0.331576 1.063805 1.198864 34 1 0 -1.765724 0.383483 2.000948 35 1 0 -0.133832 -2.135180 -1.652073 36 1 0 -1.794025 -2.674814 -1.327216 37 1 0 -0.424428 -3.511170 -0.570248 38 1 0 -0.985531 1.225413 -1.277889 39 1 0 -2.686381 0.083485 -2.517743 40 1 0 -5.988708 -1.269850 0.918431 41 1 0 -5.088753 -0.202505 -3.151990 42 1 0 -3.687295 2.036030 2.224064 43 1 0 3.095248 -1.209163 3.239870 44 1 0 -2.900750 4.328124 -1.165698 45 1 0 5.137252 -1.017295 2.241177 46 1 0 3.057605 -0.056085 -1.396336 47 1 0 7.264178 -0.319508 1.222277 48 1 0 5.204254 0.637686 -2.437854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545619 4.266738 6.301770 0.000000 5 N 4.998356 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821075 7 N 5.869774 4.596700 6.344595 2.787307 1.350838 8 N 7.094595 4.644646 5.845501 4.734551 2.188142 9 N 9.345221 12.817348 15.677278 9.421949 11.092536 10 C 3.815776 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373433 2.395726 3.814250 12 C 3.593745 2.916478 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110100 6.391098 2.829680 4.997057 15 C 1.749178 4.155655 7.834844 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330797 17 C 6.233276 3.618390 3.615853 2.751132 3.589228 18 C 2.536732 6.255231 9.944617 4.298682 5.638699 19 C 6.554759 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557618 21 C 5.884032 3.516327 5.730095 4.167391 1.340764 22 C 1.712524 6.013809 10.143985 5.040198 5.810474 23 C 7.505984 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623855 11.078870 5.079831 6.603930 25 C 7.016571 5.125753 6.190786 3.986417 2.087559 26 C 4.702746 8.726388 12.394331 6.453846 7.753157 27 C 4.966851 8.027620 10.984761 4.782896 6.664973 28 C 6.077123 9.994895 13.481797 7.370042 8.774386 29 C 6.285555 9.388556 12.192013 5.954220 7.825564 30 C 6.759502 10.294996 13.392455 7.158043 8.808989 31 C 8.184046 11.681360 14.639030 8.382274 10.049061 32 H 2.797423 2.360846 6.092959 3.311170 4.052530 33 H 3.241535 3.883432 7.410397 2.565958 2.075254 34 H 3.293395 2.292776 6.379758 3.357273 2.058590 35 H 4.400743 4.958512 6.931717 2.533496 5.181169 36 H 4.822396 3.917751 5.456422 3.125721 5.120324 37 H 3.893447 4.631580 7.088365 3.855030 5.911126 38 H 5.145140 4.566480 6.340601 0.976647 2.465589 39 H 6.427000 4.495223 4.501521 2.331791 3.832821 40 H 6.972942 2.577324 2.611575 5.841839 5.044374 41 H 8.347117 5.199729 2.601012 4.762145 5.369097 42 H 5.780845 3.093404 5.749196 4.832941 2.128631 43 H 2.449393 6.824942 11.106639 6.073503 6.613417 44 H 7.958246 6.126451 6.627522 4.578580 3.128744 45 H 4.435289 8.713687 12.651301 6.959307 8.009174 46 H 4.893372 7.393360 10.047599 3.846718 5.986939 47 H 6.780742 10.862263 14.484373 8.413383 9.692595 48 H 7.109460 9.856507 12.292798 6.111092 8.123721 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709134 12.825165 0.000000 10 C 3.191222 2.945104 4.383112 10.308135 0.000000 11 C 2.483688 4.438989 5.825829 10.025357 1.556550 12 C 3.571962 2.419622 3.596780 10.385317 1.549793 13 C 4.631442 3.311420 4.125877 11.733494 1.531781 14 C 3.005307 5.365020 6.865253 10.069498 2.546784 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501120 4.152308 4.297957 12.858975 2.570163 17 C 5.440811 3.592123 4.418191 12.085073 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744900 14.146689 3.860733 20 C 6.783160 4.579373 4.853464 13.434365 3.840038 21 C 6.065499 2.199277 1.324123 12.360939 3.507298 22 C 2.314959 6.420926 7.943116 7.768011 4.753078 23 C 7.360827 5.196046 4.986853 14.384302 4.326838 24 C 2.448989 6.709368 8.678389 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833083 4.039382 26 C 3.734772 7.909869 9.799250 4.832231 6.781736 27 C 2.828017 6.495851 8.632021 4.832472 5.530518 28 C 4.870193 8.771876 10.743083 3.509821 7.876739 29 C 4.212126 7.515987 9.685854 3.509862 6.824103 30 C 5.063493 8.598331 10.693786 2.592089 7.897765 31 C 6.457885 9.732986 11.845809 1.163537 9.213999 32 H 3.327940 4.925402 5.933580 10.930003 2.141519 33 H 2.999397 2.717556 4.209042 9.418620 2.165581 34 H 4.022863 3.298845 3.917526 11.048534 2.202771 35 H 2.764394 5.292330 7.051436 9.268787 2.819096 36 H 4.039517 5.460200 6.747556 11.021592 2.763156 37 H 3.252140 6.374534 7.830175 10.137782 3.497060 38 H 3.752381 1.945244 4.033688 9.615340 1.929747 39 H 5.199070 3.496010 4.751687 11.357903 2.709195 40 H 7.576657 5.867246 5.274378 15.005367 4.724257 41 H 7.518835 5.168705 5.456833 13.820767 4.711593 42 H 6.403141 3.227062 2.154185 12.973310 3.908273 43 H 3.358843 7.255807 8.682589 7.738163 5.766177 44 H 7.142382 2.102566 2.149676 12.020184 4.873406 45 H 4.093868 8.330772 10.071760 5.636194 7.082070 46 H 2.452313 5.728218 7.917432 5.653416 4.738582 47 H 5.836970 9.733172 11.646023 3.491064 8.862112 48 H 4.845922 7.644696 9.863863 3.491078 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560903 3.635333 1.395886 3.611310 4.890579 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829179 20 C 4.740728 4.792096 2.440267 4.674965 6.151931 21 C 4.803781 2.523864 3.402089 5.991580 5.401065 22 C 3.912916 4.503778 6.154463 4.781116 2.437231 23 C 5.074316 5.062648 2.795194 5.183383 6.522072 24 C 4.924542 5.527729 6.982609 5.318040 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153969 6.680267 8.288282 6.583086 4.722117 27 C 5.200666 5.763208 6.971318 5.365776 4.115781 28 C 7.344227 7.807077 9.382638 7.655740 5.970267 29 C 6.562277 7.035366 8.236757 6.632478 5.501298 30 C 7.522331 7.964585 9.362871 7.679869 6.298507 31 C 8.895493 9.287312 10.656643 8.982945 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861017 4.219345 3.076979 35 H 2.163972 4.187696 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745978 3.881368 2.131164 3.614704 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623913 5.704603 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711563 6.238418 5.568327 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339651 6.867096 8.570007 6.883402 4.849154 46 H 4.546968 5.148488 6.111429 4.615957 3.709012 47 H 8.285558 8.718967 10.374757 8.627716 6.868254 48 H 7.027570 7.463009 8.476432 6.967881 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090437 6.840390 4.147341 4.709939 22 C 6.648542 7.243177 1.373374 8.011387 8.523865 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232387 9.085562 25 C 4.602947 4.080659 7.279561 5.198225 4.728679 26 C 9.106647 9.076558 2.508199 10.473415 10.449420 27 C 8.053489 7.460821 2.478564 9.350564 8.835531 28 C 10.293002 10.057127 3.777475 11.649524 11.440030 29 C 9.369783 8.619519 3.758545 10.646593 9.979894 30 C 10.414186 9.856197 4.267154 11.731559 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909147 4.161197 4.713759 4.189094 5.155991 35 H 4.550845 3.809548 4.075211 5.572535 4.968501 36 H 3.362123 2.986570 5.339830 4.148944 3.837235 37 H 4.552750 4.616873 4.323530 5.521847 5.572835 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348085 4.591110 7.109973 3.980728 5.090020 43 H 7.567351 8.279028 2.219692 8.921956 9.548459 44 H 5.483712 4.605625 7.994930 5.958430 5.140004 45 H 9.245805 9.484218 2.740926 10.618044 10.833726 46 H 7.274661 6.488061 2.666037 8.525533 7.850907 47 H 11.234356 11.094292 4.655296 12.600708 12.476572 48 H 9.697083 8.688948 4.628185 10.915314 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835111 0.000000 24 C 7.860295 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229731 8.000322 0.000000 26 C 8.956468 3.029916 11.059128 1.403617 9.169622 27 C 7.983301 3.768200 9.669930 1.403621 7.768645 28 C 10.003517 4.411547 12.148267 2.425143 10.004848 29 C 9.139171 4.951283 10.892460 2.426007 8.733133 30 C 10.088720 5.212541 12.075889 2.799650 9.808991 31 C 11.324070 6.617390 13.335235 4.228202 10.894862 32 H 4.797874 4.233764 4.857156 5.688929 5.924622 33 H 3.247275 3.775303 6.101354 4.631378 3.889951 34 H 2.645771 4.497636 5.139723 5.981850 4.132603 35 H 6.304830 4.871553 5.719317 4.864151 6.452139 36 H 5.961849 5.803181 4.322926 6.375288 6.415507 37 H 6.876198 4.697747 5.948902 5.370393 7.496887 38 H 3.671094 5.579705 5.075965 5.536582 3.129198 39 H 4.554384 7.206553 3.375023 7.310001 4.103269 40 H 4.637735 8.530780 2.164090 9.965470 5.932839 41 H 5.519945 9.390089 2.146725 9.746127 5.204043 42 H 1.080769 6.922606 4.803430 8.247876 3.149724 43 H 7.584459 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478641 5.778313 8.578898 1.081216 45 H 9.135431 2.738615 11.322612 2.164558 9.573073 46 H 7.325277 4.029017 8.748695 2.148149 7.001410 47 H 10.886371 5.076619 13.148527 3.409852 10.947165 48 H 9.441504 5.892845 11.027413 3.411071 8.806632 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731897 4.911286 6.825831 6.150542 7.008382 34 H 7.024877 6.428256 8.244710 7.741129 8.563294 35 H 6.187819 4.660835 7.125692 5.841473 6.979795 36 H 7.661149 6.340362 8.715528 7.574400 8.680374 37 H 6.510391 5.573780 7.606915 6.818046 7.743773 38 H 6.874904 5.163938 7.722061 6.239963 7.448553 39 H 8.704086 6.881619 9.575456 7.946371 9.241527 40 H 11.150002 10.190679 12.375509 11.514753 12.545683 41 H 11.133079 9.363960 12.047913 10.426416 11.729344 42 H 9.279394 8.531262 10.408372 9.745075 10.622642 43 H 2.927559 4.311151 4.259439 5.312243 5.292622 44 H 9.750873 8.196865 10.477812 9.042866 10.155991 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323257 3.300970 0.000000 34 H 9.926242 2.578026 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727716 0.000000 36 H 9.955283 2.501189 4.743113 4.520029 1.775664 37 H 9.049633 2.483864 4.905994 4.855764 1.774300 38 H 8.613746 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310387 4.507693 4.621274 3.491041 40 H 13.895330 4.521077 6.125988 4.662504 6.452586 41 H 12.859456 5.808584 6.569947 6.159438 5.525959 42 H 11.905814 4.726945 3.641031 2.544233 6.711969 43 H 6.626644 5.172323 4.590775 5.263127 5.934271 44 H 11.147538 6.857716 4.779915 5.184219 7.047460 45 H 4.583081 6.842648 5.943524 7.047764 6.647660 46 H 4.597639 5.563057 4.413135 5.916018 3.817500 47 H 2.673705 8.957234 7.720723 9.090636 8.141812 48 H 2.673387 8.041607 6.637221 8.267296 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133986 4.672334 2.394604 0.000000 40 H 4.961070 6.180687 6.006824 4.954206 0.000000 41 H 4.505257 6.274439 4.731557 2.501090 4.303193 42 H 6.195814 7.016117 4.496699 5.224844 4.234385 43 H 6.849190 5.674889 6.556681 8.261252 9.376087 44 H 7.091691 8.242649 3.647940 4.459927 6.724313 45 H 7.970157 6.712363 7.409591 9.223246 11.207159 46 H 5.513696 4.974394 4.243020 5.854094 9.416324 47 H 9.700434 8.515546 8.757586 10.637846 13.290389 48 H 7.821898 7.237612 6.324902 7.910477 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409188 4.166874 9.274835 0.000000 45 H 11.589707 9.337864 2.281223 10.236688 0.000000 46 H 8.334681 7.935863 4.777595 7.401113 4.298879 47 H 13.105068 11.246638 4.716157 11.429289 2.459447 48 H 10.351904 10.136493 6.332086 8.996044 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698085148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155500136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2233 2033. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001363 -0.000001660 -0.000001198 2 9 0.000000931 -0.000001244 0.000001212 3 9 -0.000000677 0.000000895 0.000002665 4 8 -0.000000436 0.000000836 0.000000730 5 7 -0.000000022 -0.000000213 0.000002516 6 7 0.000000075 -0.000000177 -0.000001472 7 7 -0.000000126 0.000000257 0.000002813 8 7 0.000000142 -0.000000637 0.000004536 9 7 -0.000000812 0.000001227 -0.000003391 10 6 -0.000000257 0.000000147 0.000000450 11 6 0.000000141 -0.000000406 -0.000000716 12 6 0.000000490 -0.000000836 0.000001224 13 6 -0.000000302 0.000000166 0.000001310 14 6 -0.000000405 0.000000721 -0.000001193 15 6 0.000000460 -0.000000627 -0.000001325 16 6 0.000000266 -0.000000234 0.000000805 17 6 -0.000000675 0.000001104 0.000001659 18 6 0.000000785 -0.000000601 -0.000001839 19 6 0.000000024 -0.000000183 0.000001775 20 6 -0.000000940 0.000001368 0.000001974 21 6 0.000000640 -0.000001181 0.000003169 22 6 0.000000995 -0.000001608 -0.000001936 23 6 -0.000000539 0.000000573 0.000002469 24 6 0.000000258 -0.000000266 -0.000002236 25 6 0.000000132 0.000000186 0.000003109 26 6 0.000000338 -0.000000766 -0.000002813 27 6 -0.000000416 0.000000437 -0.000001652 28 6 0.000000336 -0.000000363 -0.000003062 29 6 -0.000000791 0.000000992 -0.000002361 30 6 -0.000000275 0.000000488 -0.000002760 31 6 -0.000000397 0.000000933 -0.000003250 32 1 0.000000526 -0.000000739 -0.000000558 33 1 0.000000586 -0.000000852 0.000000861 34 1 0.000001021 -0.000001297 0.000001123 35 1 -0.000000758 0.000001043 -0.000001310 36 1 -0.000000562 0.000000840 -0.000000881 37 1 -0.000000205 0.000000338 -0.000002093 38 1 -0.000000594 0.000000761 0.000001264 39 1 -0.000001257 0.000001612 0.000001314 40 1 0.000000478 -0.000000681 0.000001975 41 1 -0.000001468 0.000002013 0.000002263 42 1 0.000001109 -0.000001494 0.000002967 43 1 0.000001489 -0.000002133 -0.000002219 44 1 -0.000000639 0.000000821 0.000004206 45 1 0.000001111 -0.000001382 -0.000003097 46 1 -0.000000647 0.000000922 -0.000001462 47 1 0.000000620 -0.000000719 -0.000003574 48 1 -0.000001115 0.000001619 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004536 RMS 0.000001468 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 0.000000080 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= 1.46D-10 DEPred=-2.75D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.04188539D-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: 0.40690 0.59310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 -0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 -0.00000 1.91743 A22 1.90174 0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12225 -0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.805943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632797 2.627171 2 9 0 -3.562661 -1.018514 1.751300 3 9 0 -6.953588 -0.906300 -1.481001 4 8 0 -0.769909 0.275808 -1.203410 5 7 0 -2.139049 1.986197 0.764144 6 7 0 1.556392 -1.068327 0.257606 7 7 0 -1.855459 2.696746 -0.349166 8 7 0 -3.726667 3.486152 0.631588 9 7 0 8.613809 0.927549 -1.746041 10 6 0 -1.497875 -0.216073 -0.101652 11 6 0 -0.873040 -1.582428 0.305174 12 6 0 -1.382069 0.793755 1.068260 13 6 0 -2.971755 -0.418646 -0.466335 14 6 0 -0.802257 -2.536139 -0.888746 15 6 0 0.489375 -1.405801 0.914326 16 6 0 -3.934346 -0.803642 0.467648 17 6 0 -3.417770 -0.208009 -1.772168 18 6 0 2.655992 -0.964098 1.077920 19 6 0 -5.274482 -0.974182 0.158673 20 6 0 -4.752311 -0.367953 -2.134253 21 6 0 -3.261208 2.458873 1.325380 22 6 0 2.411948 -1.233490 2.402316 23 6 0 -5.660317 -0.748649 -1.156147 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836343 3.584688 -0.383248 26 6 0 5.139641 -0.644941 1.221769 27 6 0 3.983055 -0.109423 -0.833027 28 6 0 6.342570 -0.258784 0.652486 29 6 0 5.180598 0.277893 -1.414165 30 6 0 6.368004 0.206168 -0.671379 31 6 0 7.605749 0.603578 -1.263676 32 1 0 -1.530976 -2.008816 1.069280 33 1 0 -0.331594 1.063817 1.198890 34 1 0 -1.765741 0.383476 2.000963 35 1 0 -0.133827 -2.135146 -1.652079 36 1 0 -1.794016 -2.674796 -1.327222 37 1 0 -0.424410 -3.511146 -0.570263 38 1 0 -0.985535 1.225441 -1.277863 39 1 0 -2.686371 0.083515 -2.517737 40 1 0 -5.988707 -1.269881 0.918404 41 1 0 -5.088737 -0.202487 -3.152001 42 1 0 -3.687337 2.035993 2.224072 43 1 0 3.095248 -1.209126 3.239874 44 1 0 -2.900784 4.328133 -1.165658 45 1 0 5.137249 -1.017218 2.241201 46 1 0 3.057626 -0.056160 -1.396367 47 1 0 7.264179 -0.319462 1.222290 48 1 0 5.204280 0.637579 -2.437895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545602 4.266737 6.301771 0.000000 5 N 4.998335 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332758 8.687276 3.058259 4.821097 7 N 5.869751 4.596701 6.344597 2.787309 1.350838 8 N 7.094576 4.644639 5.845484 4.734547 2.188142 9 N 9.345222 12.817370 15.677279 9.421963 11.092597 10 C 3.815765 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395725 3.814251 12 C 3.593726 2.916478 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952748 4.110092 6.391088 2.829683 4.997056 15 C 1.749178 4.155660 7.834844 2.983021 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233271 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255241 9.944619 4.298678 5.638715 19 C 6.554761 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557616 21 C 5.884015 3.516320 5.730082 4.167388 1.340764 22 C 1.712524 6.013816 10.143987 5.040184 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623869 11.078871 5.079832 6.603961 25 C 7.016549 5.125749 6.190779 3.986415 2.087559 26 C 4.702747 8.726397 12.394331 6.453840 7.753169 27 C 4.966852 8.027641 10.984764 4.782913 6.665037 28 C 6.077123 9.994908 13.481798 7.370041 8.774410 29 C 6.285557 9.388579 12.192015 5.954238 7.825634 30 C 6.759503 10.295015 13.392456 7.158053 8.809040 31 C 8.184048 11.681380 14.639032 8.382286 10.049118 32 H 2.797426 2.360846 6.092963 3.311170 4.052528 33 H 3.241511 3.883433 7.410397 2.565955 2.075254 34 H 3.293379 2.292778 6.379761 3.357273 2.058590 35 H 4.400753 4.958504 6.931700 2.533496 5.181169 36 H 4.822403 3.917738 5.456410 3.125729 5.120323 37 H 3.893464 4.631575 7.088359 3.855031 5.911126 38 H 5.145120 4.566480 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331793 3.832819 40 H 6.972946 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369095 42 H 5.780832 3.093392 5.749179 4.832936 2.128630 43 H 2.449392 6.824949 11.106641 6.073487 6.613410 44 H 7.958224 6.126448 6.627515 4.578580 3.128744 45 H 4.435289 8.713693 12.651301 6.959295 8.009164 46 H 4.893373 7.393384 10.047602 3.846747 5.987024 47 H 6.780742 10.862273 14.484373 8.413379 9.692608 48 H 7.109462 9.856533 12.292801 6.111118 8.123810 6 7 8 9 10 6 N 0.000000 7 N 5.117096 0.000000 8 N 6.985259 2.255318 0.000000 9 N 7.602976 10.709196 12.825244 0.000000 10 C 3.191230 2.945105 4.383106 10.308153 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571983 2.419622 3.596779 10.385363 1.549793 13 C 4.631446 3.311421 4.125866 11.733506 1.531781 14 C 3.005299 5.365022 6.865243 10.069478 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501126 4.152310 4.297946 12.858990 2.570162 17 C 5.440811 3.592124 4.418176 12.085076 2.544934 18 C 1.375826 5.982603 7.793732 6.859203 4.382412 19 C 6.832239 5.042155 4.744887 14.146700 3.860733 20 C 6.783159 4.579374 4.853447 13.434366 3.840038 21 C 6.065521 2.199277 1.324123 12.361011 3.507292 22 C 2.314959 6.420917 7.943115 7.768014 4.753073 23 C 7.360828 5.196048 4.986836 14.384307 4.326838 24 C 2.448988 6.709395 8.678425 5.391740 5.484827 25 C 6.430970 1.323532 1.353616 11.833156 4.039379 26 C 3.734773 7.909875 9.799268 4.832232 6.781739 27 C 2.828015 6.495917 8.632094 4.832472 5.530539 28 C 4.870194 8.771895 10.743115 3.509821 7.876746 29 C 4.212124 7.516060 9.685937 3.509862 6.824125 30 C 5.063493 8.598380 10.693849 2.592089 7.897780 31 C 6.457885 9.733043 11.845881 1.163537 9.214016 32 H 3.327939 4.925403 5.933574 10.930001 2.141519 33 H 2.999424 2.717554 4.209044 9.418674 2.165580 34 H 4.022884 3.298845 3.917526 11.048579 2.202772 35 H 2.764388 5.292332 7.051427 9.268768 2.819094 36 H 4.039512 5.460204 6.747544 11.021574 2.763157 37 H 3.252124 6.374536 7.830167 10.137745 3.497060 38 H 3.752390 1.945246 4.033686 9.615369 1.929747 39 H 5.199069 3.496011 4.751673 11.357904 2.709196 40 H 7.576662 5.867248 5.274366 15.005380 4.724256 41 H 7.518833 5.168706 5.456816 13.820762 4.711593 42 H 6.403162 3.227062 2.154185 12.973382 3.908266 43 H 3.358842 7.255794 8.682586 7.738168 5.766171 44 H 7.142400 2.102567 2.149676 12.020260 4.873405 45 H 4.093873 8.330756 10.071752 5.636194 7.082066 46 H 2.452307 5.728309 7.917525 5.653417 4.738612 47 H 5.836972 9.733179 11.646042 3.491064 8.862115 48 H 4.845918 7.644793 9.863969 3.491079 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854883 2.489387 0.000000 16 C 3.162989 3.070266 1.395396 3.827706 4.486805 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404098 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740727 4.792096 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401068 22 C 3.912916 4.503775 6.154461 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183374 6.522072 24 C 4.924542 5.527755 6.982614 5.318031 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135885 26 C 6.153971 6.680278 8.288283 6.583088 4.722118 27 C 5.200663 5.763260 6.971331 5.365749 4.115779 28 C 7.344228 7.807097 9.382642 7.655737 5.970268 29 C 6.562274 7.035420 8.236771 6.632450 5.501297 30 C 7.522330 7.964624 9.362881 7.679853 6.298507 31 C 8.895492 9.287355 10.656654 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745431 1.088792 2.861019 4.219345 3.076986 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728872 39 H 3.745980 3.881369 2.131164 3.614704 4.907391 40 H 5.161762 5.049966 3.426967 5.636352 6.479509 41 H 5.623913 5.704602 3.426535 5.379792 7.007019 42 H 4.969447 2.862397 3.711550 6.238406 5.568331 43 H 4.949659 5.364122 7.153277 5.830696 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339656 6.867090 8.570005 6.883416 4.849158 46 H 4.546963 5.148556 6.111447 4.615915 3.709009 47 H 8.285560 8.718978 10.374759 8.627718 6.868256 48 H 7.027565 7.463076 8.476450 6.967843 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751686 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090425 6.840410 4.147329 4.709925 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709735 1.467738 9.232394 9.085561 25 C 4.602942 4.080650 7.279575 5.198220 4.728670 26 C 9.106652 9.076555 2.508199 10.473420 10.449417 27 C 8.053504 7.460826 2.478564 9.350575 8.835533 28 C 10.293010 10.057126 3.777476 11.649530 11.440027 29 C 9.369799 8.619524 3.758545 10.646605 9.979895 30 C 10.414198 9.856199 4.267154 11.731568 11.230807 31 C 11.753789 11.065045 5.695680 13.054223 12.426722 32 H 2.755103 3.857036 4.315346 3.989174 4.830327 33 H 4.123341 4.468693 3.612858 5.446800 5.718614 34 H 2.909150 4.161199 4.713776 4.189097 5.155993 35 H 4.550834 3.809536 4.075210 5.572521 4.968487 36 H 3.362111 2.986569 5.339827 4.148929 3.837230 37 H 4.552745 4.616871 4.323522 5.521841 5.572832 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591095 7.109995 3.980711 5.090003 43 H 7.567354 8.279023 2.219692 8.921960 9.548455 44 H 5.483708 4.605618 7.994942 5.958425 5.139996 45 H 9.245807 9.484214 2.740927 10.618047 10.833722 46 H 7.274679 6.488070 2.666037 8.525546 7.850911 47 H 11.234361 11.094289 4.655296 12.600712 12.476568 48 H 9.697102 8.688956 4.628185 10.915328 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711889 8.835112 0.000000 24 C 7.860331 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229724 8.000353 0.000000 26 C 8.956486 3.029916 11.059129 1.403617 9.169633 27 C 7.983370 3.768202 9.669935 1.403621 7.768716 28 C 10.003549 4.411547 12.148269 2.425143 10.004873 29 C 9.139248 4.951285 10.892465 2.426007 8.733214 30 C 10.088778 5.212543 12.075893 2.799651 9.809049 31 C 11.324137 6.617393 13.335239 4.228203 10.894928 32 H 4.797867 4.233765 4.857160 5.688928 5.924619 33 H 3.247278 3.775298 6.101354 4.631411 3.889951 34 H 2.645771 4.497638 5.139726 5.981877 4.132603 35 H 6.304822 4.871558 5.719302 4.864144 6.452134 36 H 5.961837 5.803184 4.322915 6.375281 6.415502 37 H 6.876192 4.697752 5.948897 5.370374 7.496883 38 H 3.671092 5.579691 5.075966 5.536592 3.129197 39 H 4.554373 7.206545 3.375023 7.309999 4.103261 40 H 4.637724 8.530787 2.164090 9.965478 5.932835 41 H 5.519931 9.390084 2.146725 9.746122 5.204033 42 H 1.080769 6.922613 4.803412 8.247914 3.149725 43 H 7.584459 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478632 5.778307 8.578928 1.081216 45 H 9.135426 2.738613 11.322612 2.164559 9.573058 46 H 7.325364 4.029019 8.748702 2.148149 7.001504 47 H 10.886392 5.076618 13.148527 3.409852 10.947177 48 H 9.441601 5.892849 11.027419 3.411071 8.806738 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731910 4.911351 6.825856 6.150609 7.008430 34 H 7.024890 6.428304 8.244732 7.741180 8.563332 35 H 6.187824 4.660806 7.125691 5.841444 6.979780 36 H 7.661152 6.340340 8.715525 7.574375 8.680360 37 H 6.510389 5.573734 7.606905 6.817998 7.743742 38 H 6.874901 5.163973 7.722066 6.240001 7.448576 39 H 8.704081 6.881622 9.575452 7.946374 9.241526 40 H 11.150009 10.190692 12.375517 11.514766 12.545694 41 H 11.133074 9.363958 12.047908 10.426412 11.729339 42 H 9.279416 8.531329 10.408406 9.745150 10.622701 43 H 2.927558 4.311156 4.259440 5.312249 5.292626 44 H 9.750882 8.196937 10.477836 9.042949 10.156049 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323309 3.300968 0.000000 34 H 9.926285 2.578024 1.778472 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501188 4.743115 4.520027 1.775663 37 H 9.049598 2.483866 4.905997 4.855765 1.774300 38 H 8.613773 4.033237 2.566723 3.473950 3.486974 39 H 10.381276 4.310392 4.507692 4.621276 3.491032 40 H 13.895343 4.521079 6.125989 4.662506 6.452572 41 H 12.859451 5.808589 6.569946 6.159440 5.525945 42 H 11.905881 4.726935 3.641035 2.544233 6.711959 43 H 6.626649 5.172324 4.590766 5.263126 5.934277 44 H 11.147607 6.857714 4.779914 5.184219 7.047456 45 H 4.583081 6.842652 5.943515 7.047761 6.647679 46 H 4.597639 5.563052 4.413221 5.916080 3.817453 47 H 2.673705 8.957236 7.720737 9.090649 8.141817 48 H 2.673388 8.041601 6.637303 8.267359 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133992 4.672335 2.394604 0.000000 40 H 4.961054 6.180680 6.006825 4.954207 0.000000 41 H 4.505255 6.274435 4.731557 2.501089 4.303193 42 H 6.195796 7.016107 4.496696 5.224831 4.234368 43 H 6.849193 5.674896 6.556665 8.261243 9.376095 44 H 7.091689 8.242647 3.647940 4.459919 6.724310 45 H 7.970171 6.712381 7.409576 9.223239 11.207164 46 H 5.513661 4.974329 4.243076 5.854100 9.416338 47 H 9.700437 8.515544 8.757583 10.637840 13.290396 48 H 7.821864 7.237549 6.324955 7.910483 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989731 0.000000 43 H 10.432976 7.587233 0.000000 44 H 5.409179 4.166874 9.274823 0.000000 45 H 11.589702 9.337864 2.281216 10.236671 0.000000 46 H 8.334680 7.935944 4.777601 7.401210 4.298879 47 H 13.105061 11.246663 4.716156 11.429300 2.459445 48 H 10.351901 10.136585 6.332093 8.996156 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694369775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1151784339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1444 408. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001234 -0.000001745 -0.000001412 2 9 0.000000827 -0.000001192 0.000000954 3 9 -0.000000683 0.000000884 0.000002696 4 8 -0.000000569 0.000000782 0.000000564 5 7 0.000000527 -0.000000579 0.000002180 6 7 0.000000156 -0.000000159 -0.000001348 7 7 -0.000000299 0.000000162 0.000002757 8 7 0.000000259 -0.000000313 0.000003931 9 7 -0.000000829 0.000001238 -0.000003393 10 6 -0.000000011 0.000000059 0.000000597 11 6 0.000000197 -0.000000207 -0.000000562 12 6 0.000000462 -0.000000692 0.000001200 13 6 -0.000000187 0.000000258 0.000001139 14 6 -0.000000374 0.000000555 -0.000001269 15 6 0.000000452 -0.000000617 -0.000001158 16 6 0.000000295 -0.000000389 0.000001512 17 6 -0.000000849 0.000001114 0.000001445 18 6 0.000000515 -0.000000697 -0.000001840 19 6 0.000000078 -0.000000179 0.000001877 20 6 -0.000000983 0.000001337 0.000002003 21 6 0.000000621 -0.000000949 0.000003197 22 6 0.000001199 -0.000001555 -0.000001983 23 6 -0.000000532 0.000000698 0.000002120 24 6 0.000000176 -0.000000310 -0.000002192 25 6 -0.000000205 0.000000153 0.000003783 26 6 0.000000604 -0.000000774 -0.000002803 27 6 -0.000000383 0.000000588 -0.000001911 28 6 0.000000335 -0.000000385 -0.000003103 29 6 -0.000000697 0.000000985 -0.000002223 30 6 -0.000000337 0.000000488 -0.000002789 31 6 -0.000000507 0.000000922 -0.000003185 32 1 0.000000522 -0.000000736 -0.000000577 33 1 0.000000553 -0.000000819 0.000000881 34 1 0.000000942 -0.000001361 0.000001118 35 1 -0.000000737 0.000001073 -0.000001318 36 1 -0.000000594 0.000000838 -0.000000896 37 1 -0.000000218 0.000000353 -0.000002080 38 1 -0.000000601 0.000000797 0.000001301 39 1 -0.000001165 0.000001607 0.000001340 40 1 0.000000443 -0.000000683 0.000002009 41 1 -0.000001461 0.000001996 0.000002297 42 1 0.000000991 -0.000001549 0.000003180 43 1 0.000001541 -0.000002114 -0.000002214 44 1 -0.000000589 0.000000705 0.000004251 45 1 0.000001073 -0.000001452 -0.000003049 46 1 -0.000000641 0.000000950 -0.000001434 47 1 0.000000588 -0.000000750 -0.000003595 48 1 -0.000001139 0.000001668 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 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= 2.73D-12 DEPred=-3.81D-11 R=-7.17D-02 Trust test=-7.17D-02 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.13496792D-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: 0.67187 0.32813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 0.00000 -0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 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D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.406921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632804 2.627171 2 9 0 -3.562659 -1.018508 1.751304 3 9 0 -6.953591 -0.906298 -1.480993 4 8 0 -0.769910 0.275800 -1.203415 5 7 0 -2.139043 1.986197 0.764136 6 7 0 1.556391 -1.068328 0.257607 7 7 0 -1.855453 2.696742 -0.349177 8 7 0 -3.726656 3.486156 0.631580 9 7 0 8.613804 0.927566 -1.746034 10 6 0 -1.497874 -0.216076 -0.101654 11 6 0 -0.873041 -1.582431 0.305175 12 6 0 -1.382065 0.793755 1.068255 13 6 0 -2.971755 -0.418648 -0.466335 14 6 0 -0.802260 -2.536145 -0.888743 15 6 0 0.489374 -1.405805 0.914326 16 6 0 -3.934346 -0.803639 0.467651 17 6 0 -3.417772 -0.208014 -1.772168 18 6 0 2.655991 -0.964101 1.077920 19 6 0 -5.274482 -0.974177 0.158678 20 6 0 -4.752314 -0.367957 -2.134250 21 6 0 -3.261199 2.458878 1.325374 22 6 0 2.411947 -1.233497 2.402316 23 6 0 -5.660319 -0.748648 -1.156142 24 6 0 3.943142 -0.572107 0.491544 25 6 0 -2.836335 3.584687 -0.383258 26 6 0 5.139641 -0.644956 1.221765 27 6 0 3.983050 -0.109405 -0.833019 28 6 0 6.342570 -0.258795 0.652484 29 6 0 5.180592 0.277916 -1.414156 30 6 0 6.368001 0.206176 -0.671375 31 6 0 7.605745 0.603591 -1.263671 32 1 0 -1.530978 -2.008816 1.069282 33 1 0 -0.331590 1.063815 1.198883 34 1 0 -1.765736 0.383479 2.000959 35 1 0 -0.133828 -2.135155 -1.652077 36 1 0 -1.794018 -2.674801 -1.327219 37 1 0 -0.424415 -3.511152 -0.570258 38 1 0 -0.985534 1.225433 -1.277870 39 1 0 -2.686374 0.083506 -2.517739 40 1 0 -5.988707 -1.269872 0.918411 41 1 0 -5.088741 -0.202494 -3.151998 42 1 0 -3.687327 2.036002 2.224069 43 1 0 3.095248 -1.209133 3.239874 44 1 0 -2.900775 4.328130 -1.165670 45 1 0 5.137251 -1.017248 2.241191 46 1 0 3.057619 -0.056131 -1.396355 47 1 0 7.264180 -0.319484 1.222283 48 1 0 5.204272 0.637616 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545606 4.266737 6.301771 0.000000 5 N 4.998340 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332756 8.687276 3.058258 4.821092 7 N 5.869756 4.596701 6.344597 2.787308 1.350838 8 N 7.094581 4.644640 5.845488 4.734548 2.188142 9 N 9.345222 12.817365 15.677279 9.421960 11.092582 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593730 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110094 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255239 9.944618 4.298679 5.638711 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884019 3.516320 5.730084 4.167388 1.340764 22 C 1.712524 6.013814 10.143986 5.040188 5.810471 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623865 11.078870 5.079832 6.603953 25 C 7.016555 5.125750 6.190781 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453842 7.753169 27 C 4.966852 8.027635 10.984763 4.782907 6.665018 28 C 6.077123 9.994906 13.481798 7.370042 8.774407 29 C 6.285556 9.388572 12.192015 5.954233 7.825614 30 C 6.759503 10.295010 13.392456 7.158050 8.809027 31 C 8.184048 11.681375 14.639032 8.382283 10.049104 32 H 2.797425 2.360846 6.092961 3.311170 4.052529 33 H 3.241517 3.883433 7.410397 2.565955 2.075254 34 H 3.293383 2.292777 6.379761 3.357273 2.058590 35 H 4.400751 4.958506 6.931704 2.533496 5.181169 36 H 4.822402 3.917741 5.456412 3.125727 5.120323 37 H 3.893460 4.631577 7.088360 3.855031 5.911126 38 H 5.145125 4.566480 6.340603 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832820 40 H 6.972945 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780835 3.093394 5.749182 4.832937 2.128630 43 H 2.449392 6.824947 11.106640 6.073490 6.613411 44 H 7.958229 6.126448 6.627517 4.578580 3.128744 45 H 4.435289 8.713693 12.651301 6.959299 8.009172 46 H 4.893373 7.393377 10.047601 3.846737 5.986997 47 H 6.780742 10.862272 14.484373 8.413381 9.692609 48 H 7.109461 9.856526 12.292800 6.111110 8.123783 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985254 2.255318 0.000000 9 N 7.602976 10.709180 12.825225 0.000000 10 C 3.191228 2.945105 4.383107 10.308149 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571978 2.419622 3.596779 10.385351 1.549793 13 C 4.631445 3.311421 4.125868 11.733504 1.531781 14 C 3.005301 5.365021 6.865245 10.069483 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529195 16 C 5.501124 4.152309 4.297948 12.858987 2.570162 17 C 5.440811 3.592124 4.418180 12.085076 2.544934 18 C 1.375826 5.982600 7.793728 6.859203 4.382411 19 C 6.832238 5.042155 4.744890 14.146698 3.860733 20 C 6.783159 4.579375 4.853451 13.434366 3.840038 21 C 6.065516 2.199277 1.324123 12.360993 3.507293 22 C 2.314959 6.420919 7.943116 7.768013 4.753075 23 C 7.360828 5.196048 4.986840 14.384306 4.326838 24 C 2.448988 6.709388 8.678417 5.391740 5.484824 25 C 6.430965 1.323532 1.353616 11.833137 4.039379 26 C 3.734773 7.909876 9.799267 4.832232 6.781739 27 C 2.828016 6.495897 8.632073 4.832472 5.530533 28 C 4.870193 8.771893 10.743110 3.509821 7.876745 29 C 4.212125 7.516038 9.685913 3.509862 6.824119 30 C 5.063493 8.598368 10.693833 2.592089 7.897776 31 C 6.457886 9.733029 11.845864 1.163537 9.214012 32 H 3.327939 4.925403 5.933575 10.930002 2.141519 33 H 2.999418 2.717554 4.209044 9.418661 2.165580 34 H 4.022879 3.298845 3.917526 11.048568 2.202771 35 H 2.764390 5.292331 7.051428 9.268773 2.819094 36 H 4.039513 5.460203 6.747546 11.021580 2.763157 37 H 3.252128 6.374535 7.830169 10.137754 3.497060 38 H 3.752388 1.945246 4.033686 9.615362 1.929747 39 H 5.199069 3.496012 4.751677 11.357904 2.709196 40 H 7.576660 5.867248 5.274368 15.005377 4.724256 41 H 7.518833 5.168707 5.456820 13.820763 4.711593 42 H 6.403157 3.227062 2.154185 12.973364 3.908267 43 H 3.358842 7.255797 8.682587 7.738166 5.766172 44 H 7.142396 2.102567 2.149676 12.020241 4.873405 45 H 4.093871 8.330765 10.071761 5.636194 7.082068 46 H 2.452309 5.728279 7.917495 5.653417 4.738603 47 H 5.836971 9.733181 11.646043 3.491064 8.862116 48 H 4.845920 7.644763 9.863937 3.491079 7.148811 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827707 4.486805 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404094 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851557 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803778 2.523864 3.402081 5.991573 5.401067 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522072 24 C 4.924542 5.527748 6.982613 5.318033 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135885 26 C 6.153970 6.680277 8.288284 6.583086 4.722118 27 C 5.200664 5.763245 6.971327 5.365758 4.115780 28 C 7.344228 7.807094 9.382642 7.655736 5.970268 29 C 6.562276 7.035405 8.236767 6.632459 5.501297 30 C 7.522330 7.964614 9.362878 7.679857 6.298507 31 C 8.895492 9.287344 10.656652 8.982931 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188009 2.618010 34 H 2.745431 1.088792 2.861019 4.219345 3.076984 35 H 2.163972 4.187697 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636354 6.479508 41 H 5.623913 5.704603 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568330 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419488 4.448450 4.798543 7.183225 6.978360 45 H 6.339654 6.867095 8.570006 6.883410 4.849156 46 H 4.546965 5.148535 6.111441 4.615930 3.709010 47 H 8.285559 8.718978 10.374760 8.627715 6.868255 48 H 7.027567 7.463056 8.476444 6.967855 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090428 6.840406 4.147331 4.709928 22 C 6.648545 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709735 1.467738 9.232392 9.085561 25 C 4.602943 4.080653 7.279572 5.198221 4.728673 26 C 9.106652 9.076556 2.508199 10.473419 10.449418 27 C 8.053500 7.460824 2.478564 9.350572 8.835532 28 C 10.293008 10.057127 3.777475 11.649529 11.440028 29 C 9.369795 8.619523 3.758545 10.646601 9.979895 30 C 10.414195 9.856199 4.267154 11.731566 11.230807 31 C 11.753785 11.065044 5.695680 13.054221 12.426722 32 H 2.755102 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612854 5.446800 5.718614 34 H 2.909149 4.161199 4.713772 4.189096 5.155993 35 H 4.550837 3.809538 4.075210 5.572524 4.968489 36 H 3.362113 2.986569 5.339828 4.148932 3.837231 37 H 4.552746 4.616871 4.323523 5.521843 5.572832 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348072 4.591098 7.109990 3.980713 5.090006 43 H 7.567353 8.279024 2.219692 8.921959 9.548456 44 H 5.483709 4.605620 7.994940 5.958427 5.139998 45 H 9.245807 9.484215 2.740927 10.618047 10.833723 46 H 7.274673 6.488066 2.666037 8.525541 7.850909 47 H 11.234361 11.094290 4.655296 12.600712 12.476570 48 H 9.697096 8.688953 4.628185 10.915323 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860322 2.536345 9.745384 0.000000 25 C 2.089828 7.649758 5.229726 8.000345 0.000000 26 C 8.956485 3.029916 11.059129 1.403617 9.169634 27 C 7.983350 3.768201 9.669933 1.403621 7.768694 28 C 10.003544 4.411547 12.148269 2.425143 10.004870 29 C 9.139226 4.951284 10.892463 2.426007 8.733190 30 C 10.088764 5.212542 12.075892 2.799651 9.809034 31 C 11.324121 6.617392 13.335238 4.228203 10.894912 32 H 4.797868 4.233764 4.857159 5.688928 5.924619 33 H 3.247278 3.775300 6.101354 4.631403 3.889951 34 H 2.645771 4.497637 5.139725 5.981870 4.132603 35 H 6.304823 4.871557 5.719305 4.864146 6.452134 36 H 5.961839 5.803183 4.322917 6.375283 6.415503 37 H 6.876193 4.697751 5.948898 5.370378 7.496884 38 H 3.671092 5.579694 5.075966 5.536589 3.129197 39 H 4.554375 7.206547 3.375023 7.309999 4.103263 40 H 4.637726 8.530785 2.164090 9.965476 5.932836 41 H 5.519934 9.390085 2.146725 9.746123 5.204036 42 H 1.080769 6.922612 4.803415 8.247905 3.149725 43 H 7.584460 1.081201 9.808005 2.945852 8.443428 44 H 3.135173 8.478635 5.778309 8.578921 1.081216 45 H 9.135433 2.738614 11.322612 2.164559 9.573068 46 H 7.325336 4.029018 8.748699 2.148149 7.001473 47 H 10.886392 5.076619 13.148527 3.409852 10.947179 48 H 9.441572 5.892847 11.027417 3.411071 8.806706 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076450 7.512774 8.386295 33 H 5.731909 4.911332 6.825852 6.150590 7.008418 34 H 7.024889 6.428290 8.244728 7.741165 8.563323 35 H 6.187822 4.660816 7.125690 5.841453 6.979784 36 H 7.661150 6.340347 8.715525 7.574383 8.680364 37 H 6.510387 5.573748 7.606905 6.818013 7.743750 38 H 6.874903 5.163962 7.722066 6.239990 7.448570 39 H 8.704082 6.881621 9.575453 7.946373 9.241526 40 H 11.150008 10.190688 12.375516 11.514762 12.545691 41 H 11.133075 9.363958 12.047909 10.426413 11.729340 42 H 9.279414 8.531309 10.408401 9.745129 10.622687 43 H 2.927559 4.311154 4.259440 5.312246 5.292625 44 H 9.750883 8.196915 10.477834 9.042924 10.156035 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323296 3.300968 0.000000 34 H 9.926274 2.578025 1.778472 0.000000 35 H 8.219038 3.061663 4.289579 4.727718 0.000000 36 H 9.955272 2.501188 4.743114 4.520027 1.775663 37 H 9.049607 2.483865 4.905996 4.855765 1.774300 38 H 8.613766 4.033237 2.566723 3.473949 3.486974 39 H 10.381276 4.310391 4.507693 4.621276 3.491033 40 H 13.895340 4.521078 6.125989 4.662506 6.452575 41 H 12.859453 5.808587 6.569946 6.159440 5.525948 42 H 11.905865 4.726937 3.641034 2.544233 6.711960 43 H 6.626648 5.172323 4.590768 5.263126 5.934276 44 H 11.147590 6.857715 4.779914 5.184219 7.047457 45 H 4.583081 6.842650 5.943522 7.047765 6.647671 46 H 4.597639 5.563054 4.413194 5.916060 3.817469 47 H 2.673705 8.957235 7.720737 9.090648 8.141814 48 H 2.673388 8.041603 6.637278 8.267340 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133990 4.672334 2.394604 0.000000 40 H 4.961058 6.180681 6.006825 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195799 7.016109 4.496697 5.224834 4.234371 43 H 6.849193 5.674894 6.556668 8.261245 9.376093 44 H 7.091689 8.242647 3.647940 4.459921 6.724310 45 H 7.970165 6.712372 7.409582 9.223242 11.207164 46 H 5.513674 4.974351 4.243057 5.854098 9.416333 47 H 9.700435 8.515541 8.757586 10.637842 13.290395 48 H 7.821876 7.237569 6.324939 7.910481 11.840016 41 42 43 44 45 41 H 0.000000 42 H 5.989735 0.000000 43 H 10.432978 7.587232 0.000000 44 H 5.409182 4.166874 9.274826 0.000000 45 H 11.589704 9.337870 2.281220 10.236682 0.000000 46 H 8.334680 7.935918 4.777598 7.401178 4.298879 47 H 13.105063 11.246662 4.716157 11.429303 2.459446 48 H 10.351901 10.136557 6.332090 8.996122 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695537023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152951634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2213. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001265 -0.000001712 -0.000001416 2 9 0.000000865 -0.000001211 0.000001069 3 9 -0.000000619 0.000000890 0.000002708 4 8 -0.000000547 0.000000754 0.000000591 5 7 0.000000411 -0.000000556 0.000002341 6 7 0.000000074 -0.000000176 -0.000001410 7 7 -0.000000181 0.000000248 0.000002568 8 7 0.000000305 -0.000000529 0.000004053 9 7 -0.000000805 0.000001233 -0.000003405 10 6 0.000000009 0.000000039 0.000000557 11 6 0.000000201 -0.000000237 -0.000000584 12 6 0.000000512 -0.000000799 0.000001198 13 6 -0.000000146 0.000000279 0.000001178 14 6 -0.000000372 0.000000577 -0.000001261 15 6 0.000000448 -0.000000617 -0.000001156 16 6 0.000000178 -0.000000380 0.000001361 17 6 -0.000000876 0.000001120 0.000001411 18 6 0.000000555 -0.000000676 -0.000001837 19 6 0.000000063 -0.000000174 0.000001819 20 6 -0.000000997 0.000001328 0.000002046 21 6 0.000000459 -0.000000811 0.000003193 22 6 0.000001141 -0.000001591 -0.000001897 23 6 -0.000000544 0.000000680 0.000002177 24 6 0.000000241 -0.000000291 -0.000002207 25 6 -0.000000203 0.000000190 0.000003778 26 6 0.000000615 -0.000000758 -0.000002802 27 6 -0.000000356 0.000000585 -0.000001929 28 6 0.000000336 -0.000000340 -0.000003196 29 6 -0.000000592 0.000000972 -0.000002188 30 6 -0.000000289 0.000000500 -0.000002824 31 6 -0.000000690 0.000000872 -0.000003095 32 1 0.000000519 -0.000000734 -0.000000575 33 1 0.000000570 -0.000000804 0.000000877 34 1 0.000000936 -0.000001349 0.000001128 35 1 -0.000000744 0.000001067 -0.000001314 36 1 -0.000000591 0.000000837 -0.000000895 37 1 -0.000000220 0.000000358 -0.000002082 38 1 -0.000000619 0.000000824 0.000001301 39 1 -0.000001163 0.000001616 0.000001341 40 1 0.000000462 -0.000000683 0.000001998 41 1 -0.000001457 0.000002001 0.000002292 42 1 0.000001040 -0.000001538 0.000003110 43 1 0.000001546 -0.000002115 -0.000002209 44 1 -0.000000579 0.000000704 0.000004246 45 1 0.000001070 -0.000001432 -0.000003043 46 1 -0.000000657 0.000000936 -0.000001443 47 1 0.000000571 -0.000000739 -0.000003592 48 1 -0.000001145 0.000001641 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000018 Search for a local minimum. Step number 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= 9.09D-12 DEPred=-6.41D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.11634650D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01162 0.00000 0.00000 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0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93668 -0.00000 0.00000 -0.00000 -0.00000 -0.93668 D31 1.22115 -0.00000 0.00000 -0.00000 -0.00000 1.22115 D32 -3.01194 -0.00000 0.00000 -0.00000 -0.00000 -3.01194 D33 -3.00734 -0.00000 0.00000 -0.00000 -0.00000 -3.00734 D34 -0.84952 0.00000 0.00000 -0.00000 -0.00000 -0.84952 D35 1.20058 -0.00000 0.00000 -0.00000 -0.00000 1.20058 D36 1.16878 0.00000 0.00000 0.00000 0.00000 1.16878 D37 -2.95659 0.00000 0.00000 -0.00000 -0.00000 -2.95659 D38 -0.90648 0.00000 0.00000 0.00000 0.00000 -0.90648 D39 1.23626 -0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 0.00000 0.00000 0.00000 0.00000 -0.84484 D41 -2.95512 -0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 -0.00000 0.00000 0.00000 0.00000 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 -0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 -0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03876 0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 -0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87911 -0.00000 0.00000 -0.00000 -0.00000 1.87911 D64 -1.25139 0.00000 0.00000 0.00000 0.00000 -1.25139 D65 -2.23768 -0.00000 0.00000 -0.00000 -0.00000 -2.23768 D66 0.91499 0.00000 0.00000 0.00000 0.00000 0.91499 D67 -0.15534 -0.00000 0.00000 -0.00000 -0.00000 -0.15534 D68 2.99733 0.00000 0.00000 0.00000 0.00000 2.99733 D69 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13573 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96784 -0.00000 0.00000 -0.00000 -0.00000 -2.96784 D90 0.17579 -0.00000 0.00000 -0.00000 -0.00000 0.17578 D91 0.18830 -0.00000 0.00000 -0.00000 -0.00000 0.18830 D92 -2.95126 -0.00000 0.00000 -0.00000 -0.00000 -2.95126 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000002 0.000004 YES Predicted change in Energy=-2.031814D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632805 2.627171 2 9 0 -3.562659 -1.018508 1.751304 3 9 0 -6.953590 -0.906296 -1.480994 4 8 0 -0.769909 0.275800 -1.203415 5 7 0 -2.139042 1.986196 0.764137 6 7 0 1.556391 -1.068329 0.257607 7 7 0 -1.855453 2.696742 -0.349175 8 7 0 -3.726657 3.486155 0.631581 9 7 0 8.613803 0.927567 -1.746035 10 6 0 -1.497874 -0.216077 -0.101654 11 6 0 -0.873041 -1.582431 0.305174 12 6 0 -1.382064 0.793754 1.068255 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802260 -2.536145 -0.888744 15 6 0 0.489374 -1.405806 0.914326 16 6 0 -3.934346 -0.803638 0.467651 17 6 0 -3.417772 -0.208014 -1.772168 18 6 0 2.655990 -0.964102 1.077920 19 6 0 -5.274482 -0.974176 0.158678 20 6 0 -4.752313 -0.367956 -2.134251 21 6 0 -3.261199 2.458877 1.325375 22 6 0 2.411947 -1.233498 2.402316 23 6 0 -5.660319 -0.748647 -1.156142 24 6 0 3.943142 -0.572107 0.491544 25 6 0 -2.836335 3.584687 -0.383257 26 6 0 5.139640 -0.644952 1.221766 27 6 0 3.983050 -0.109408 -0.833021 28 6 0 6.342569 -0.258790 0.652485 29 6 0 5.180592 0.277912 -1.414157 30 6 0 6.368000 0.206176 -0.671376 31 6 0 7.605744 0.603591 -1.263671 32 1 0 -1.530978 -2.008817 1.069281 33 1 0 -0.331589 1.063814 1.198883 34 1 0 -1.765736 0.383478 2.000960 35 1 0 -0.133829 -2.135155 -1.652077 36 1 0 -1.794019 -2.674800 -1.327220 37 1 0 -0.424416 -3.511153 -0.570259 38 1 0 -0.985533 1.225433 -1.277869 39 1 0 -2.686373 0.083506 -2.517739 40 1 0 -5.988707 -1.269871 0.918411 41 1 0 -5.088740 -0.202492 -3.151999 42 1 0 -3.687327 2.036000 2.224069 43 1 0 3.095248 -1.209134 3.239873 44 1 0 -2.900775 4.328130 -1.165668 45 1 0 5.137251 -1.017241 2.241193 46 1 0 3.057620 -0.056138 -1.396358 47 1 0 7.264179 -0.319477 1.222285 48 1 0 5.204272 0.637609 -2.437884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545605 4.266737 6.301771 0.000000 5 N 4.998340 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332756 8.687276 3.058257 4.821092 7 N 5.869756 4.596700 6.344597 2.787309 1.350838 8 N 7.094580 4.644637 5.845485 4.734548 2.188142 9 N 9.345222 12.817364 15.677278 9.421958 11.092581 10 C 3.815767 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593730 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826790 14 C 3.952746 4.110095 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255239 9.944618 4.298678 5.638711 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884018 3.516318 5.730082 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040187 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623865 11.078870 5.079831 6.603952 25 C 7.016554 5.125748 6.190779 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453841 7.753166 27 C 4.966852 8.027635 10.984762 4.782907 6.665019 28 C 6.077123 9.994905 13.481797 7.370041 8.774404 29 C 6.285556 9.388572 12.192014 5.954232 7.825615 30 C 6.759503 10.295010 13.392455 7.158049 8.809026 31 C 8.184048 11.681375 14.639031 8.382282 10.049103 32 H 2.797426 2.360846 6.092961 3.311170 4.052528 33 H 3.241516 3.883433 7.410397 2.565955 2.075255 34 H 3.293382 2.292777 6.379761 3.357273 2.058590 35 H 4.400751 4.958506 6.931704 2.533496 5.181169 36 H 4.822402 3.917742 5.456412 3.125727 5.120323 37 H 3.893461 4.631577 7.088359 3.855031 5.911125 38 H 5.145125 4.566480 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832820 40 H 6.972946 2.577325 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780834 3.093391 5.749180 4.832936 2.128630 43 H 2.449392 6.824948 11.106640 6.073490 6.613411 44 H 7.958229 6.126447 6.627515 4.578580 3.128744 45 H 4.435289 8.713692 12.651301 6.959297 8.009168 46 H 4.893373 7.393377 10.047600 3.846738 5.987000 47 H 6.780742 10.862271 14.484372 8.413379 9.692605 48 H 7.109461 9.856526 12.292799 6.111110 8.123786 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985254 2.255318 0.000000 9 N 7.602976 10.709179 12.825224 0.000000 10 C 3.191228 2.945105 4.383107 10.308148 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571977 2.419622 3.596779 10.385350 1.549793 13 C 4.631445 3.311421 4.125866 11.733502 1.531781 14 C 3.005301 5.365022 6.865244 10.069483 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501124 4.152309 4.297945 12.858986 2.570162 17 C 5.440811 3.592124 4.418178 12.085074 2.544934 18 C 1.375826 5.982600 7.793727 6.859203 4.382411 19 C 6.832238 5.042154 4.744887 14.146697 3.860733 20 C 6.783159 4.579374 4.853449 13.434365 3.840038 21 C 6.065515 2.199277 1.324123 12.360993 3.507293 22 C 2.314959 6.420918 7.943115 7.768013 4.753074 23 C 7.360828 5.196047 4.986837 14.384305 4.326838 24 C 2.448988 6.709387 8.678416 5.391739 5.484824 25 C 6.430964 1.323532 1.353616 11.833136 4.039379 26 C 3.734773 7.909874 9.799264 4.832232 6.781738 27 C 2.828015 6.495899 8.632074 4.832472 5.530533 28 C 4.870194 8.771890 10.743108 3.509821 7.876744 29 C 4.212125 7.516039 9.685915 3.509862 6.824118 30 C 5.063493 8.598367 10.693833 2.592089 7.897775 31 C 6.457885 9.733028 11.845863 1.163537 9.214011 32 H 3.327939 4.925403 5.933574 10.930002 2.141519 33 H 2.999417 2.717554 4.209044 9.418659 2.165580 34 H 4.022878 3.298845 3.917526 11.048567 2.202772 35 H 2.764390 5.292332 7.051428 9.268773 2.819094 36 H 4.039513 5.460203 6.747545 11.021579 2.763157 37 H 3.252129 6.374536 7.830168 10.137755 3.497060 38 H 3.752387 1.945246 4.033686 9.615361 1.929747 39 H 5.199068 3.496012 4.751676 11.357902 2.709196 40 H 7.576660 5.867247 5.274365 15.005376 4.724257 41 H 7.518832 5.168707 5.456818 13.820762 4.711593 42 H 6.403157 3.227062 2.154185 12.973364 3.908266 43 H 3.358842 7.255796 8.682587 7.738167 5.766172 44 H 7.142395 2.102567 2.149676 12.020240 4.873405 45 H 4.093871 8.330761 10.071756 5.636194 7.082067 46 H 2.452309 5.728283 7.917499 5.653417 4.738603 47 H 5.836971 9.733177 11.646039 3.491064 8.862114 48 H 4.845919 7.644766 9.863940 3.491079 7.148812 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486805 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404093 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851557 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401067 22 C 3.912915 4.503775 6.154461 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522072 24 C 4.924542 5.527747 6.982613 5.318034 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135884 26 C 6.153970 6.680275 8.288283 6.583088 4.722118 27 C 5.200664 5.763246 6.971327 5.365757 4.115779 28 C 7.344228 7.807091 9.382640 7.655737 5.970268 29 C 6.562275 7.035405 8.236766 6.632458 5.501297 30 C 7.522330 7.964613 9.362877 7.679858 6.298507 31 C 8.895492 9.287343 10.656651 8.982931 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861019 4.219345 3.076984 35 H 2.163972 4.187698 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636354 6.479508 41 H 5.623912 5.704603 3.426535 5.379792 7.007019 42 H 4.969447 2.862397 3.711551 6.238407 5.568329 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339654 6.867092 8.570005 6.883412 4.849157 46 H 4.546964 5.148537 6.111442 4.615927 3.709010 47 H 8.285560 8.718975 10.374758 8.627717 6.868256 48 H 7.027566 7.463057 8.476444 6.967854 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090427 6.840405 4.147329 4.709927 22 C 6.648545 7.243173 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602941 4.080652 7.279571 5.198219 4.728671 26 C 9.106651 9.076555 2.508199 10.473418 10.449417 27 C 8.053500 7.460823 2.478564 9.350572 8.835531 28 C 10.293007 10.057125 3.777475 11.649528 11.440027 29 C 9.369794 8.619522 3.758545 10.646601 9.979894 30 C 10.414194 9.856198 4.267154 11.731565 11.230806 31 C 11.753785 11.065043 5.695680 13.054220 12.426721 32 H 2.755103 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612853 5.446800 5.718614 34 H 2.909150 4.161200 4.713771 4.189097 5.155993 35 H 4.550837 3.809538 4.075210 5.572524 4.968489 36 H 3.362114 2.986568 5.339828 4.148933 3.837230 37 H 4.552747 4.616871 4.323524 5.521843 5.572832 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591097 7.109990 3.980711 5.090005 43 H 7.567353 8.279023 2.219692 8.921959 9.548456 44 H 5.483707 4.605619 7.994939 5.958425 5.139997 45 H 9.245807 9.484215 2.740927 10.618046 10.833723 46 H 7.274673 6.488066 2.666037 8.525541 7.850909 47 H 11.234360 11.094289 4.655296 12.600711 12.476568 48 H 9.697096 8.688953 4.628185 10.915323 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711890 8.835111 0.000000 24 C 7.860322 2.536345 9.745383 0.000000 25 C 2.089828 7.649757 5.229724 8.000345 0.000000 26 C 8.956483 3.029916 11.059128 1.403617 9.169631 27 C 7.983351 3.768201 9.669932 1.403621 7.768696 28 C 10.003542 4.411547 12.148268 2.425143 10.004867 29 C 9.139227 4.951285 10.892463 2.426007 8.733192 30 C 10.088763 5.212542 12.075891 2.799651 9.809033 31 C 11.324120 6.617392 13.335237 4.228203 10.894911 32 H 4.797867 4.233765 4.857159 5.688929 5.924619 33 H 3.247278 3.775299 6.101354 4.631402 3.889951 34 H 2.645771 4.497636 5.139726 5.981869 4.132603 35 H 6.304823 4.871557 5.719305 4.864146 6.452134 36 H 5.961838 5.803183 4.322917 6.375283 6.415502 37 H 6.876192 4.697751 5.948898 5.370379 7.496883 38 H 3.671092 5.579693 5.075966 5.536588 3.129197 39 H 4.554375 7.206546 3.375023 7.309998 4.103263 40 H 4.637723 8.530785 2.164090 9.965476 5.932834 41 H 5.519933 9.390085 2.146725 9.746122 5.204035 42 H 1.080769 6.922611 4.803414 8.247904 3.149725 43 H 7.584459 1.081201 9.808005 2.945852 8.443428 44 H 3.135173 8.478634 5.778307 8.578920 1.081216 45 H 9.135429 2.738614 11.322612 2.164559 9.573064 46 H 7.325339 4.029018 8.748699 2.148149 7.001477 47 H 10.886388 5.076619 13.148526 3.409852 10.947175 48 H 9.441574 5.892848 11.027416 3.411071 8.806709 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731907 4.911333 6.825849 6.150590 7.008417 34 H 7.024886 6.428290 8.244726 7.741165 8.563321 35 H 6.187823 4.660814 7.125691 5.841452 6.979784 36 H 7.661151 6.340346 8.715526 7.574382 8.680364 37 H 6.510390 5.573747 7.606908 6.818012 7.743751 38 H 6.874901 5.163963 7.722064 6.239990 7.448569 39 H 8.704081 6.881620 9.575452 7.946372 9.241525 40 H 11.150007 10.190688 12.375515 11.514762 12.545691 41 H 11.133074 9.363957 12.047908 10.426411 11.729339 42 H 9.279411 8.531311 10.408399 9.745130 10.622687 43 H 2.927559 4.311155 4.259440 5.312247 5.292625 44 H 9.750880 8.196917 10.477831 9.042926 10.156034 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323295 3.300968 0.000000 34 H 9.926273 2.578025 1.778472 0.000000 35 H 8.219038 3.061663 4.289579 4.727718 0.000000 36 H 9.955272 2.501188 4.743114 4.520027 1.775663 37 H 9.049608 2.483865 4.905996 4.855765 1.774300 38 H 8.613765 4.033237 2.566723 3.473949 3.486974 39 H 10.381274 4.310391 4.507692 4.621276 3.491033 40 H 13.895339 4.521079 6.125989 4.662506 6.452575 41 H 12.859451 5.808587 6.569946 6.159440 5.525948 42 H 11.905864 4.726936 3.641035 2.544233 6.711960 43 H 6.626648 5.172324 4.590767 5.263125 5.934276 44 H 11.147589 6.857714 4.779914 5.184219 7.047457 45 H 4.583081 6.842651 5.943518 7.047762 6.647673 46 H 4.597639 5.563053 4.413197 5.916062 3.817466 47 H 2.673705 8.957236 7.720734 9.090645 8.141816 48 H 2.673388 8.041603 6.637280 8.267341 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133989 4.672334 2.394604 0.000000 40 H 4.961058 6.180682 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195798 7.016108 4.496697 5.224833 4.234368 43 H 6.849193 5.674895 6.556668 8.261244 9.376093 44 H 7.091688 8.242646 3.647940 4.459921 6.724308 45 H 7.970167 6.712376 7.409580 9.223241 11.207163 46 H 5.513671 4.974348 4.243060 5.854097 9.416333 47 H 9.700436 8.515544 8.757584 10.637841 13.290394 48 H 7.821874 7.237567 6.324940 7.910480 11.840016 41 42 43 44 45 41 H 0.000000 42 H 5.989734 0.000000 43 H 10.432977 7.587232 0.000000 44 H 5.409181 4.166874 9.274825 0.000000 45 H 11.589703 9.337866 2.281219 10.236677 0.000000 46 H 8.334679 7.935921 4.777599 7.401182 4.298879 47 H 13.105062 11.246659 4.716157 11.429298 2.459446 48 H 10.351900 10.136560 6.332091 8.996125 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696835449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154249970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001249 -0.000001761 -0.000001383 2 9 0.000000823 -0.000001195 0.000000954 3 9 -0.000000716 0.000000864 0.000002684 4 8 -0.000000554 0.000000788 0.000000560 5 7 0.000000421 -0.000000551 0.000002214 6 7 0.000000180 -0.000000164 -0.000001372 7 7 -0.000000280 0.000000127 0.000002789 8 7 0.000000276 -0.000000311 0.000004018 9 7 -0.000000794 0.000001236 -0.000003410 10 6 -0.000000066 0.000000059 0.000000614 11 6 0.000000185 -0.000000236 -0.000000611 12 6 0.000000477 -0.000000683 0.000001214 13 6 -0.000000236 0.000000245 0.000001126 14 6 -0.000000386 0.000000555 -0.000001254 15 6 0.000000457 -0.000000582 -0.000001133 16 6 0.000000320 -0.000000375 0.000001431 17 6 -0.000000807 0.000001120 0.000001507 18 6 0.000000534 -0.000000718 -0.000001835 19 6 0.000000087 -0.000000192 0.000001878 20 6 -0.000000979 0.000001342 0.000001995 21 6 0.000000684 -0.000000992 0.000003195 22 6 0.000001166 -0.000001535 -0.000001981 23 6 -0.000000511 0.000000693 0.000002168 24 6 0.000000182 -0.000000308 -0.000002194 25 6 -0.000000205 0.000000162 0.000003699 26 6 0.000000612 -0.000000829 -0.000002828 27 6 -0.000000385 0.000000652 -0.000001894 28 6 0.000000343 -0.000000434 -0.000003173 29 6 -0.000000654 0.000001045 -0.000002180 30 6 -0.000000272 0.000000508 -0.000002829 31 6 -0.000000661 0.000000878 -0.000003108 32 1 0.000000532 -0.000000734 -0.000000575 33 1 0.000000547 -0.000000811 0.000000886 34 1 0.000000945 -0.000001352 0.000001101 35 1 -0.000000738 0.000001078 -0.000001321 36 1 -0.000000585 0.000000835 -0.000000889 37 1 -0.000000214 0.000000355 -0.000002085 38 1 -0.000000592 0.000000809 0.000001286 39 1 -0.000001179 0.000001610 0.000001344 40 1 0.000000449 -0.000000693 0.000002012 41 1 -0.000001468 0.000002000 0.000002283 42 1 0.000001007 -0.000001527 0.000003143 43 1 0.000001538 -0.000002111 -0.000002220 44 1 -0.000000594 0.000000727 0.000004237 45 1 0.000001078 -0.000001482 -0.000003061 46 1 -0.000000645 0.000000985 -0.000001428 47 1 0.000000582 -0.000000789 -0.000003598 48 1 -0.000001155 0.000001691 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000083 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 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.95764946D-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: 0.02125 0.97875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 -0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 0.00000 1.91743 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 0.00000 1.89989 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 -0.00000 0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 -0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 -0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 0.00000 2.08190 A40 2.04593 0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 0.00000 -0.00000 0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 -0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 0.00000 0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07532 A72 2.10860 -0.00000 -0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 -0.00000 0.00000 2.07376 A74 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 -0.00000 0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 0.00000 2.10125 A77 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 -0.00000 0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 -0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 0.00000 3.14164 A85 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 -0.00000 0.00000 -0.00000 -3.12652 D3 -0.00433 0.00000 -0.00000 0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 -0.00000 0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 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0.00000 3.13902 D98 -0.00252 0.00000 -0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 0.00000 -0.00000 -0.01041 D113 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.681037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632806 2.627171 2 9 0 -3.562659 -1.018507 1.751304 3 9 0 -6.953591 -0.906296 -1.480992 4 8 0 -0.769910 0.275799 -1.203415 5 7 0 -2.139042 1.986197 0.764136 6 7 0 1.556390 -1.068329 0.257607 7 7 0 -1.855452 2.696742 -0.349177 8 7 0 -3.726655 3.486156 0.631579 9 7 0 8.613803 0.927569 -1.746034 10 6 0 -1.497874 -0.216077 -0.101655 11 6 0 -0.873042 -1.582432 0.305175 12 6 0 -1.382064 0.793754 1.068254 13 6 0 -2.971755 -0.418648 -0.466335 14 6 0 -0.802261 -2.536146 -0.888743 15 6 0 0.489373 -1.405806 0.914326 16 6 0 -3.934346 -0.803638 0.467652 17 6 0 -3.417772 -0.208015 -1.772168 18 6 0 2.655990 -0.964102 1.077920 19 6 0 -5.274482 -0.974175 0.158679 20 6 0 -4.752314 -0.367957 -2.134250 21 6 0 -3.261198 2.458878 1.325374 22 6 0 2.411947 -1.233498 2.402316 23 6 0 -5.660319 -0.748647 -1.156141 24 6 0 3.943142 -0.572107 0.491544 25 6 0 -2.836334 3.584687 -0.383259 26 6 0 5.139641 -0.644956 1.221765 27 6 0 3.983049 -0.109404 -0.833019 28 6 0 6.342569 -0.258794 0.652484 29 6 0 5.180591 0.277917 -1.414155 30 6 0 6.368000 0.206177 -0.671375 31 6 0 7.605744 0.603593 -1.263670 32 1 0 -1.530978 -2.008817 1.069282 33 1 0 -0.331588 1.063814 1.198882 34 1 0 -1.765735 0.383479 2.000959 35 1 0 -0.133829 -2.135157 -1.652077 36 1 0 -1.794019 -2.674801 -1.327219 37 1 0 -0.424416 -3.511153 -0.570258 38 1 0 -0.985533 1.225432 -1.277870 39 1 0 -2.686374 0.083505 -2.517739 40 1 0 -5.988707 -1.269870 0.918412 41 1 0 -5.088741 -0.202494 -3.151998 42 1 0 -3.687326 2.036002 2.224068 43 1 0 3.095248 -1.209135 3.239873 44 1 0 -2.900774 4.328129 -1.165671 45 1 0 5.137251 -1.017248 2.241191 46 1 0 3.057619 -0.056131 -1.396355 47 1 0 7.264180 -0.319483 1.222283 48 1 0 5.204271 0.637618 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545606 4.266737 6.301771 0.000000 5 N 4.998341 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332756 8.687276 3.058257 4.821091 7 N 5.869757 4.596700 6.344597 2.787309 1.350838 8 N 7.094581 4.644638 5.845486 4.734548 2.188142 9 N 9.345222 12.817363 15.677278 9.421958 11.092579 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593731 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110095 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255238 9.944618 4.298678 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884019 3.516319 5.730083 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040188 5.810471 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623865 11.078870 5.079831 6.603951 25 C 7.016555 5.125749 6.190779 3.986415 2.087559 26 C 4.702747 8.726395 12.394331 6.453842 7.753167 27 C 4.966852 8.027634 10.984762 4.782906 6.665016 28 C 6.077123 9.994905 13.481797 7.370041 8.774404 29 C 6.285556 9.388571 12.192014 5.954232 7.825611 30 C 6.759503 10.295009 13.392455 7.158049 8.809025 31 C 8.184048 11.681374 14.639031 8.382282 10.049101 32 H 2.797425 2.360846 6.092961 3.311170 4.052528 33 H 3.241518 3.883433 7.410397 2.565955 2.075255 34 H 3.293383 2.292777 6.379761 3.357273 2.058590 35 H 4.400750 4.958506 6.931704 2.533496 5.181169 36 H 4.822402 3.917742 5.456413 3.125727 5.120323 37 H 3.893460 4.631577 7.088360 3.855031 5.911125 38 H 5.145126 4.566480 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832820 40 H 6.972945 2.577325 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780835 3.093392 5.749181 4.832937 2.128630 43 H 2.449392 6.824947 11.106640 6.073491 6.613411 44 H 7.958230 6.126447 6.627516 4.578580 3.128744 45 H 4.435289 8.713692 12.651301 6.959298 8.009170 46 H 4.893373 7.393376 10.047600 3.846736 5.986994 47 H 6.780742 10.862271 14.484372 8.413380 9.692607 48 H 7.109461 9.856525 12.292799 6.111108 8.123780 6 7 8 9 10 6 N 0.000000 7 N 5.117090 0.000000 8 N 6.985253 2.255318 0.000000 9 N 7.602976 10.709177 12.825222 0.000000 10 C 3.191227 2.945105 4.383107 10.308148 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571977 2.419622 3.596779 10.385349 1.549793 13 C 4.631445 3.311421 4.125867 11.733502 1.531781 14 C 3.005302 5.365021 6.865245 10.069484 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501124 4.152309 4.297946 12.858986 2.570162 17 C 5.440811 3.592124 4.418179 12.085074 2.544934 18 C 1.375826 5.982599 7.793727 6.859203 4.382411 19 C 6.832238 5.042154 4.744888 14.146696 3.860733 20 C 6.783159 4.579374 4.853450 13.434365 3.840038 21 C 6.065515 2.199277 1.324123 12.360990 3.507293 22 C 2.314959 6.420919 7.943116 7.768013 4.753074 23 C 7.360827 5.196047 4.986838 14.384305 4.326838 24 C 2.448988 6.709387 8.678415 5.391739 5.484824 25 C 6.430964 1.323532 1.353616 11.833134 4.039379 26 C 3.734773 7.909875 9.799265 4.832232 6.781738 27 C 2.828016 6.495895 8.632070 4.832472 5.530532 28 C 4.870193 8.771891 10.743108 3.509821 7.876744 29 C 4.212125 7.516036 9.685911 3.509862 6.824117 30 C 5.063493 8.598365 10.693831 2.592089 7.897775 31 C 6.457885 9.733026 11.845860 1.163537 9.214011 32 H 3.327939 4.925403 5.933574 10.930002 2.141519 33 H 2.999416 2.717554 4.209044 9.418658 2.165580 34 H 4.022878 3.298845 3.917526 11.048565 2.202772 35 H 2.764390 5.292332 7.051428 9.268774 2.819095 36 H 4.039513 5.460203 6.747545 11.021580 2.763157 37 H 3.252129 6.374535 7.830168 10.137756 3.497060 38 H 3.752387 1.945246 4.033686 9.615360 1.929747 39 H 5.199068 3.496012 4.751676 11.357903 2.709196 40 H 7.576660 5.867247 5.274366 15.005376 4.724257 41 H 7.518833 5.168707 5.456819 13.820762 4.711593 42 H 6.403156 3.227062 2.154185 12.973361 3.908267 43 H 3.358842 7.255797 8.682587 7.738166 5.766172 44 H 7.142395 2.102567 2.149676 12.020238 4.873405 45 H 4.093871 8.330764 10.071759 5.636194 7.082068 46 H 2.452309 5.728277 7.917493 5.653417 4.738601 47 H 5.836971 9.733179 11.646041 3.491064 8.862115 48 H 4.845920 7.644760 9.863934 3.491079 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486805 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404093 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401067 22 C 3.912916 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522071 24 C 4.924542 5.527747 6.982612 5.318034 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135884 26 C 6.153970 6.680276 8.288283 6.583087 4.722118 27 C 5.200664 5.763243 6.971326 5.365759 4.115780 28 C 7.344228 7.807092 9.382641 7.655737 5.970268 29 C 6.562275 7.035402 8.236766 6.632460 5.501297 30 C 7.522330 7.964612 9.362877 7.679858 6.298507 31 C 8.895492 9.287342 10.656651 8.982932 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076983 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636354 6.479508 41 H 5.623912 5.704603 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711551 6.238408 5.568329 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339654 6.867094 8.570006 6.883410 4.849156 46 H 4.546965 5.148532 6.111440 4.615930 3.709010 47 H 8.285559 8.718976 10.374759 8.627716 6.868255 48 H 7.027567 7.463053 8.476443 6.967856 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090427 6.840405 4.147330 4.709928 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880925 7.709735 1.467738 9.232391 9.085561 25 C 4.602942 4.080652 7.279571 5.198220 4.728672 26 C 9.106651 9.076556 2.508199 10.473418 10.449417 27 C 8.053499 7.460823 2.478564 9.350571 8.835531 28 C 10.293008 10.057126 3.777475 11.649528 11.440027 29 C 9.369794 8.619522 3.758545 10.646600 9.979894 30 C 10.414194 9.856198 4.267154 11.731565 11.230806 31 C 11.753784 11.065043 5.695680 13.054220 12.426721 32 H 2.755102 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612852 5.446800 5.718614 34 H 2.909150 4.161199 4.713771 4.189097 5.155993 35 H 4.550837 3.809539 4.075210 5.572525 4.968490 36 H 3.362114 2.986569 5.339828 4.148933 3.837231 37 H 4.552747 4.616871 4.323524 5.521843 5.572832 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591097 7.109989 3.980712 5.090006 43 H 7.567353 8.279024 2.219692 8.921959 9.548456 44 H 5.483708 4.605619 7.994939 5.958425 5.139997 45 H 9.245807 9.484215 2.740927 10.618046 10.833723 46 H 7.274672 6.488065 2.666037 8.525541 7.850909 47 H 11.234360 11.094289 4.655296 12.600711 12.476569 48 H 9.697095 8.688952 4.628185 10.915322 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711891 8.835111 0.000000 24 C 7.860321 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229725 8.000344 0.000000 26 C 8.956484 3.029916 11.059129 1.403617 9.169632 27 C 7.983348 3.768201 9.669932 1.403621 7.768692 28 C 10.003542 4.411547 12.148268 2.425143 10.004867 29 C 9.139223 4.951284 10.892463 2.426007 8.733188 30 C 10.088762 5.212542 12.075891 2.799651 9.809032 31 C 11.324118 6.617392 13.335237 4.228203 10.894909 32 H 4.797868 4.233765 4.857159 5.688929 5.924619 33 H 3.247278 3.775299 6.101354 4.631401 3.889951 34 H 2.645771 4.497637 5.139726 5.981869 4.132603 35 H 6.304823 4.871556 5.719306 4.864146 6.452135 36 H 5.961839 5.803183 4.322918 6.375283 6.415502 37 H 6.876192 4.697751 5.948898 5.370380 7.496884 38 H 3.671092 5.579694 5.075966 5.536588 3.129197 39 H 4.554375 7.206547 3.375023 7.309999 4.103263 40 H 4.637724 8.530785 2.164090 9.965476 5.932834 41 H 5.519934 9.390085 2.146725 9.746123 5.204036 42 H 1.080769 6.922611 4.803415 8.247903 3.149725 43 H 7.584460 1.081201 9.808005 2.945852 8.443428 44 H 3.135173 8.478635 5.778308 8.578919 1.081216 45 H 9.135432 2.738614 11.322612 2.164559 9.573067 46 H 7.325334 4.029018 8.748698 2.148149 7.001471 47 H 10.886390 5.076619 13.148527 3.409852 10.947177 48 H 9.441569 5.892847 11.027416 3.411071 8.806703 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731907 4.911329 6.825850 6.150587 7.008415 34 H 7.024887 6.428288 8.244726 7.741163 8.563320 35 H 6.187822 4.660816 7.125691 5.841454 6.979785 36 H 7.661150 6.340348 8.715525 7.574384 8.680364 37 H 6.510389 5.573750 7.606907 6.818014 7.743752 38 H 6.874902 5.163961 7.722065 6.239988 7.448568 39 H 8.704082 6.881620 9.575453 7.946372 9.241525 40 H 11.150007 10.190687 12.375515 11.514762 12.545690 41 H 11.133075 9.363957 12.047909 10.426412 11.729340 42 H 9.279412 8.531307 10.408399 9.745126 10.622685 43 H 2.927559 4.311154 4.259440 5.312247 5.292625 44 H 9.750882 8.196913 10.477831 9.042922 10.156032 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323293 3.300968 0.000000 34 H 9.926272 2.578025 1.778472 0.000000 35 H 8.219038 3.061663 4.289579 4.727718 0.000000 36 H 9.955272 2.501188 4.743114 4.520027 1.775663 37 H 9.049609 2.483865 4.905996 4.855765 1.774300 38 H 8.613764 4.033237 2.566723 3.473949 3.486974 39 H 10.381275 4.310390 4.507693 4.621276 3.491034 40 H 13.895339 4.521078 6.125989 4.662506 6.452576 41 H 12.859452 5.808587 6.569946 6.159440 5.525948 42 H 11.905862 4.726936 3.641034 2.544233 6.711960 43 H 6.626648 5.172323 4.590768 5.263125 5.934276 44 H 11.147587 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842651 5.943520 7.047763 6.647671 46 H 4.597639 5.563054 4.413191 5.916058 3.817470 47 H 2.673705 8.957235 7.720735 9.090646 8.141814 48 H 2.673388 8.041603 6.637275 8.267337 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133989 4.672334 2.394604 0.000000 40 H 4.961058 6.180682 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195799 7.016108 4.496697 5.224834 4.234369 43 H 6.849193 5.674894 6.556669 8.261245 9.376093 44 H 7.091688 8.242647 3.647940 4.459921 6.724309 45 H 7.970165 6.712373 7.409582 9.223241 11.207163 46 H 5.513674 4.974352 4.243056 5.854097 9.416333 47 H 9.700435 8.515543 8.757585 10.637842 13.290394 48 H 7.821876 7.237571 6.324937 7.910479 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989734 0.000000 43 H 10.432977 7.587232 0.000000 44 H 5.409181 4.166874 9.274826 0.000000 45 H 11.589703 9.337869 2.281220 10.236680 0.000000 46 H 8.334679 7.935916 4.777599 7.401176 4.298879 47 H 13.105062 11.246660 4.716158 11.429301 2.459446 48 H 10.351900 10.136554 6.332090 8.996118 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696721988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154136535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2807 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 1 cycles NFock= 1 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 0.000001273 -0.000001729 -0.000001403 2 9 0.000000853 -0.000001225 0.000001069 3 9 -0.000000654 0.000000883 0.000002687 4 8 -0.000000528 0.000000770 0.000000581 5 7 0.000000313 -0.000000582 0.000002460 6 7 0.000000082 -0.000000199 -0.000001423 7 7 -0.000000096 0.000000327 0.000002562 8 7 0.000000349 -0.000000586 0.000004097 9 7 -0.000000848 0.000001195 -0.000003394 10 6 -0.000000033 0.000000025 0.000000566 11 6 0.000000193 -0.000000252 -0.000000613 12 6 0.000000551 -0.000000825 0.000001195 13 6 -0.000000177 0.000000267 0.000001188 14 6 -0.000000383 0.000000584 -0.000001249 15 6 0.000000472 -0.000000588 -0.000001139 16 6 0.000000182 -0.000000365 0.000001298 17 6 -0.000000849 0.000001127 0.000001448 18 6 0.000000562 -0.000000688 -0.000001842 19 6 0.000000077 -0.000000184 0.000001813 20 6 -0.000001003 0.000001340 0.000002038 21 6 0.000000450 -0.000000823 0.000003140 22 6 0.000001115 -0.000001563 -0.000001880 23 6 -0.000000507 0.000000674 0.000002229 24 6 0.000000253 -0.000000284 -0.000002206 25 6 -0.000000272 0.000000210 0.000003736 26 6 0.000000585 -0.000000697 -0.000002765 27 6 -0.000000383 0.000000516 -0.000001936 28 6 0.000000301 -0.000000322 -0.000003088 29 6 -0.000000659 0.000000909 -0.000002252 30 6 -0.000000340 0.000000483 -0.000002802 31 6 -0.000000493 0.000000945 -0.000003183 32 1 0.000000529 -0.000000735 -0.000000577 33 1 0.000000566 -0.000000789 0.000000884 34 1 0.000000936 -0.000001345 0.000001112 35 1 -0.000000744 0.000001072 -0.000001315 36 1 -0.000000583 0.000000837 -0.000000891 37 1 -0.000000216 0.000000354 -0.000002090 38 1 -0.000000611 0.000000830 0.000001300 39 1 -0.000001167 0.000001617 0.000001345 40 1 0.000000467 -0.000000689 0.000001999 41 1 -0.000001459 0.000002008 0.000002280 42 1 0.000001056 -0.000001531 0.000003071 43 1 0.000001545 -0.000002111 -0.000002217 44 1 -0.000000576 0.000000714 0.000004243 45 1 0.000001067 -0.000001394 -0.000003041 46 1 -0.000000643 0.000000908 -0.000001455 47 1 0.000000589 -0.000000708 -0.000003571 48 1 -0.000001137 0.000001615 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000070 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= 2.55D-11 DEPred=-5.68D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 7.11D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.45149955D-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: 0.53725 0.46275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 -0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.374299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632781 2.627176 2 9 0 -3.562662 -1.018520 1.751299 3 9 0 -6.953584 -0.906314 -1.481008 4 8 0 -0.769909 0.275814 -1.203405 5 7 0 -2.139057 1.986199 0.764145 6 7 0 1.556394 -1.068322 0.257608 7 7 0 -1.855466 2.696749 -0.349165 8 7 0 -3.726677 3.486152 0.631586 9 7 0 8.613815 0.927529 -1.746048 10 6 0 -1.497876 -0.216069 -0.101649 11 6 0 -0.873038 -1.582422 0.305178 12 6 0 -1.382075 0.793759 1.068263 13 6 0 -2.971755 -0.418646 -0.466335 14 6 0 -0.802254 -2.536134 -0.888742 15 6 0 0.489376 -1.405793 0.914329 16 6 0 -3.934346 -0.803647 0.467646 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655994 -0.964092 1.077921 19 6 0 -5.274481 -0.974191 0.158668 20 6 0 -4.752308 -0.367957 -2.134256 21 6 0 -3.261218 2.458874 1.325379 22 6 0 2.411950 -1.233477 2.402319 23 6 0 -5.660315 -0.748658 -1.156152 24 6 0 3.943146 -0.572105 0.491542 25 6 0 -2.836352 3.584689 -0.383249 26 6 0 5.139646 -0.644958 1.221763 27 6 0 3.983055 -0.109408 -0.833022 28 6 0 6.342576 -0.258806 0.652478 29 6 0 5.180599 0.277903 -1.414162 30 6 0 6.368008 0.206159 -0.671383 31 6 0 7.605754 0.603563 -1.263681 32 1 0 -1.530973 -2.008811 1.069284 33 1 0 -0.331602 1.063823 1.198896 34 1 0 -1.765749 0.383480 2.000966 35 1 0 -0.133826 -2.135140 -1.652076 36 1 0 -1.794012 -2.674794 -1.327216 37 1 0 -0.424404 -3.511140 -0.570259 38 1 0 -0.985538 1.225446 -1.277859 39 1 0 -2.686370 0.083518 -2.517736 40 1 0 -5.988706 -1.269894 0.918398 41 1 0 -5.088733 -0.202491 -3.152004 42 1 0 -3.687348 2.035994 2.224070 43 1 0 3.095250 -1.209109 3.239877 44 1 0 -2.900792 4.328134 -1.165659 45 1 0 5.137255 -1.017246 2.241190 46 1 0 3.057625 -0.056132 -1.396358 47 1 0 7.264187 -0.319499 1.222277 48 1 0 5.204280 0.637599 -2.437889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771163 4.686016 0.000000 4 O 4.545598 4.266737 6.301771 0.000000 5 N 4.998333 3.468351 6.048720 2.944696 0.000000 6 N 2.562171 5.332760 8.687276 3.058259 4.821104 7 N 5.869747 4.596704 6.344599 2.787308 1.350838 8 N 7.094574 4.644645 5.845489 4.734547 2.188142 9 N 9.345222 12.817377 15.677281 9.421968 11.092615 10 C 3.815763 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105371 6.373431 2.395725 3.814251 12 C 3.593723 2.916480 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423566 2.826791 14 C 3.952750 4.110088 6.391084 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330798 17 C 6.233271 3.618390 3.615853 2.751134 3.589225 18 C 2.536732 6.255245 9.944619 4.298677 5.638722 19 C 6.554762 2.338538 2.347879 4.869180 4.354468 20 C 7.394408 4.115340 2.358427 4.140099 4.557616 21 C 5.884014 3.516325 5.730084 4.167387 1.340765 22 C 1.712524 6.013819 10.143988 5.040182 5.810473 23 C 7.505985 3.595308 1.342733 4.996783 4.854507 24 C 3.975730 7.623873 11.078871 5.079834 6.603971 25 C 7.016546 5.125754 6.190783 3.986414 2.087559 26 C 4.702747 8.726404 12.394333 6.453844 7.753187 27 C 4.966852 8.027643 10.984763 4.782913 6.665041 28 C 6.077123 9.994915 13.481800 7.370046 8.774430 29 C 6.285556 9.388582 12.192016 5.954240 7.825641 30 C 6.759503 10.295021 13.392458 7.158056 8.809055 31 C 8.184048 11.681387 14.639034 8.382291 10.049135 32 H 2.797426 2.360843 6.092963 3.311170 4.052528 33 H 3.241506 3.883434 7.410397 2.565955 2.075254 34 H 3.293380 2.292779 6.379760 3.357273 2.058590 35 H 4.400755 4.958500 6.931694 2.533496 5.181169 36 H 4.822405 3.917732 5.456405 3.125732 5.120323 37 H 3.893467 4.631572 7.088355 3.855031 5.911126 38 H 5.145116 4.566481 6.340603 0.976647 2.465589 39 H 6.426992 4.495224 4.501521 2.331794 3.832817 40 H 6.972948 2.577324 2.611576 5.841840 5.044376 41 H 8.347114 5.199728 2.601012 4.762148 5.369094 42 H 5.780832 3.093398 5.749181 4.832936 2.128630 43 H 2.449392 6.824953 11.106642 6.073484 6.613411 44 H 7.958220 6.126453 6.627520 4.578579 3.128744 45 H 4.435289 8.713700 12.651303 6.959299 8.009187 46 H 4.893373 7.393385 10.047601 3.846744 5.987019 47 H 6.780742 10.862282 14.484375 8.413384 9.692632 48 H 7.109461 9.856536 12.292801 6.111119 8.123813 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985265 2.255318 0.000000 9 N 7.602976 10.709213 12.825265 0.000000 10 C 3.191233 2.945105 4.383107 10.308159 0.000000 11 C 2.483687 4.438990 5.825825 10.025356 1.556551 12 C 3.571990 2.419622 3.596779 10.385377 1.549793 13 C 4.631447 3.311422 4.125867 11.733511 1.531781 14 C 3.005297 5.365022 6.865243 10.069473 2.546783 15 C 1.297573 4.891375 6.464222 8.861631 2.529195 16 C 5.501127 4.152312 4.297950 12.858995 2.570162 17 C 5.440812 3.592123 4.418176 12.085079 2.544934 18 C 1.375826 5.982608 7.793739 6.859203 4.382414 19 C 6.832240 5.042158 4.744893 14.146704 3.860733 20 C 6.783159 4.579374 4.853448 13.434368 3.840038 21 C 6.065528 2.199277 1.324123 12.361030 3.507293 22 C 2.314959 6.420917 7.943118 7.768013 4.753074 23 C 7.360828 5.196050 4.986840 14.384309 4.326838 24 C 2.448988 6.709403 8.678436 5.391740 5.484830 25 C 6.430974 1.323532 1.353616 11.833175 4.039379 26 C 3.734772 7.909893 9.799288 4.832232 6.781744 27 C 2.828016 6.495919 8.632097 4.832472 5.530541 28 C 4.870193 8.771915 10.743137 3.509821 7.876752 29 C 4.212125 7.516066 9.685944 3.509862 6.824128 30 C 5.063493 8.598394 10.693865 2.592089 7.897785 31 C 6.457885 9.733060 11.845900 1.163537 9.214022 32 H 3.327939 4.925403 5.933575 10.930001 2.141519 33 H 2.999433 2.717554 4.209044 9.418691 2.165580 34 H 4.022892 3.298845 3.917526 11.048595 2.202772 35 H 2.764387 5.292331 7.051426 9.268764 2.819093 36 H 4.039510 5.460204 6.747544 11.021571 2.763157 37 H 3.252120 6.374536 7.830168 10.137734 3.497060 38 H 3.752392 1.945245 4.033685 9.615379 1.929747 39 H 5.199069 3.496008 4.751671 11.357906 2.709197 40 H 7.576662 5.867252 5.274373 15.005384 4.724256 41 H 7.518832 5.168705 5.456815 13.820763 4.711593 42 H 6.403170 3.227062 2.154185 12.973401 3.908267 43 H 3.358842 7.255793 8.682588 7.738167 5.766171 44 H 7.142404 2.102567 2.149676 12.020280 4.873405 45 H 4.093870 8.330777 10.071778 5.636194 7.082072 46 H 2.452310 5.728300 7.917517 5.653417 4.738611 47 H 5.836970 9.733203 11.646071 3.491064 8.862123 48 H 4.845920 7.644794 9.863970 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892068 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395396 3.827702 4.486806 17 C 3.560904 3.635332 1.395886 3.611306 4.890577 18 C 3.665178 4.404104 5.861211 4.277681 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829181 20 C 4.740728 4.792096 2.440266 4.674957 6.151929 21 C 4.803778 2.523864 3.402080 5.991572 5.401071 22 C 3.912916 4.503778 6.154462 4.781119 2.437231 23 C 5.074314 5.062648 2.795194 5.183371 6.522072 24 C 4.924541 5.527764 6.982617 5.318028 3.578032 25 C 5.570240 3.465703 4.006486 6.469741 6.135885 26 C 6.153969 6.680293 8.288287 6.583081 4.722117 27 C 5.200665 5.763265 6.971332 5.365751 4.115780 28 C 7.344227 7.807113 9.382647 7.655729 5.970268 29 C 6.562276 7.035427 8.236773 6.632451 5.501298 30 C 7.522330 7.964637 9.362884 7.679849 6.298507 31 C 8.895492 9.287369 10.656659 8.982922 7.708702 32 H 1.094781 2.806523 2.638675 2.154754 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861018 4.219345 3.076989 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786091 3.728871 39 H 3.745981 3.881368 2.131164 3.614705 4.907391 40 H 5.161760 5.049967 3.426967 5.636346 6.479509 41 H 5.623913 5.704602 3.426535 5.379791 7.007018 42 H 4.969449 2.862397 3.711551 6.238407 5.568334 43 H 4.949660 5.364124 7.153278 5.830696 3.498204 44 H 6.419488 4.448451 4.798543 7.183225 6.978360 45 H 6.339653 6.867108 8.570009 6.883405 4.849155 46 H 4.546966 5.148554 6.111446 4.615923 3.709011 47 H 8.285559 8.718997 10.374765 8.627708 6.868255 48 H 7.027567 7.463080 8.476451 6.967847 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751686 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439891 4.090424 6.840418 4.147333 4.709925 22 C 6.648547 7.243173 1.373374 8.011392 8.523862 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880931 7.709736 1.467738 9.232396 9.085561 25 C 4.602946 4.080650 7.279580 5.198224 4.728671 26 C 9.106657 9.076557 2.508199 10.473423 10.449418 27 C 8.053506 7.460825 2.478564 9.350576 8.835532 28 C 10.293015 10.057129 3.777475 11.649534 11.440029 29 C 9.369801 8.619525 3.758545 10.646606 9.979896 30 C 10.414202 9.856201 4.267154 11.731571 11.230808 31 C 11.753793 11.065048 5.695680 13.054227 12.426724 32 H 2.755103 3.857038 4.315346 3.989174 4.830328 33 H 4.123341 4.468692 3.612866 5.446800 5.718614 34 H 2.909150 4.161198 4.713785 4.189096 5.155992 35 H 4.550830 3.809533 4.075209 5.572516 4.968482 36 H 3.362105 2.986570 5.339826 4.148923 3.837229 37 H 4.552742 4.616871 4.323517 5.521838 5.572831 38 H 3.982396 2.866162 4.858449 5.029617 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348073 4.591094 7.110004 3.980715 5.090003 43 H 7.567356 8.279022 2.219692 8.921963 9.548456 44 H 5.483712 4.605617 7.994947 5.958430 5.139997 45 H 9.245812 9.484216 2.740927 10.618051 10.833724 46 H 7.274679 6.488068 2.666037 8.525545 7.850910 47 H 11.234367 11.094292 4.655296 12.600717 12.476571 48 H 9.697103 8.688956 4.628185 10.915329 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711892 8.835113 0.000000 24 C 7.860342 2.536345 9.745385 0.000000 25 C 2.089828 7.649757 5.229727 8.000362 0.000000 26 C 8.956507 3.029917 11.059131 1.403617 9.169652 27 C 7.983374 3.768201 9.669935 1.403621 7.768717 28 C 10.003571 4.411548 12.148271 2.425143 10.004894 29 C 9.139255 4.951284 10.892466 2.426007 8.733219 30 C 10.088794 5.212542 12.075895 2.799651 9.809064 31 C 11.324155 6.617393 13.335241 4.228203 10.894946 32 H 4.797868 4.233765 4.857161 5.688928 5.924619 33 H 3.247278 3.775300 6.101354 4.631423 3.889951 34 H 2.645771 4.497644 5.139725 5.981888 4.132604 35 H 6.304822 4.871558 5.719297 4.864142 6.452133 36 H 5.961837 5.803184 4.322911 6.375279 6.415503 37 H 6.876192 4.697751 5.948894 5.370367 7.496883 38 H 3.671091 5.579689 5.075967 5.536596 3.129196 39 H 4.554371 7.206544 3.375023 7.309999 4.103258 40 H 4.637729 8.530789 2.164090 9.965481 5.932841 41 H 5.519930 9.390084 2.146725 9.746122 5.204033 42 H 1.080769 6.922618 4.803414 8.247926 3.149725 43 H 7.584463 1.081201 9.808007 2.945852 8.443426 44 H 3.135173 8.478632 5.778311 8.578936 1.081216 45 H 9.135451 2.738615 11.322614 2.164559 9.573082 46 H 7.325359 4.029018 8.748701 2.148149 7.001495 47 H 10.886419 5.076619 13.148530 3.409852 10.947204 48 H 9.441603 5.892847 11.027419 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134412 8.076449 7.512774 8.386294 33 H 5.731928 4.911357 6.825875 6.150618 7.008445 34 H 7.024907 6.428310 8.244749 7.741188 8.563346 35 H 6.187818 4.660809 7.125685 5.841446 6.979777 36 H 7.661145 6.340342 8.715519 7.574377 8.680357 37 H 6.510375 5.573735 7.606891 6.817996 7.743733 38 H 6.874910 5.163974 7.722076 6.240005 7.448584 39 H 8.704082 6.881621 9.575454 7.946374 9.241527 40 H 11.150013 10.190693 12.375522 11.514768 12.545698 41 H 11.133074 9.363957 12.047908 10.426411 11.729339 42 H 9.279436 8.531334 10.408429 9.745158 10.622718 43 H 2.927560 4.311154 4.259441 5.312246 5.292625 44 H 9.750901 8.196937 10.477857 9.042954 10.156065 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323325 3.300966 0.000000 34 H 9.926300 2.578024 1.778472 0.000000 35 H 8.219029 3.061663 4.289583 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520025 1.775663 37 H 9.049589 2.483866 4.905998 4.855766 1.774300 38 H 8.613782 4.033237 2.566723 3.473949 3.486974 39 H 10.381278 4.310394 4.507692 4.621275 3.491031 40 H 13.895347 4.521078 6.125989 4.662506 6.452566 41 H 12.859452 5.808591 6.569946 6.159438 5.525941 42 H 11.905899 4.726937 3.641034 2.544233 6.711958 43 H 6.626648 5.172324 4.590766 5.263131 5.934278 44 H 11.147625 6.857715 4.779915 5.184219 7.047454 45 H 4.583081 6.842649 5.943536 7.047781 6.647669 46 H 4.597639 5.563055 4.413219 5.916080 3.817463 47 H 2.673705 8.957233 7.720760 9.090670 8.141809 48 H 2.673388 8.041604 6.637308 8.267364 6.066379 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133995 4.672336 2.394603 0.000000 40 H 4.961046 6.180675 6.006826 4.954207 0.000000 41 H 4.505255 6.274435 4.731558 2.501089 4.303193 42 H 6.195795 7.016108 4.496696 5.224830 4.234374 43 H 6.849194 5.674896 6.556662 8.261242 9.376098 44 H 7.091690 8.242646 3.647940 4.459916 6.724316 45 H 7.970161 6.712362 7.409586 9.223241 11.207169 46 H 5.513670 4.974338 4.243070 5.854098 9.416338 47 H 9.700428 8.515526 8.757596 10.637843 13.290401 48 H 7.821869 7.237552 6.324956 7.910482 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989731 0.000000 43 H 10.432976 7.587238 0.000000 44 H 5.409179 4.166874 9.274822 0.000000 45 H 11.589703 9.337890 2.281222 10.236695 0.000000 46 H 8.334678 7.935941 4.777598 7.401199 4.298879 47 H 13.105062 11.246691 4.716158 11.429327 2.459446 48 H 10.351900 10.136588 6.332090 8.996155 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1690347304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1147761948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001243 -0.000001729 -0.000001426 2 9 0.000000831 -0.000001186 0.000000989 3 9 -0.000000656 0.000000893 0.000002708 4 8 -0.000000617 0.000000747 0.000000563 5 7 0.000000416 -0.000000558 0.000002253 6 7 0.000000216 -0.000000118 -0.000001410 7 7 -0.000000222 0.000000123 0.000002695 8 7 0.000000215 -0.000000439 0.000004001 9 7 -0.000000783 0.000001257 -0.000003414 10 6 0.000000014 0.000000032 0.000000577 11 6 0.000000130 -0.000000149 -0.000000544 12 6 0.000000462 -0.000000674 0.000001189 13 6 -0.000000209 0.000000264 0.000001127 14 6 -0.000000360 0.000000526 -0.000001303 15 6 0.000000432 -0.000000674 -0.000001094 16 6 0.000000252 -0.000000380 0.000001413 17 6 -0.000000830 0.000001099 0.000001497 18 6 0.000000493 -0.000000698 -0.000001849 19 6 0.000000137 -0.000000167 0.000001903 20 6 -0.000000962 0.000001334 0.000002014 21 6 0.000000643 -0.000000915 0.000003200 22 6 0.000001198 -0.000001590 -0.000001950 23 6 -0.000000584 0.000000690 0.000002122 24 6 0.000000241 -0.000000304 -0.000002188 25 6 -0.000000190 0.000000196 0.000003809 26 6 0.000000581 -0.000000777 -0.000002819 27 6 -0.000000373 0.000000587 -0.000001910 28 6 0.000000329 -0.000000380 -0.000003092 29 6 -0.000000665 0.000000969 -0.000002223 30 6 -0.000000290 0.000000510 -0.000002842 31 6 -0.000000655 0.000000881 -0.000003114 32 1 0.000000534 -0.000000733 -0.000000585 33 1 0.000000566 -0.000000814 0.000000891 34 1 0.000000943 -0.000001357 0.000001103 35 1 -0.000000739 0.000001068 -0.000001313 36 1 -0.000000583 0.000000842 -0.000000891 37 1 -0.000000220 0.000000357 -0.000002075 38 1 -0.000000592 0.000000820 0.000001298 39 1 -0.000001159 0.000001610 0.000001346 40 1 0.000000439 -0.000000681 0.000001998 41 1 -0.000001470 0.000002001 0.000002281 42 1 0.000001017 -0.000001524 0.000003123 43 1 0.000001534 -0.000002105 -0.000002221 44 1 -0.000000575 0.000000711 0.000004228 45 1 0.000001068 -0.000001425 -0.000003047 46 1 -0.000000640 0.000000937 -0.000001435 47 1 0.000000583 -0.000000731 -0.000003594 48 1 -0.000001138 0.000001655 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001463 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 0.000000024 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= -4.09D-11 DEPred=-6.37D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.32906685D-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: 0.87215 0.12785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 -0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.696336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632814 2.627169 2 9 0 -3.562658 -1.018506 1.751305 3 9 0 -6.953593 -0.906290 -1.480989 4 8 0 -0.769910 0.275796 -1.203418 5 7 0 -2.139037 1.986195 0.764135 6 7 0 1.556389 -1.068331 0.257606 7 7 0 -1.855447 2.696740 -0.349178 8 7 0 -3.726648 3.486157 0.631581 9 7 0 8.613799 0.927578 -1.746031 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582435 0.305173 12 6 0 -1.382061 0.793752 1.068253 13 6 0 -2.971755 -0.418648 -0.466335 14 6 0 -0.802262 -2.536149 -0.888745 15 6 0 0.489373 -1.405811 0.914325 16 6 0 -3.934346 -0.803637 0.467652 17 6 0 -3.417773 -0.208014 -1.772168 18 6 0 2.655989 -0.964105 1.077919 19 6 0 -5.274483 -0.974172 0.158681 20 6 0 -4.752315 -0.367954 -2.134249 21 6 0 -3.261191 2.458878 1.325375 22 6 0 2.411946 -1.233505 2.402315 23 6 0 -5.660321 -0.748643 -1.156139 24 6 0 3.943140 -0.572107 0.491544 25 6 0 -2.836328 3.584687 -0.383258 26 6 0 5.139637 -0.644946 1.221768 27 6 0 3.983048 -0.109412 -0.833021 28 6 0 6.342566 -0.258781 0.652488 29 6 0 5.180590 0.277911 -1.414157 30 6 0 6.367997 0.206182 -0.671374 31 6 0 7.605741 0.603600 -1.263668 32 1 0 -1.530980 -2.008819 1.069280 33 1 0 -0.331585 1.063810 1.198880 34 1 0 -1.765732 0.383477 2.000958 35 1 0 -0.133830 -2.135160 -1.652079 36 1 0 -1.794021 -2.674803 -1.327222 37 1 0 -0.424419 -3.511157 -0.570260 38 1 0 -0.985532 1.225429 -1.277872 39 1 0 -2.686375 0.083504 -2.517739 40 1 0 -5.988708 -1.269865 0.918414 41 1 0 -5.088743 -0.202491 -3.151997 42 1 0 -3.687319 2.036003 2.224070 43 1 0 3.095247 -1.209143 3.239872 44 1 0 -2.900767 4.328129 -1.165670 45 1 0 5.137248 -1.017231 2.241197 46 1 0 3.057619 -0.056146 -1.396360 47 1 0 7.264175 -0.319462 1.222290 48 1 0 5.204270 0.637606 -2.437885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545608 4.266737 6.301770 0.000000 5 N 4.998342 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821087 7 N 5.869758 4.596699 6.344597 2.787308 1.350838 8 N 7.094582 4.644638 5.845487 4.734548 2.188142 9 N 9.345222 12.817360 15.677277 9.421955 11.092569 10 C 3.815769 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593732 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110096 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834844 2.983023 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255237 9.944617 4.298678 5.638706 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140098 4.557617 21 C 5.884020 3.516319 5.730084 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040189 5.810469 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016556 5.125748 6.190780 3.986415 2.087559 26 C 4.702747 8.726392 12.394330 6.453839 7.753156 27 C 4.966852 8.027632 10.984762 4.782906 6.665013 28 C 6.077123 9.994901 13.481796 7.370038 8.774393 29 C 6.285556 9.388569 12.192013 5.954230 7.825607 30 C 6.759503 10.295006 13.392454 7.158047 8.809016 31 C 8.184048 11.681371 14.639030 8.382279 10.049092 32 H 2.797425 2.360847 6.092961 3.311170 4.052529 33 H 3.241519 3.883432 7.410397 2.565955 2.075255 34 H 3.293383 2.292777 6.379761 3.357273 2.058590 35 H 4.400749 4.958508 6.931707 2.533496 5.181169 36 H 4.822401 3.917745 5.456415 3.125726 5.120323 37 H 3.893458 4.631579 7.088361 3.855031 5.911125 38 H 5.145127 4.566480 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832821 40 H 6.972945 2.577325 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762146 5.369097 42 H 5.780835 3.093392 5.749182 4.832937 2.128631 43 H 2.449392 6.824945 11.106639 6.073492 6.613410 44 H 7.958231 6.126447 6.627516 4.578579 3.128744 45 H 4.435289 8.713688 12.651300 6.959296 8.009157 46 H 4.893373 7.393375 10.047600 3.846737 5.986997 47 H 6.780742 10.862267 14.484371 8.413376 9.692593 48 H 7.109461 9.856523 12.292798 6.111108 8.123779 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709167 12.825210 0.000000 10 C 3.191226 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438989 5.825824 10.025356 1.556551 12 C 3.571973 2.419622 3.596779 10.385342 1.549793 13 C 4.631444 3.311421 4.125868 11.733500 1.531781 14 C 3.005303 5.365021 6.865245 10.069486 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501123 4.152309 4.297946 12.858983 2.570162 17 C 5.440811 3.592124 4.418180 12.085073 2.544934 18 C 1.375826 5.982596 7.793723 6.859203 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853451 13.434364 3.840038 21 C 6.065511 2.199277 1.324123 12.360979 3.507293 22 C 2.314959 6.420918 7.943113 7.768013 4.753074 23 C 7.360827 5.196047 4.986839 14.384303 4.326838 24 C 2.448988 6.709380 8.678408 5.391739 5.484821 25 C 6.430960 1.323532 1.353616 11.833122 4.039379 26 C 3.734773 7.909864 9.799253 4.832232 6.781735 27 C 2.828015 6.495893 8.632068 4.832472 5.530531 28 C 4.870194 8.771879 10.743094 3.509821 7.876740 29 C 4.212124 7.516032 9.685906 3.509862 6.824116 30 C 5.063493 8.598356 10.693820 2.592089 7.897772 31 C 6.457885 9.733016 11.845849 1.163537 9.214007 32 H 3.327940 4.925402 5.933575 10.930002 2.141519 33 H 2.999411 2.717554 4.209044 9.418649 2.165580 34 H 4.022874 3.298845 3.917526 11.048558 2.202772 35 H 2.764391 5.292331 7.051429 9.268776 2.819095 36 H 4.039514 5.460202 6.747546 11.021582 2.763157 37 H 3.252132 6.374535 7.830169 10.137761 3.497060 38 H 3.752385 1.945246 4.033686 9.615355 1.929747 39 H 5.199068 3.496012 4.751677 11.357901 2.709196 40 H 7.576660 5.867247 5.274366 15.005373 4.724257 41 H 7.518833 5.168707 5.456820 13.820761 4.711593 42 H 6.403152 3.227062 2.154185 12.973350 3.908267 43 H 3.358842 7.255796 8.682585 7.738167 5.766172 44 H 7.142391 2.102567 2.149676 12.020225 4.873404 45 H 4.093872 8.330751 10.071744 5.636194 7.082064 46 H 2.452307 5.728280 7.917496 5.653417 4.738602 47 H 5.836971 9.733165 11.646024 3.491063 8.862111 48 H 4.845919 7.644759 9.863932 3.491079 7.148809 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404089 5.861207 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440267 4.674961 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503774 6.154460 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183378 6.522072 24 C 4.924542 5.527741 6.982611 5.318035 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135884 26 C 6.153971 6.680267 8.288281 6.583091 4.722118 27 C 5.200663 5.763241 6.971325 5.365757 4.115779 28 C 7.344228 7.807083 9.382638 7.655741 5.970268 29 C 6.562275 7.035399 8.236765 6.632459 5.501297 30 C 7.522330 7.964605 9.362875 7.679860 6.298507 31 C 8.895492 9.287335 10.656648 8.982934 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161763 5.049966 3.426967 5.636357 6.479508 41 H 5.623912 5.704603 3.426535 5.379793 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568328 43 H 4.949659 5.364122 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978359 45 H 6.339655 6.867084 8.570003 6.883417 4.849157 46 H 4.546963 5.148534 6.111441 4.615925 3.709009 47 H 8.285560 8.718966 10.374756 8.627721 6.868256 48 H 7.027565 7.463051 8.476442 6.967854 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090428 6.840400 4.147331 4.709929 22 C 6.648543 7.243174 1.373374 8.011388 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602942 4.080653 7.279567 5.198220 4.728673 26 C 9.106648 9.076554 2.508199 10.473416 10.449416 27 C 8.053498 7.460823 2.478564 9.350570 8.835531 28 C 10.293005 10.057124 3.777476 11.649526 11.440026 29 C 9.369792 8.619521 3.758545 10.646599 9.979893 30 C 10.414192 9.856197 4.267154 11.731563 11.230805 31 C 11.753782 11.065042 5.695680 13.054218 12.426720 32 H 2.755102 3.857034 4.315346 3.989173 4.830324 33 H 4.123340 4.468693 3.612848 5.446800 5.718614 34 H 2.909149 4.161199 4.713767 4.189096 5.155993 35 H 4.550839 3.809540 4.075211 5.572527 4.968492 36 H 3.362116 2.986569 5.339829 4.148936 3.837232 37 H 4.552748 4.616871 4.323527 5.521844 5.572833 38 H 3.982395 2.866162 4.858445 5.029615 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591098 7.109984 3.980713 5.090007 43 H 7.567352 8.279024 2.219692 8.921958 9.548455 44 H 5.483708 4.605620 7.994935 5.958425 5.139998 45 H 9.245804 9.484214 2.740927 10.618044 10.833722 46 H 7.274672 6.488066 2.666037 8.525541 7.850909 47 H 11.234357 11.094287 4.655296 12.600708 12.476567 48 H 9.697094 8.688952 4.628185 10.915321 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536345 9.745382 0.000000 25 C 2.089828 7.649756 5.229725 8.000337 0.000000 26 C 8.956472 3.029916 11.059127 1.403617 9.169620 27 C 7.983345 3.768202 9.669932 1.403621 7.768690 28 C 10.003529 4.411547 12.148266 2.425143 10.004854 29 C 9.139219 4.951285 10.892462 2.426007 8.733183 30 C 10.088752 5.212542 12.075890 2.799651 9.809022 31 C 11.324107 6.617393 13.335236 4.228203 10.894897 32 H 4.797868 4.233765 4.857158 5.688929 5.924619 33 H 3.247278 3.775298 6.101354 4.631395 3.889951 34 H 2.645771 4.497634 5.139726 5.981863 4.132603 35 H 6.304824 4.871556 5.719308 4.864148 6.452135 36 H 5.961840 5.803183 4.322920 6.375284 6.415503 37 H 6.876193 4.697751 5.948899 5.370383 7.496884 38 H 3.671092 5.579694 5.075966 5.536585 3.129197 39 H 4.554376 7.206547 3.375023 7.309998 4.103264 40 H 4.637724 8.530784 2.164090 9.965474 5.932834 41 H 5.519935 9.390085 2.146725 9.746123 5.204037 42 H 1.080769 6.922608 4.803416 8.247896 3.149725 43 H 7.584457 1.081201 9.808004 2.945852 8.443427 44 H 3.135173 8.478633 5.778308 8.578913 1.081216 45 H 9.135417 2.738613 11.322611 2.164559 9.573052 46 H 7.325336 4.029019 8.748699 2.148149 7.001475 47 H 10.886374 5.076618 13.148525 3.409852 10.947160 48 H 9.441567 5.892848 11.027415 3.411071 8.806701 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134412 8.076452 7.512774 8.386295 33 H 5.731897 4.911327 6.825839 6.150583 7.008407 34 H 7.024878 6.428285 8.244717 7.741159 8.563314 35 H 6.187826 4.660815 7.125694 5.841453 6.979786 36 H 7.661154 6.340346 8.715529 7.574382 8.680366 37 H 6.510396 5.573749 7.606914 6.818015 7.743756 38 H 6.874897 5.163960 7.722058 6.239986 7.448563 39 H 8.704081 6.881620 9.575451 7.946371 9.241524 40 H 11.150005 10.190687 12.375513 11.514760 12.545688 41 H 11.133074 9.363957 12.047908 10.426412 11.729339 42 H 9.279400 8.531304 10.408386 9.745122 10.622675 43 H 2.927558 4.311156 4.259440 5.312248 5.292626 44 H 9.750869 8.196911 10.477817 9.042917 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323285 3.300969 0.000000 34 H 9.926265 2.578025 1.778472 0.000000 35 H 8.219040 3.061663 4.289578 4.727717 0.000000 36 H 9.955274 2.501188 4.743114 4.520028 1.775663 37 H 9.049614 2.483865 4.905995 4.855765 1.774300 38 H 8.613759 4.033237 2.566723 3.473949 3.486974 39 H 10.381273 4.310390 4.507693 4.621276 3.491035 40 H 13.895337 4.521078 6.125989 4.662506 6.452578 41 H 12.859451 5.808586 6.569946 6.159440 5.525950 42 H 11.905851 4.726937 3.641034 2.544233 6.711961 43 H 6.626649 5.172323 4.590767 5.263123 5.934275 44 H 11.147575 6.857714 4.779914 5.184219 7.047457 45 H 4.583081 6.842653 5.943508 7.047753 6.647677 46 H 4.597639 5.563052 4.413193 5.916059 3.817464 47 H 2.673705 8.957237 7.720722 9.090636 8.141819 48 H 2.673388 8.041602 6.637273 8.267335 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133988 4.672334 2.394605 0.000000 40 H 4.961061 6.180683 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224835 4.234370 43 H 6.849193 5.674894 6.556669 8.261245 9.376091 44 H 7.091688 8.242647 3.647940 4.459922 6.724308 45 H 7.970172 6.712384 7.409575 9.223240 11.207161 46 H 5.513669 4.974347 4.243058 5.854097 9.416332 47 H 9.700440 8.515552 8.757577 10.637840 13.290391 48 H 7.821873 7.237569 6.324936 7.910479 11.840014 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432977 7.587229 0.000000 44 H 5.409182 4.166874 9.274825 0.000000 45 H 11.589703 9.337854 2.281217 10.236665 0.000000 46 H 8.334680 7.935918 4.777600 7.401180 4.298879 47 H 13.105061 11.246644 4.716157 11.429283 2.459446 48 H 10.351900 10.136552 6.332092 8.996117 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698620759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156035322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001751 -0.000001398 2 9 0.000000833 -0.000001220 0.000001035 3 9 -0.000000711 0.000000872 0.000002674 4 8 -0.000000507 0.000000773 0.000000570 5 7 0.000000287 -0.000000525 0.000002422 6 7 0.000000073 -0.000000221 -0.000001413 7 7 -0.000000145 0.000000232 0.000002692 8 7 0.000000328 -0.000000496 0.000004105 9 7 -0.000000828 0.000001230 -0.000003401 10 6 -0.000000086 0.000000045 0.000000608 11 6 0.000000220 -0.000000307 -0.000000666 12 6 0.000000548 -0.000000747 0.000001202 13 6 -0.000000215 0.000000245 0.000001136 14 6 -0.000000408 0.000000575 -0.000001223 15 6 0.000000461 -0.000000540 -0.000001119 16 6 0.000000241 -0.000000359 0.000001314 17 6 -0.000000792 0.000001123 0.000001503 18 6 0.000000542 -0.000000702 -0.000001837 19 6 0.000000070 -0.000000179 0.000001832 20 6 -0.000001015 0.000001336 0.000002011 21 6 0.000000599 -0.000000950 0.000003147 22 6 0.000001102 -0.000001543 -0.000001871 23 6 -0.000000448 0.000000681 0.000002251 24 6 0.000000242 -0.000000286 -0.000002213 25 6 -0.000000279 0.000000246 0.000003631 26 6 0.000000666 -0.000000754 -0.000002785 27 6 -0.000000364 0.000000603 -0.000001969 28 6 0.000000316 -0.000000345 -0.000003235 29 6 -0.000000568 0.000000989 -0.000002153 30 6 -0.000000261 0.000000508 -0.000002842 31 6 -0.000000708 0.000000851 -0.000003077 32 1 0.000000546 -0.000000734 -0.000000574 33 1 0.000000547 -0.000000801 0.000000879 34 1 0.000000943 -0.000001351 0.000001110 35 1 -0.000000735 0.000001079 -0.000001320 36 1 -0.000000579 0.000000839 -0.000000889 37 1 -0.000000221 0.000000361 -0.000002094 38 1 -0.000000615 0.000000814 0.000001297 39 1 -0.000001184 0.000001613 0.000001344 40 1 0.000000468 -0.000000690 0.000002006 41 1 -0.000001465 0.000002005 0.000002277 42 1 0.000001041 -0.000001505 0.000003062 43 1 0.000001556 -0.000002116 -0.000002217 44 1 -0.000000593 0.000000731 0.000004241 45 1 0.000001072 -0.000001454 -0.000003048 46 1 -0.000000655 0.000000947 -0.000001447 47 1 0.000000571 -0.000000759 -0.000003579 48 1 -0.000001162 0.000001642 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000029 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= -1.73D-11 DEPred=-3.70D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.37701206D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000020 0.000004 NO Predicted change in Energy=-5.187397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632785 2.627177 2 9 0 -3.562662 -1.018514 1.751302 3 9 0 -6.953585 -0.906312 -1.481004 4 8 0 -0.769909 0.275808 -1.203408 5 7 0 -2.139054 1.986200 0.764139 6 7 0 1.556393 -1.068323 0.257609 7 7 0 -1.855463 2.696747 -0.349172 8 7 0 -3.726673 3.486153 0.631577 9 7 0 8.613811 0.927542 -1.746044 10 6 0 -1.497875 -0.216071 -0.101650 11 6 0 -0.873039 -1.582424 0.305180 12 6 0 -1.382073 0.793760 1.068260 13 6 0 -2.971755 -0.418647 -0.466334 14 6 0 -0.802256 -2.536138 -0.888737 15 6 0 0.489376 -1.405794 0.914331 16 6 0 -3.934346 -0.803644 0.467649 17 6 0 -3.417769 -0.208013 -1.772168 18 6 0 2.655994 -0.964094 1.077922 19 6 0 -5.274481 -0.974187 0.158671 20 6 0 -4.752309 -0.367960 -2.134254 21 6 0 -3.261214 2.458876 1.325372 22 6 0 2.411950 -1.233481 2.402319 23 6 0 -5.660315 -0.748657 -1.156149 24 6 0 3.943146 -0.572105 0.491543 25 6 0 -2.836349 3.584688 -0.383258 26 6 0 5.139648 -0.644974 1.221758 27 6 0 3.983051 -0.109392 -0.833016 28 6 0 6.342578 -0.258819 0.652474 29 6 0 5.180595 0.277923 -1.414154 30 6 0 6.368006 0.206164 -0.671380 31 6 0 7.605751 0.603572 -1.263678 32 1 0 -1.530974 -2.008811 1.069288 33 1 0 -0.331599 1.063824 1.198892 34 1 0 -1.765746 0.383483 2.000963 35 1 0 -0.133826 -2.135146 -1.652072 36 1 0 -1.794014 -2.674798 -1.327212 37 1 0 -0.424407 -3.511144 -0.570253 38 1 0 -0.985536 1.225441 -1.277863 39 1 0 -2.686370 0.083511 -2.517737 40 1 0 -5.988706 -1.269887 0.918402 41 1 0 -5.088734 -0.202496 -3.152003 42 1 0 -3.687345 2.035998 2.224065 43 1 0 3.095251 -1.209113 3.239877 44 1 0 -2.900789 4.328131 -1.165669 45 1 0 5.137259 -1.017277 2.241180 46 1 0 3.057619 -0.056104 -1.396347 47 1 0 7.264190 -0.319523 1.222268 48 1 0 5.204273 0.637633 -2.437876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454902 0.000000 3 F 8.771164 4.686016 0.000000 4 O 4.545601 4.266737 6.301771 0.000000 5 N 4.998338 3.468351 6.048719 2.944697 0.000000 6 N 2.562171 5.332760 8.687276 3.058259 4.821101 7 N 5.869752 4.596704 6.344599 2.787309 1.350838 8 N 7.094579 4.644643 5.845486 4.734547 2.188142 9 N 9.345221 12.817373 15.677279 9.421964 11.092605 10 C 3.815766 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105372 6.373431 2.395725 3.814251 12 C 3.593728 2.916479 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826790 14 C 3.952748 4.110089 6.391085 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293813 16 C 5.235033 1.353545 3.594940 3.737821 3.330797 17 C 6.233272 3.618390 3.615853 2.751133 3.589225 18 C 2.536732 6.255244 9.944619 4.298678 5.638721 19 C 6.554763 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557615 21 C 5.884018 3.516323 5.730082 4.167387 1.340764 22 C 1.712524 6.013820 10.143988 5.040184 5.810475 23 C 7.505986 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623872 11.078871 5.079833 6.603968 25 C 7.016551 5.125753 6.190781 3.986415 2.087559 26 C 4.702747 8.726405 12.394333 6.453846 7.753192 27 C 4.966851 8.027639 10.984762 4.782907 6.665027 28 C 6.077123 9.994915 13.481800 7.370047 8.774432 29 C 6.285556 9.388578 12.192014 5.954235 7.825627 30 C 6.759503 10.295018 13.392457 7.158054 8.809048 31 C 8.184047 11.681384 14.639032 8.382288 10.049126 32 H 2.797426 2.360844 6.092963 3.311170 4.052528 33 H 3.241511 3.883434 7.410397 2.565956 2.075255 34 H 3.293383 2.292778 6.379760 3.357273 2.058590 35 H 4.400753 4.958501 6.931696 2.533496 5.181169 36 H 4.822403 3.917734 5.456406 3.125731 5.120322 37 H 3.893464 4.631573 7.088356 3.855031 5.911126 38 H 5.145120 4.566481 6.340603 0.976647 2.465589 39 H 6.426993 4.495224 4.501521 2.331793 3.832817 40 H 6.972949 2.577324 2.611576 5.841840 5.044375 41 H 8.347115 5.199728 2.601012 4.762147 5.369094 42 H 5.780837 3.093396 5.749179 4.832936 2.128630 43 H 2.449392 6.824954 11.106643 6.073486 6.613415 44 H 7.958225 6.126451 6.627518 4.578579 3.128744 45 H 4.435290 8.713703 12.651304 6.959303 8.009199 46 H 4.893372 7.393379 10.047598 3.846734 5.986996 47 H 6.780742 10.862283 14.484376 8.413387 9.692638 48 H 7.109460 9.856530 12.292798 6.111111 8.123791 6 7 8 9 10 6 N 0.000000 7 N 5.117099 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709203 12.825253 0.000000 10 C 3.191231 2.945105 4.383107 10.308156 0.000000 11 C 2.483687 4.438990 5.825825 10.025356 1.556551 12 C 3.571987 2.419622 3.596779 10.385369 1.549793 13 C 4.631447 3.311422 4.125866 11.733508 1.531781 14 C 3.005298 5.365022 6.865243 10.069477 2.546783 15 C 1.297573 4.891376 6.464222 8.861631 2.529195 16 C 5.501126 4.152312 4.297948 12.858992 2.570162 17 C 5.440811 3.592123 4.418175 12.085077 2.544934 18 C 1.375826 5.982607 7.793738 6.859202 4.382414 19 C 6.832239 5.042157 4.744890 14.146702 3.860733 20 C 6.783159 4.579374 4.853446 13.434366 3.840038 21 C 6.065525 2.199277 1.324123 12.361020 3.507292 22 C 2.314959 6.420920 7.943121 7.768012 4.753075 23 C 7.360828 5.196049 4.986838 14.384307 4.326838 24 C 2.448988 6.709401 8.678433 5.391739 5.484829 25 C 6.430972 1.323532 1.353616 11.833164 4.039379 26 C 3.734771 7.909898 9.799294 4.832232 6.781746 27 C 2.828017 6.495904 8.632081 4.832472 5.530536 28 C 4.870192 8.771917 10.743140 3.509821 7.876752 29 C 4.212126 7.516049 9.685927 3.509862 6.824123 30 C 5.063493 8.598387 10.693857 2.592089 7.897782 31 C 6.457885 9.733050 11.845890 1.163537 9.214019 32 H 3.327939 4.925403 5.933575 10.930001 2.141519 33 H 2.999430 2.717554 4.209044 9.418682 2.165581 34 H 4.022889 3.298845 3.917526 11.048587 2.202772 35 H 2.764387 5.292332 7.051426 9.268767 2.819094 36 H 4.039511 5.460204 6.747543 11.021574 2.763157 37 H 3.252122 6.374536 7.830167 10.137741 3.497060 38 H 3.752391 1.945246 4.033685 9.615373 1.929747 39 H 5.199068 3.496009 4.751671 11.357904 2.709197 40 H 7.576662 5.867251 5.274369 15.005382 4.724256 41 H 7.518832 5.168706 5.456814 13.820761 4.711593 42 H 6.403167 3.227062 2.154185 12.973391 3.908266 43 H 3.358842 7.255797 8.682592 7.738165 5.766172 44 H 7.142402 2.102567 2.149676 12.020268 4.873405 45 H 4.093868 8.330790 10.071793 5.636194 7.082075 46 H 2.452313 5.728275 7.917492 5.653416 4.738603 47 H 5.836969 9.733210 11.646079 3.491064 8.862124 48 H 4.845922 7.644770 9.863945 3.491079 7.148815 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892068 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395396 3.827703 4.486806 17 C 3.560904 3.635332 1.395886 3.611306 4.890577 18 C 3.665178 4.404103 5.861210 4.277681 2.217227 19 C 4.445684 4.370793 2.449858 4.851552 5.829181 20 C 4.740728 4.792096 2.440266 4.674958 6.151929 21 C 4.803778 2.523864 3.402079 5.991571 5.401070 22 C 3.912916 4.503780 6.154462 4.781118 2.437231 23 C 5.074314 5.062648 2.795194 5.183372 6.522072 24 C 4.924541 5.527761 6.982616 5.318029 3.578032 25 C 5.570240 3.465703 4.006486 6.469741 6.135886 26 C 6.153968 6.680296 8.288288 6.583077 4.722117 27 C 5.200666 5.763254 6.971328 5.365759 4.115781 28 C 7.344226 7.807114 9.382647 7.655727 5.970267 29 C 6.562277 7.035416 8.236769 6.632458 5.501298 30 C 7.522330 7.964631 9.362882 7.679852 6.298507 31 C 8.895492 9.287362 10.656656 8.982925 7.708701 32 H 1.094781 2.806524 2.638674 2.154754 2.114108 33 H 2.845084 1.092472 3.455593 4.188011 2.618012 34 H 2.745432 1.088792 2.861018 4.219345 3.076989 35 H 2.163972 4.187699 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728871 39 H 3.745980 3.881368 2.131164 3.614704 4.907391 40 H 5.161761 5.049967 3.426967 5.636348 6.479509 41 H 5.623913 5.704602 3.426535 5.379791 7.007019 42 H 4.969448 2.862398 3.711550 6.238406 5.568333 43 H 4.949660 5.364127 7.153279 5.830695 3.498204 44 H 6.419488 4.448451 4.798542 7.183225 6.978361 45 H 6.339651 6.867117 8.570012 6.883397 4.849154 46 H 4.546968 5.148536 6.111441 4.615936 3.709012 47 H 8.285557 8.719001 10.374766 8.627704 6.868254 48 H 7.027569 7.463064 8.476446 6.967857 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751686 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090424 6.840417 4.147331 4.709924 22 C 6.648548 7.243174 1.373374 8.011393 8.523863 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880930 7.709736 1.467738 9.232395 9.085561 25 C 4.602944 4.080650 7.279580 5.198222 4.728670 26 C 9.106658 9.076558 2.508199 10.473424 10.449419 27 C 8.053502 7.460823 2.478564 9.350573 8.835530 28 C 10.293015 10.057129 3.777475 11.649534 11.440029 29 C 9.369798 8.619522 3.758545 10.646603 9.979894 30 C 10.414200 9.856200 4.267154 11.731570 11.230807 31 C 11.753791 11.065046 5.695680 13.054225 12.426722 32 H 2.755103 3.857038 4.315346 3.989174 4.830328 33 H 4.123341 4.468693 3.612865 5.446800 5.718614 34 H 2.909149 4.161198 4.713783 4.189096 5.155992 35 H 4.550831 3.809534 4.075209 5.572517 4.968483 36 H 3.362107 2.986569 5.339826 4.148925 3.837229 37 H 4.552743 4.616871 4.323518 5.521839 5.572831 38 H 3.982396 2.866162 4.858449 5.029616 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414801 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348071 4.591093 7.110003 3.980712 5.090001 43 H 7.567357 8.279024 2.219692 8.921964 9.548457 44 H 5.483711 4.605617 7.994947 5.958428 5.139996 45 H 9.245814 9.484218 2.740926 10.618052 10.833725 46 H 7.274673 6.488064 2.666037 8.525541 7.850907 47 H 11.234368 11.094293 4.655296 12.600718 12.476571 48 H 9.697098 8.688952 4.628185 10.915324 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854059 0.000000 23 C 4.711890 8.835113 0.000000 24 C 7.860339 2.536345 9.745385 0.000000 25 C 2.089828 7.649761 5.229725 8.000359 0.000000 26 C 8.956512 3.029917 11.059132 1.403617 9.169658 27 C 7.983359 3.768200 9.669933 1.403621 7.768701 28 C 10.003573 4.411548 12.148271 2.425143 10.004897 29 C 9.139240 4.951283 10.892464 2.426007 8.733202 30 C 10.088787 5.212542 12.075894 2.799651 9.809056 31 C 11.324146 6.617392 13.335239 4.228203 10.894936 32 H 4.797868 4.233765 4.857161 5.688928 5.924619 33 H 3.247278 3.775303 6.101354 4.631420 3.889952 34 H 2.645771 4.497645 5.139724 5.981885 4.132604 35 H 6.304821 4.871557 5.719298 4.864143 6.452133 36 H 5.961836 5.803183 4.322912 6.375279 6.415502 37 H 6.876192 4.697750 5.948895 5.370370 7.496883 38 H 3.671091 5.579692 5.075966 5.536595 3.129197 39 H 4.554371 7.206545 3.375023 7.309998 4.103259 40 H 4.637727 8.530789 2.164090 9.965480 5.932838 41 H 5.519930 9.390085 2.146725 9.746122 5.204033 42 H 1.080769 6.922621 4.803412 8.247923 3.149725 43 H 7.584466 1.081201 9.808008 2.945851 8.443430 44 H 3.135173 8.478636 5.778309 8.578934 1.081216 45 H 9.135464 2.738616 11.322616 2.164559 9.573097 46 H 7.325336 4.029016 8.748697 2.148149 7.001469 47 H 10.886426 5.076620 13.148531 3.409852 10.947212 48 H 9.441581 5.892846 11.027416 3.411071 8.806712 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134413 8.076449 7.512775 8.386294 33 H 5.731933 4.911343 6.825876 6.150604 7.008438 34 H 7.024909 6.428300 8.244749 7.741177 8.563340 35 H 6.187814 4.660817 7.125682 5.841453 6.979779 36 H 7.661142 6.340349 8.715517 7.574383 8.680359 37 H 6.510371 5.573746 7.606889 6.818008 7.743738 38 H 6.874913 5.163965 7.722078 6.239995 7.448580 39 H 8.704083 6.881619 9.575454 7.946371 9.241526 40 H 11.150014 10.190690 12.375522 11.514765 12.545696 41 H 11.133075 9.363955 12.047909 10.426410 11.729339 42 H 9.279441 8.531320 10.408431 9.745143 10.622711 43 H 2.927561 4.311152 4.259441 5.312244 5.292624 44 H 9.750907 8.196921 10.477861 9.042936 10.156057 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323317 3.300967 0.000000 34 H 9.926293 2.578024 1.778472 0.000000 35 H 8.219032 3.061663 4.289583 4.727719 0.000000 36 H 9.955267 2.501187 4.743116 4.520025 1.775663 37 H 9.049595 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566724 3.473949 3.486974 39 H 10.381276 4.310394 4.507692 4.621275 3.491031 40 H 13.895345 4.521078 6.125989 4.662506 6.452568 41 H 12.859451 5.808590 6.569946 6.159438 5.525942 42 H 11.905890 4.726936 3.641035 2.544233 6.711958 43 H 6.626646 5.172324 4.590769 5.263133 5.934277 44 H 11.147615 6.857715 4.779915 5.184219 7.047455 45 H 4.583081 6.842646 5.943548 7.047789 6.647660 46 H 4.597639 5.563057 4.413197 5.916064 3.817478 47 H 2.673705 8.957232 7.720765 9.090673 8.141804 48 H 2.673388 8.041605 6.637289 8.267349 6.066391 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133994 4.672336 2.394603 0.000000 40 H 4.961048 6.180676 6.006825 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195795 7.016108 4.496696 5.224829 4.234371 43 H 6.849193 5.674894 6.556665 8.261243 9.376099 44 H 7.091689 8.242646 3.647940 4.459917 6.724314 45 H 7.970153 6.712351 7.409594 9.223242 11.207170 46 H 5.513681 4.974358 4.243053 5.854094 9.416333 47 H 9.700424 8.515521 8.757600 10.637844 13.290402 48 H 7.821879 7.237569 6.324942 7.910478 11.840018 41 42 43 44 45 41 H 0.000000 42 H 5.989729 0.000000 43 H 10.432977 7.587242 0.000000 44 H 5.409178 4.166874 9.274826 0.000000 45 H 11.589704 9.337903 2.281226 10.236710 0.000000 46 H 8.334676 7.935919 4.777595 7.401172 4.298879 47 H 13.105063 11.246697 4.716160 11.429336 2.459446 48 H 10.351897 10.136567 6.332087 8.996127 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1691498812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1148913386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001254 -0.000001693 -0.000001388 2 9 0.000000870 -0.000001189 0.000001016 3 9 -0.000000627 0.000000896 0.000002714 4 8 -0.000000611 0.000000781 0.000000609 5 7 0.000000466 -0.000000505 0.000002189 6 7 0.000000183 -0.000000099 -0.000001393 7 7 -0.000000269 0.000000169 0.000002676 8 7 0.000000189 -0.000000407 0.000004031 9 7 -0.000000770 0.000001247 -0.000003412 10 6 0.000000026 0.000000038 0.000000517 11 6 0.000000120 -0.000000142 -0.000000515 12 6 0.000000431 -0.000000746 0.000001199 13 6 -0.000000197 0.000000267 0.000001199 14 6 -0.000000342 0.000000568 -0.000001307 15 6 0.000000458 -0.000000705 -0.000001191 16 6 0.000000263 -0.000000371 0.000001371 17 6 -0.000000853 0.000001106 0.000001480 18 6 0.000000550 -0.000000666 -0.000001858 19 6 0.000000098 -0.000000175 0.000001876 20 6 -0.000000947 0.000001340 0.000002012 21 6 0.000000569 -0.000000919 0.000003238 22 6 0.000001199 -0.000001609 -0.000001982 23 6 -0.000000626 0.000000676 0.000002124 24 6 0.000000232 -0.000000307 -0.000002181 25 6 -0.000000072 0.000000113 0.000003764 26 6 0.000000487 -0.000000779 -0.000002830 27 6 -0.000000402 0.000000544 -0.000001812 28 6 0.000000340 -0.000000377 -0.000003058 29 6 -0.000000707 0.000000972 -0.000002278 30 6 -0.000000298 0.000000494 -0.000002800 31 6 -0.000000563 0.000000922 -0.000003173 32 1 0.000000505 -0.000000736 -0.000000578 33 1 0.000000572 -0.000000820 0.000000881 34 1 0.000000951 -0.000001351 0.000001127 35 1 -0.000000752 0.000001055 -0.000001306 36 1 -0.000000592 0.000000838 -0.000000896 37 1 -0.000000212 0.000000345 -0.000002071 38 1 -0.000000582 0.000000802 0.000001291 39 1 -0.000001166 0.000001611 0.000001335 40 1 0.000000440 -0.000000680 0.000001993 41 1 -0.000001462 0.000001998 0.000002295 42 1 0.000001014 -0.000001554 0.000003158 43 1 0.000001519 -0.000002111 -0.000002217 44 1 -0.000000580 0.000000713 0.000004235 45 1 0.000001071 -0.000001411 -0.000003055 46 1 -0.000000644 0.000000930 -0.000001435 47 1 0.000000591 -0.000000724 -0.000003601 48 1 -0.000001122 0.000001650 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001463 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 0.000000031 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= 1.68D-11 DEPred=-5.19D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.41149378D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 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D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.307952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632820 2.627168 2 9 0 -3.562657 -1.018502 1.751307 3 9 0 -6.953595 -0.906289 -1.480984 4 8 0 -0.769910 0.275790 -1.203421 5 7 0 -2.139032 1.986195 0.764130 6 7 0 1.556388 -1.068333 0.257606 7 7 0 -1.855443 2.696737 -0.349185 8 7 0 -3.726641 3.486161 0.631575 9 7 0 8.613796 0.927590 -1.746026 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873044 -1.582437 0.305173 12 6 0 -1.382058 0.793751 1.068249 13 6 0 -2.971756 -0.418649 -0.466334 14 6 0 -0.802264 -2.536153 -0.888743 15 6 0 0.489372 -1.405813 0.914325 16 6 0 -3.934346 -0.803635 0.467655 17 6 0 -3.417775 -0.208018 -1.772167 18 6 0 2.655988 -0.964107 1.077919 19 6 0 -5.274483 -0.974169 0.158684 20 6 0 -4.752317 -0.367957 -2.134247 21 6 0 -3.261185 2.458882 1.325370 22 6 0 2.411946 -1.233509 2.402314 23 6 0 -5.660322 -0.748642 -1.156136 24 6 0 3.943138 -0.572107 0.491545 25 6 0 -2.836322 3.584686 -0.383266 26 6 0 5.139638 -0.644956 1.221765 27 6 0 3.983045 -0.109399 -0.833016 28 6 0 6.342565 -0.258789 0.652486 29 6 0 5.180586 0.277927 -1.414151 30 6 0 6.367995 0.206188 -0.671371 31 6 0 7.605738 0.603610 -1.263664 32 1 0 -1.530982 -2.008820 1.069281 33 1 0 -0.331581 1.063808 1.198875 34 1 0 -1.765729 0.383479 2.000956 35 1 0 -0.133831 -2.135166 -1.652077 36 1 0 -1.794023 -2.674806 -1.327220 37 1 0 -0.424423 -3.511161 -0.570256 38 1 0 -0.985531 1.225424 -1.277877 39 1 0 -2.686376 0.083498 -2.517740 40 1 0 -5.988708 -1.269860 0.918420 41 1 0 -5.088745 -0.202495 -3.151995 42 1 0 -3.687313 2.036010 2.224066 43 1 0 3.095247 -1.209148 3.239872 44 1 0 -2.900761 4.328127 -1.165679 45 1 0 5.137249 -1.017253 2.241190 46 1 0 3.057614 -0.056126 -1.396352 47 1 0 7.264176 -0.319478 1.222285 48 1 0 5.204264 0.637633 -2.437875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545611 4.266737 6.301770 0.000000 5 N 4.998345 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058256 4.821083 7 N 5.869762 4.596700 6.344597 2.787308 1.350838 8 N 7.094585 4.644639 5.845489 4.734548 2.188142 9 N 9.345222 12.817356 15.677276 9.421953 11.092558 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593735 2.916477 6.358517 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110097 6.391093 2.829681 4.997056 15 C 1.749178 4.155657 7.834844 2.983024 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255234 9.944617 4.298679 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140098 4.557618 21 C 5.884023 3.516320 5.730086 4.167388 1.340765 22 C 1.712524 6.013811 10.143985 5.040191 5.810469 23 C 7.505983 3.595309 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079829 6.603939 25 C 7.016559 5.125749 6.190781 3.986415 2.087559 26 C 4.702747 8.726390 12.394330 6.453840 7.753156 27 C 4.966851 8.027628 10.984761 4.782901 6.664999 28 C 6.077123 9.994899 13.481796 7.370039 8.774390 29 C 6.285556 9.388565 12.192012 5.954226 7.825592 30 C 6.759503 10.295003 13.392454 7.158045 8.809007 31 C 8.184047 11.681367 14.639029 8.382277 10.049081 32 H 2.797425 2.360846 6.092960 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565956 2.075254 34 H 3.293385 2.292776 6.379761 3.357273 2.058590 35 H 4.400748 4.958509 6.931709 2.533496 5.181169 36 H 4.822400 3.917747 5.456416 3.125725 5.120324 37 H 3.893456 4.631579 7.088362 3.855031 5.911125 38 H 5.145130 4.566480 6.340602 0.976647 2.465589 39 H 6.426996 4.495224 4.501521 2.331792 3.832821 40 H 6.972944 2.577325 2.611575 5.841840 5.044373 41 H 8.347115 5.199729 2.601012 4.762146 5.369097 42 H 5.780837 3.093393 5.749184 4.832937 2.128631 43 H 2.449392 6.824944 11.106638 6.073494 6.613410 44 H 7.958234 6.126447 6.627518 4.578579 3.128744 45 H 4.435289 8.713688 12.651300 6.959298 8.009162 46 H 4.893372 7.393370 10.047599 3.846730 5.986977 47 H 6.780742 10.862265 14.484371 8.413378 9.692593 48 H 7.109461 9.856517 12.292797 6.111102 8.123759 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602976 10.709155 12.825195 0.000000 10 C 3.191224 2.945104 4.383108 10.308141 0.000000 11 C 2.483688 4.438989 5.825825 10.025356 1.556551 12 C 3.571969 2.419622 3.596779 10.385333 1.549793 13 C 4.631443 3.311421 4.125869 11.733498 1.531781 14 C 3.005304 5.365021 6.865246 10.069490 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501122 4.152309 4.297948 12.858980 2.570162 17 C 5.440810 3.592125 4.418181 12.085072 2.544934 18 C 1.375826 5.982593 7.793719 6.859202 4.382409 19 C 6.832236 5.042154 4.744890 14.146692 3.860733 20 C 6.783159 4.579375 4.853453 13.434364 3.840038 21 C 6.065507 2.199277 1.324123 12.360967 3.507294 22 C 2.314959 6.420919 7.943113 7.768013 4.753075 23 C 7.360827 5.196048 4.986841 14.384303 4.326838 24 C 2.448988 6.709375 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833109 4.039379 26 C 3.734773 7.909864 9.799252 4.832232 6.781735 27 C 2.828016 6.495878 8.632052 4.832472 5.530526 28 C 4.870193 8.771877 10.743090 3.509821 7.876740 29 C 4.212125 7.516016 9.685888 3.509862 6.824111 30 C 5.063493 8.598347 10.693809 2.592089 7.897769 31 C 6.457885 9.733005 11.845836 1.163537 9.214004 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999406 2.717554 4.209044 9.418639 2.165580 34 H 4.022870 3.298845 3.917527 11.048550 2.202772 35 H 2.764392 5.292331 7.051430 9.268779 2.819095 36 H 4.039515 5.460202 6.747548 11.021585 2.763157 37 H 3.252135 6.374535 7.830169 10.137768 3.497060 38 H 3.752383 1.945245 4.033686 9.615349 1.929747 39 H 5.199068 3.496012 4.751678 11.357901 2.709196 40 H 7.576659 5.867247 5.274368 15.005371 4.724257 41 H 7.518833 5.168707 5.456822 13.820762 4.711593 42 H 6.403148 3.227062 2.154185 12.973338 3.908268 43 H 3.358843 7.255798 8.682585 7.738166 5.766173 44 H 7.142387 2.102566 2.149676 12.020211 4.873404 45 H 4.093871 8.330757 10.071749 5.636194 7.082066 46 H 2.452309 5.728258 7.917474 5.653417 4.738595 47 H 5.836971 9.733166 11.646024 3.491063 8.862111 48 H 4.845920 7.644737 9.863909 3.491079 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560903 3.635333 1.395886 3.611308 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217227 19 C 4.445686 4.370792 2.449858 4.851561 5.829179 20 C 4.740727 4.792097 2.440267 4.674962 6.151929 21 C 4.803778 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503774 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183379 6.522071 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570239 3.465703 4.006486 6.469742 6.135883 26 C 6.153970 6.680266 8.288280 6.583090 4.722118 27 C 5.200664 5.763230 6.971322 5.365764 4.115779 28 C 7.344228 7.807080 9.382638 7.655741 5.970268 29 C 6.562275 7.035387 8.236762 6.632465 5.501297 30 C 7.522330 7.964598 9.362873 7.679863 6.298507 31 C 8.895492 9.287327 10.656646 8.982938 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188008 2.618007 34 H 2.745430 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786089 3.728873 39 H 3.745979 3.881369 2.131164 3.614703 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704603 3.426535 5.379794 7.007019 42 H 4.969448 2.862397 3.711553 6.238410 5.568327 43 H 4.949659 5.364122 7.153277 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978359 45 H 6.339654 6.867087 8.570004 6.883412 4.849156 46 H 4.546964 5.148518 6.111436 4.615936 3.709010 47 H 8.285560 8.718966 10.374756 8.627720 6.868255 48 H 7.027567 7.463037 8.476438 6.967863 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090429 6.840397 4.147332 4.709930 22 C 6.648542 7.243174 1.373374 8.011387 8.523862 23 C 2.370383 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602943 4.080654 7.279564 5.198221 4.728674 26 C 9.106648 9.076555 2.508199 10.473416 10.449417 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293003 10.057125 3.777475 11.649525 11.440027 29 C 9.369789 8.619520 3.758545 10.646597 9.979893 30 C 10.414189 9.856196 4.267154 11.731561 11.230805 31 C 11.753779 11.065041 5.695680 13.054216 12.426720 32 H 2.755101 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612844 5.446799 5.718615 34 H 2.909149 4.161199 4.713763 4.189096 5.155993 35 H 4.550841 3.809542 4.075211 5.572529 4.968494 36 H 3.362118 2.986569 5.339830 4.148938 3.837232 37 H 4.552748 4.616872 4.323528 5.521845 5.572833 38 H 3.982395 2.866163 4.858445 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591099 7.109980 3.980715 5.090008 43 H 7.567351 8.279024 2.219692 8.921957 9.548456 44 H 5.483709 4.605621 7.994932 5.958426 5.139999 45 H 9.245804 9.484215 2.740927 10.618044 10.833723 46 H 7.274668 6.488063 2.666037 8.525537 7.850908 47 H 11.234356 11.094288 4.655296 12.600708 12.476568 48 H 9.697090 8.688950 4.628185 10.915318 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860308 2.536345 9.745382 0.000000 25 C 2.089828 7.649757 5.229726 8.000331 0.000000 26 C 8.956471 3.029916 11.059127 1.403617 9.169620 27 C 7.983330 3.768201 9.669931 1.403621 7.768674 28 C 10.003526 4.411547 12.148266 2.425143 10.004851 29 C 9.139203 4.951284 10.892461 2.426007 8.733166 30 C 10.088742 5.212542 12.075889 2.799651 9.809011 31 C 11.324096 6.617392 13.335235 4.228203 10.894885 32 H 4.797869 4.233765 4.857157 5.688929 5.924619 33 H 3.247278 3.775298 6.101354 4.631389 3.889951 34 H 2.645771 4.497633 5.139725 5.981859 4.132603 35 H 6.304825 4.871556 5.719310 4.864149 6.452135 36 H 5.961841 5.803183 4.322921 6.375286 6.415503 37 H 6.876193 4.697751 5.948900 5.370386 7.496884 38 H 3.671092 5.579696 5.075966 5.536583 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103265 40 H 4.637726 8.530782 2.164090 9.965473 5.932835 41 H 5.519936 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922607 4.803417 8.247890 3.149725 43 H 7.584457 1.081201 9.808003 2.945852 8.443428 44 H 3.135173 8.478634 5.778309 8.578907 1.081216 45 H 9.135422 2.738614 11.322611 2.164559 9.573058 46 H 7.325316 4.029018 8.748697 2.148149 7.001452 47 H 10.886374 5.076619 13.148525 3.409852 10.947161 48 H 9.441546 5.892847 11.027414 3.411071 8.806677 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810326 6.134413 8.076451 7.512775 8.386296 33 H 5.731896 4.911313 6.825836 6.150569 7.008399 34 H 7.024877 6.428275 8.244714 7.741149 8.563307 35 H 6.187824 4.660822 7.125694 5.841460 6.979790 36 H 7.661153 6.340352 8.715529 7.574388 8.680368 37 H 6.510395 5.573760 7.606915 6.818025 7.743762 38 H 6.874898 5.163951 7.722058 6.239977 7.448559 39 H 8.704082 6.881619 9.575452 7.946371 9.241524 40 H 11.150004 10.190684 12.375511 11.514758 12.545686 41 H 11.133075 9.363958 12.047909 10.426412 11.729340 42 H 9.279399 8.531290 10.408382 9.745107 10.622665 43 H 2.927559 4.311154 4.259440 5.312246 5.292625 44 H 9.750870 8.196895 10.477815 9.042899 10.156011 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323275 3.300969 0.000000 34 H 9.926257 2.578026 1.778472 0.000000 35 H 8.219044 3.061663 4.289577 4.727717 0.000000 36 H 9.955277 2.501188 4.743113 4.520029 1.775663 37 H 9.049620 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473949 3.486974 39 H 10.381273 4.310389 4.507693 4.621276 3.491036 40 H 13.895334 4.521078 6.125989 4.662506 6.452580 41 H 12.859452 5.808585 6.569947 6.159440 5.525952 42 H 11.905840 4.726938 3.641034 2.544233 6.711962 43 H 6.626647 5.172323 4.590768 5.263122 5.934274 44 H 11.147562 6.857714 4.779914 5.184219 7.047457 45 H 4.583081 6.842651 5.943512 7.047756 6.647672 46 H 4.597639 5.563054 4.413173 5.916045 3.817477 47 H 2.673705 8.957236 7.720722 9.090635 8.141817 48 H 2.673388 8.041604 6.637255 8.267322 6.066396 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133988 4.672334 2.394605 0.000000 40 H 4.961063 6.180684 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195802 7.016110 4.496697 5.224835 4.234372 43 H 6.849192 5.674893 6.556671 8.261247 9.376089 44 H 7.091688 8.242647 3.647939 4.459922 6.724310 45 H 7.970167 6.712377 7.409579 9.223242 11.207160 46 H 5.513678 4.974363 4.243044 5.854096 9.416329 47 H 9.700438 8.515550 8.757579 10.637841 13.290390 48 H 7.821882 7.237583 6.324923 7.910478 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587228 0.000000 44 H 5.409184 4.166874 9.274826 0.000000 45 H 11.589704 9.337858 2.281220 10.236672 0.000000 46 H 8.334679 7.935899 4.777598 7.401156 4.298879 47 H 13.105063 11.246643 4.716157 11.429284 2.459446 48 H 10.351900 10.136533 6.332090 8.996092 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700001348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157415915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 593. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001295 -0.000001757 -0.000001397 2 9 0.000000826 -0.000001222 0.000001044 3 9 -0.000000718 0.000000874 0.000002669 4 8 -0.000000484 0.000000759 0.000000569 5 7 0.000000201 -0.000000547 0.000002534 6 7 0.000000092 -0.000000237 -0.000001434 7 7 -0.000000086 0.000000195 0.000002701 8 7 0.000000371 -0.000000569 0.000004139 9 7 -0.000000910 0.000001204 -0.000003366 10 6 -0.000000122 0.000000054 0.000000624 11 6 0.000000232 -0.000000337 -0.000000700 12 6 0.000000551 -0.000000725 0.000001200 13 6 -0.000000228 0.000000230 0.000001138 14 6 -0.000000420 0.000000582 -0.000001209 15 6 0.000000418 -0.000000529 -0.000001090 16 6 0.000000223 -0.000000350 0.000001270 17 6 -0.000000775 0.000001119 0.000001513 18 6 0.000000581 -0.000000696 -0.000001789 19 6 0.000000083 -0.000000176 0.000001826 20 6 -0.000001022 0.000001339 0.000002010 21 6 0.000000635 -0.000000935 0.000003079 22 6 0.000001078 -0.000001543 -0.000001887 23 6 -0.000000429 0.000000670 0.000002293 24 6 0.000000217 -0.000000281 -0.000002231 25 6 -0.000000368 0.000000338 0.000003613 26 6 0.000000643 -0.000000755 -0.000002777 27 6 -0.000000361 0.000000588 -0.000001959 28 6 0.000000310 -0.000000392 -0.000003101 29 6 -0.000000712 0.000000986 -0.000002216 30 6 -0.000000396 0.000000471 -0.000002784 31 6 -0.000000380 0.000000950 -0.000003225 32 1 0.000000558 -0.000000733 -0.000000576 33 1 0.000000559 -0.000000803 0.000000880 34 1 0.000000951 -0.000001338 0.000001090 35 1 -0.000000730 0.000001083 -0.000001326 36 1 -0.000000576 0.000000840 -0.000000886 37 1 -0.000000222 0.000000362 -0.000002095 38 1 -0.000000624 0.000000825 0.000001293 39 1 -0.000001187 0.000001612 0.000001340 40 1 0.000000472 -0.000000688 0.000002004 41 1 -0.000001467 0.000002008 0.000002268 42 1 0.000001063 -0.000001488 0.000003027 43 1 0.000001549 -0.000002119 -0.000002225 44 1 -0.000000591 0.000000732 0.000004236 45 1 0.000001086 -0.000001452 -0.000003057 46 1 -0.000000642 0.000000952 -0.000001451 47 1 0.000000602 -0.000000754 -0.000003580 48 1 -0.000001143 0.000001655 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001464 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 0.000000035 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= -1.86D-11 DEPred=-4.31D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.75795169D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 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-0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000021 0.000004 NO Predicted change in Energy=-5.647346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761880 -1.632787 2.627177 2 9 0 -3.562662 -1.018510 1.751303 3 9 0 -6.953586 -0.906312 -1.481001 4 8 0 -0.769909 0.275806 -1.203410 5 7 0 -2.139053 1.986201 0.764137 6 7 0 1.556393 -1.068323 0.257610 7 7 0 -1.855462 2.696747 -0.349176 8 7 0 -3.726672 3.486153 0.631573 9 7 0 8.613810 0.927546 -1.746042 10 6 0 -1.497875 -0.216071 -0.101650 11 6 0 -0.873039 -1.582424 0.305181 12 6 0 -1.382072 0.793761 1.068258 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802256 -2.536139 -0.888736 15 6 0 0.489376 -1.405795 0.914332 16 6 0 -3.934346 -0.803643 0.467650 17 6 0 -3.417770 -0.208016 -1.772168 18 6 0 2.655993 -0.964095 1.077922 19 6 0 -5.274481 -0.974185 0.158674 20 6 0 -4.752310 -0.367963 -2.134254 21 6 0 -3.261213 2.458877 1.325369 22 6 0 2.411951 -1.233483 2.402320 23 6 0 -5.660316 -0.748658 -1.156147 24 6 0 3.943146 -0.572105 0.491544 25 6 0 -2.836348 3.584687 -0.383262 26 6 0 5.139649 -0.644983 1.221755 27 6 0 3.983050 -0.109382 -0.833012 28 6 0 6.342578 -0.258826 0.652472 29 6 0 5.180593 0.277933 -1.414150 30 6 0 6.368006 0.206167 -0.671379 31 6 0 7.605751 0.603576 -1.263676 32 1 0 -1.530975 -2.008810 1.069289 33 1 0 -0.331598 1.063825 1.198889 34 1 0 -1.765744 0.383485 2.000962 35 1 0 -0.133827 -2.135149 -1.652071 36 1 0 -1.794015 -2.674799 -1.327210 37 1 0 -0.424408 -3.511145 -0.570250 38 1 0 -0.985536 1.225439 -1.277866 39 1 0 -2.686371 0.083507 -2.517738 40 1 0 -5.988706 -1.269883 0.918405 41 1 0 -5.088735 -0.202501 -3.152002 42 1 0 -3.687344 2.036000 2.224062 43 1 0 3.095252 -1.209114 3.239877 44 1 0 -2.900788 4.328129 -1.165674 45 1 0 5.137261 -1.017294 2.241174 46 1 0 3.057616 -0.056088 -1.396341 47 1 0 7.264192 -0.319538 1.222264 48 1 0 5.204270 0.637651 -2.437870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454902 0.000000 3 F 8.771163 4.686016 0.000000 4 O 4.545602 4.266737 6.301771 0.000000 5 N 4.998340 3.468349 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058259 4.821100 7 N 5.869754 4.596703 6.344599 2.787309 1.350838 8 N 7.094581 4.644640 5.845485 4.734547 2.188142 9 N 9.345222 12.817372 15.677280 9.421964 11.092601 10 C 3.815766 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593729 2.916479 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952748 4.110090 6.391085 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293813 16 C 5.235033 1.353545 3.594940 3.737821 3.330797 17 C 6.233272 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255244 9.944619 4.298679 5.638721 19 C 6.554763 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557616 21 C 5.884020 3.516321 5.730081 4.167387 1.340764 22 C 1.712524 6.013820 10.143988 5.040186 5.810476 23 C 7.505986 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078871 5.079833 6.603966 25 C 7.016553 5.125751 6.190780 3.986415 2.087559 26 C 4.702747 8.726405 12.394334 6.453848 7.753195 27 C 4.966851 8.027637 10.984762 4.782905 6.665020 28 C 6.077123 9.994915 13.481800 7.370048 8.774433 29 C 6.285555 9.388576 12.192014 5.954233 7.825619 30 C 6.759503 10.295017 13.392457 7.158054 8.809045 31 C 8.184047 11.681383 14.639033 8.382288 10.049123 32 H 2.797426 2.360845 6.092963 3.311170 4.052528 33 H 3.241514 3.883433 7.410397 2.565956 2.075255 34 H 3.293384 2.292778 6.379761 3.357273 2.058590 35 H 4.400753 4.958502 6.931697 2.533496 5.181169 36 H 4.822403 3.917735 5.456407 3.125731 5.120322 37 H 3.893463 4.631574 7.088356 3.855031 5.911126 38 H 5.145122 4.566481 6.340603 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331793 3.832818 40 H 6.972948 2.577324 2.611576 5.841840 5.044374 41 H 8.347115 5.199728 2.601012 4.762147 5.369095 42 H 5.780838 3.093393 5.749177 4.832936 2.128630 43 H 2.449393 6.824954 11.106643 6.073488 6.613416 44 H 7.958227 6.126450 6.627517 4.578579 3.128744 45 H 4.435290 8.713704 12.651304 6.959306 8.009205 46 H 4.893372 7.393375 10.047598 3.846730 5.986984 47 H 6.780743 10.862284 14.484376 8.413389 9.692643 48 H 7.109460 9.856527 12.292798 6.111108 8.123781 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602977 10.709200 12.825250 0.000000 10 C 3.191231 2.945105 4.383106 10.308155 0.000000 11 C 2.483687 4.438991 5.825824 10.025357 1.556551 12 C 3.571986 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311422 4.125865 11.733508 1.531781 14 C 3.005299 5.365022 6.865242 10.069479 2.546783 15 C 1.297573 4.891376 6.464222 8.861631 2.529195 16 C 5.501126 4.152311 4.297946 12.858992 2.570162 17 C 5.440811 3.592124 4.418175 12.085077 2.544934 18 C 1.375826 5.982608 7.793738 6.859202 4.382414 19 C 6.832239 5.042157 4.744888 14.146701 3.860733 20 C 6.783159 4.579375 4.853446 13.434367 3.840038 21 C 6.065524 2.199277 1.324123 12.361016 3.507292 22 C 2.314959 6.420922 7.943123 7.768012 4.753076 23 C 7.360828 5.196049 4.986836 14.384308 4.326838 24 C 2.448988 6.709400 8.678432 5.391739 5.484828 25 C 6.430972 1.323532 1.353616 11.833160 4.039379 26 C 3.734771 7.909902 9.799298 4.832232 6.781747 27 C 2.828018 6.495896 8.632074 4.832472 5.530534 28 C 4.870192 8.771919 10.743143 3.509821 7.876753 29 C 4.212127 7.516042 9.685919 3.509862 6.824121 30 C 5.063493 8.598385 10.693854 2.592089 7.897782 31 C 6.457886 9.733048 11.845887 1.163537 9.214018 32 H 3.327939 4.925403 5.933574 10.930001 2.141519 33 H 2.999428 2.717554 4.209044 9.418679 2.165581 34 H 4.022887 3.298845 3.917526 11.048584 2.202772 35 H 2.764388 5.292332 7.051425 9.268769 2.819094 36 H 4.039511 5.460204 6.747542 11.021576 2.763157 37 H 3.252123 6.374536 7.830167 10.137744 3.497060 38 H 3.752391 1.945246 4.033685 9.615372 1.929747 39 H 5.199068 3.496011 4.751671 11.357905 2.709197 40 H 7.576662 5.867250 5.274367 15.005381 4.724256 41 H 7.518832 5.168707 5.456814 13.820762 4.711593 42 H 6.403166 3.227062 2.154185 12.973387 3.908265 43 H 3.358842 7.255798 8.682594 7.738165 5.766173 44 H 7.142402 2.102567 2.149676 12.020265 4.873405 45 H 4.093867 8.330798 10.071801 5.636195 7.082077 46 H 2.452314 5.728262 7.917479 5.653416 4.738599 47 H 5.836969 9.733215 11.646085 3.491064 8.862126 48 H 4.845922 7.644758 9.863933 3.491079 7.148811 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892067 3.854883 2.489386 0.000000 16 C 3.162989 3.070266 1.395396 3.827703 4.486806 17 C 3.560903 3.635333 1.395886 3.611305 4.890577 18 C 3.665178 4.404103 5.861211 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851553 5.829181 20 C 4.740727 4.792096 2.440266 4.674957 6.151929 21 C 4.803777 2.523864 3.402078 5.991571 5.401070 22 C 3.912916 4.503781 6.154463 4.781118 2.437231 23 C 5.074314 5.062648 2.795194 5.183372 6.522072 24 C 4.924541 5.527760 6.982616 5.318030 3.578032 25 C 5.570240 3.465703 4.006485 6.469741 6.135886 26 C 6.153968 6.680298 8.288289 6.583075 4.722116 27 C 5.200666 5.763247 6.971327 5.365763 4.115781 28 C 7.344226 7.807115 9.382647 7.655726 5.970267 29 C 6.562277 7.035410 8.236768 6.632462 5.501298 30 C 7.522330 7.964628 9.362882 7.679853 6.298507 31 C 8.895492 9.287359 10.656656 8.982927 7.708702 32 H 1.094781 2.806524 2.638674 2.154754 2.114108 33 H 2.845084 1.092472 3.455593 4.188011 2.618013 34 H 2.745432 1.088792 2.861019 4.219345 3.076988 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728872 39 H 3.745980 3.881368 2.131164 3.614703 4.907391 40 H 5.161761 5.049967 3.426967 5.636349 6.479509 41 H 5.623913 5.704602 3.426535 5.379790 7.007018 42 H 4.969448 2.862398 3.711549 6.238405 5.568333 43 H 4.949660 5.364127 7.153279 5.830695 3.498204 44 H 6.419488 4.448451 4.798542 7.183225 6.978361 45 H 6.339649 6.867122 8.570013 6.883393 4.849153 46 H 4.546969 5.148526 6.111438 4.615943 3.709013 47 H 8.285557 8.719004 10.374767 8.627701 6.868254 48 H 7.027570 7.463055 8.476443 6.967863 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751686 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439887 4.090423 6.840417 4.147329 4.709924 22 C 6.648548 7.243174 1.373374 8.011393 8.523863 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880930 7.709736 1.467738 9.232395 9.085561 25 C 4.602943 4.080650 7.279580 5.198221 4.728670 26 C 9.106658 9.076559 2.508199 10.473424 10.449420 27 C 8.053501 7.460822 2.478564 9.350572 8.835530 28 C 10.293015 10.057130 3.777475 11.649534 11.440030 29 C 9.369796 8.619522 3.758545 10.646602 9.979894 30 C 10.414200 9.856200 4.267154 11.731569 11.230808 31 C 11.753790 11.065046 5.695680 13.054225 12.426723 32 H 2.755103 3.857037 4.315345 3.989174 4.830327 33 H 4.123341 4.468693 3.612864 5.446800 5.718614 34 H 2.909150 4.161199 4.713782 4.189096 5.155992 35 H 4.550832 3.809534 4.075209 5.572518 4.968483 36 H 3.362108 2.986568 5.339826 4.148926 3.837228 37 H 4.552744 4.616870 4.323518 5.521839 5.572830 38 H 3.982395 2.866162 4.858450 5.029616 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414801 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348069 4.591093 7.110002 3.980710 5.090001 43 H 7.567357 8.279024 2.219691 8.921963 9.548457 44 H 5.483710 4.605618 7.994947 5.958428 5.139996 45 H 9.245815 9.484219 2.740926 10.618053 10.833726 46 H 7.274671 6.488062 2.666037 8.525539 7.850906 47 H 11.234369 11.094294 4.655296 12.600719 12.476573 48 H 9.697096 8.688951 4.628185 10.915323 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854059 0.000000 23 C 4.711889 8.835113 0.000000 24 C 7.860338 2.536345 9.745385 0.000000 25 C 2.089828 7.649762 5.229725 8.000359 0.000000 26 C 8.956515 3.029918 11.059132 1.403617 9.169662 27 C 7.983352 3.768199 9.669932 1.403621 7.768694 28 C 10.003575 4.411548 12.148272 2.425143 10.004900 29 C 9.139232 4.951283 10.892463 2.426007 8.733194 30 C 10.088784 5.212541 12.075894 2.799651 9.809054 31 C 11.324143 6.617392 13.335240 4.228203 10.894934 32 H 4.797867 4.233765 4.857160 5.688928 5.924619 33 H 3.247278 3.775304 6.101354 4.631418 3.889952 34 H 2.645771 4.497645 5.139725 5.981883 4.132604 35 H 6.304821 4.871557 5.719299 4.864143 6.452133 36 H 5.961835 5.803183 4.322912 6.375280 6.415502 37 H 6.876191 4.697749 5.948895 5.370371 7.496883 38 H 3.671091 5.579693 5.075966 5.536595 3.129197 39 H 4.554371 7.206546 3.375023 7.309999 4.103260 40 H 4.637725 8.530789 2.164090 9.965480 5.932837 41 H 5.519930 9.390085 2.146725 9.746122 5.204033 42 H 1.080769 6.922621 4.803411 8.247921 3.149725 43 H 7.584467 1.081201 9.808007 2.945851 8.443432 44 H 3.135173 8.478638 5.778309 8.578933 1.081216 45 H 9.135472 2.738617 11.322616 2.164559 9.573105 46 H 7.325324 4.029016 8.748696 2.148149 7.001456 47 H 10.886431 5.076620 13.148532 3.409852 10.947218 48 H 9.441569 5.892845 11.027415 3.411071 8.806700 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134414 8.076448 7.512776 8.386295 33 H 5.731935 4.911335 6.825877 6.150597 7.008435 34 H 7.024910 6.428294 8.244749 7.741171 8.563337 35 H 6.187812 4.660822 7.125681 5.841457 6.979781 36 H 7.661140 6.340352 8.715516 7.574387 8.680360 37 H 6.510368 5.573752 7.606887 6.818014 7.743740 38 H 6.874916 5.163960 7.722080 6.239991 7.448579 39 H 8.704084 6.881618 9.575455 7.946371 9.241527 40 H 11.150014 10.190689 12.375522 11.514764 12.545695 41 H 11.133076 9.363955 12.047910 10.426411 11.729340 42 H 9.279444 8.531313 10.408432 9.745136 10.622708 43 H 2.927562 4.311150 4.259441 5.312243 5.292623 44 H 9.750912 8.196914 10.477864 9.042928 10.156054 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323314 3.300967 0.000000 34 H 9.926290 2.578024 1.778472 0.000000 35 H 8.219034 3.061663 4.289582 4.727719 0.000000 36 H 9.955268 2.501187 4.743116 4.520026 1.775663 37 H 9.049597 2.483866 4.905998 4.855766 1.774300 38 H 8.613776 4.033237 2.566723 3.473949 3.486974 39 H 10.381277 4.310393 4.507692 4.621276 3.491030 40 H 13.895344 4.521078 6.125989 4.662506 6.452569 41 H 12.859452 5.808589 6.569946 6.159439 5.525942 42 H 11.905887 4.726935 3.641035 2.544233 6.711957 43 H 6.626646 5.172324 4.590771 5.263133 5.934277 44 H 11.147612 6.857715 4.779915 5.184219 7.047455 45 H 4.583082 6.842645 5.943554 7.047792 6.647656 46 H 4.597639 5.563058 4.413184 5.916055 3.817486 47 H 2.673705 8.957232 7.720768 9.090675 8.141801 48 H 2.673388 8.041606 6.637278 8.267341 6.066397 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133992 4.672334 2.394604 0.000000 40 H 4.961050 6.180677 6.006825 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195794 7.016107 4.496696 5.224829 4.234368 43 H 6.849193 5.674893 6.556667 8.261244 9.376098 44 H 7.091689 8.242646 3.647940 4.459918 6.724312 45 H 7.970149 6.712344 7.409598 9.223244 11.207171 46 H 5.513687 4.974368 4.243045 5.854093 9.416332 47 H 9.700422 8.515517 8.757603 10.637845 13.290402 48 H 7.821884 7.237577 6.324935 7.910478 11.840016 41 42 43 44 45 41 H 0.000000 42 H 5.989729 0.000000 43 H 10.432978 7.587242 0.000000 44 H 5.409179 4.166874 9.274828 0.000000 45 H 11.589704 9.337910 2.281229 10.236719 0.000000 46 H 8.334676 7.935908 4.777594 7.401159 4.298879 47 H 13.105064 11.246701 4.716161 11.429343 2.459446 48 H 10.351898 10.136556 6.332085 8.996114 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1691881133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1149295652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3442 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001235 -0.000001705 -0.000001378 2 9 0.000000887 -0.000001194 0.000001059 3 9 -0.000000622 0.000000900 0.000002717 4 8 -0.000000607 0.000000780 0.000000592 5 7 0.000000441 -0.000000487 0.000002162 6 7 0.000000184 -0.000000081 -0.000001379 7 7 -0.000000280 0.000000181 0.000002636 8 7 0.000000159 -0.000000405 0.000004062 9 7 -0.000000711 0.000001264 -0.000003439 10 6 0.000000026 0.000000018 0.000000547 11 6 0.000000111 -0.000000125 -0.000000522 12 6 0.000000429 -0.000000755 0.000001205 13 6 -0.000000178 0.000000282 0.000001184 14 6 -0.000000333 0.000000570 -0.000001313 15 6 0.000000487 -0.000000708 -0.000001203 16 6 0.000000243 -0.000000366 0.000001334 17 6 -0.000000859 0.000001104 0.000001481 18 6 0.000000510 -0.000000677 -0.000001904 19 6 0.000000080 -0.000000175 0.000001865 20 6 -0.000000943 0.000001337 0.000002019 21 6 0.000000579 -0.000000926 0.000003273 22 6 0.000001202 -0.000001609 -0.000001973 23 6 -0.000000622 0.000000682 0.000002130 24 6 0.000000235 -0.000000312 -0.000002187 25 6 -0.000000004 0.000000074 0.000003757 26 6 0.000000540 -0.000000762 -0.000002846 27 6 -0.000000362 0.000000563 -0.000001848 28 6 0.000000358 -0.000000313 -0.000003221 29 6 -0.000000547 0.000000962 -0.000002193 30 6 -0.000000214 0.000000529 -0.000002846 31 6 -0.000000898 0.000000818 -0.000003014 32 1 0.000000497 -0.000000738 -0.000000569 33 1 0.000000569 -0.000000821 0.000000878 34 1 0.000000951 -0.000001355 0.000001126 35 1 -0.000000757 0.000001051 -0.000001300 36 1 -0.000000591 0.000000838 -0.000000897 37 1 -0.000000212 0.000000344 -0.000002071 38 1 -0.000000586 0.000000812 0.000001295 39 1 -0.000001165 0.000001608 0.000001335 40 1 0.000000442 -0.000000677 0.000001992 41 1 -0.000001462 0.000001997 0.000002293 42 1 0.000001011 -0.000001548 0.000003163 43 1 0.000001534 -0.000002111 -0.000002199 44 1 -0.000000584 0.000000717 0.000004231 45 1 0.000001059 -0.000001407 -0.000003030 46 1 -0.000000652 0.000000914 -0.000001436 47 1 0.000000553 -0.000000713 -0.000003599 48 1 -0.000001136 0.000001628 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000047 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= 2.50D-11 DEPred=-5.65D-12 R=-4.43D+00 Trust test=-4.43D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.82864798D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00001 0.00001 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 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0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000033 0.000004 NO Predicted change in Energy=-1.394391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632835 2.627163 2 9 0 -3.562655 -1.018497 1.751308 3 9 0 -6.953598 -0.906276 -1.480976 4 8 0 -0.769910 0.275785 -1.203426 5 7 0 -2.139023 1.986193 0.764129 6 7 0 1.556386 -1.068337 0.257604 7 7 0 -1.855436 2.696734 -0.349187 8 7 0 -3.726628 3.486162 0.631579 9 7 0 8.613790 0.927608 -1.746019 10 6 0 -1.497872 -0.216086 -0.101661 11 6 0 -0.873045 -1.582443 0.305168 12 6 0 -1.382051 0.793746 1.068246 13 6 0 -2.971756 -0.418649 -0.466335 14 6 0 -0.802268 -2.536158 -0.888749 15 6 0 0.489370 -1.405822 0.914321 16 6 0 -3.934345 -0.803631 0.467656 17 6 0 -3.417777 -0.208018 -1.772167 18 6 0 2.655986 -0.964113 1.077918 19 6 0 -5.274484 -0.974160 0.158689 20 6 0 -4.752320 -0.367953 -2.134244 21 6 0 -3.261173 2.458882 1.325373 22 6 0 2.411943 -1.233522 2.402312 23 6 0 -5.660325 -0.748634 -1.156130 24 6 0 3.943135 -0.572108 0.491545 25 6 0 -2.836312 3.584685 -0.383265 26 6 0 5.139632 -0.644937 1.221773 27 6 0 3.983044 -0.109414 -0.833021 28 6 0 6.342559 -0.258765 0.652495 29 6 0 5.180584 0.277917 -1.414154 30 6 0 6.367990 0.206197 -0.671367 31 6 0 7.605732 0.603623 -1.263659 32 1 0 -1.530985 -2.008825 1.069275 33 1 0 -0.331573 1.063800 1.198868 34 1 0 -1.765720 0.383475 2.000953 35 1 0 -0.133832 -2.135172 -1.652082 36 1 0 -1.794026 -2.674808 -1.327227 37 1 0 -0.424429 -3.511167 -0.570263 38 1 0 -0.985528 1.225419 -1.277881 39 1 0 -2.686379 0.083495 -2.517742 40 1 0 -5.988708 -1.269848 0.918426 41 1 0 -5.088750 -0.202492 -3.151991 42 1 0 -3.687299 2.036011 2.224071 43 1 0 3.095243 -1.209164 3.239870 44 1 0 -2.900752 4.328126 -1.165678 45 1 0 5.137242 -1.017220 2.241202 46 1 0 3.057616 -0.056156 -1.396361 47 1 0 7.264167 -0.319438 1.222299 48 1 0 5.204265 0.637610 -2.437882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771158 4.686017 0.000000 4 O 4.545614 4.266737 6.301770 0.000000 5 N 4.998346 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058255 4.821076 7 N 5.869764 4.596696 6.344595 2.787308 1.350838 8 N 7.094585 4.644635 5.845489 4.734548 2.188142 9 N 9.345222 12.817349 15.677275 9.421948 11.092540 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593736 2.916476 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110101 6.391097 2.829680 4.997057 15 C 1.749178 4.155656 7.834843 2.983025 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255230 9.944616 4.298678 5.638695 19 C 6.554757 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140098 4.557619 21 C 5.884022 3.516316 5.730086 4.167389 1.340765 22 C 1.712524 6.013806 10.143983 5.040192 5.810465 23 C 7.505981 3.595309 1.342733 4.996782 4.854507 24 C 3.975730 7.623854 11.078868 5.079827 6.603928 25 C 7.016561 5.125745 6.190779 3.986415 2.087559 26 C 4.702747 8.726382 12.394328 6.453836 7.753135 27 C 4.966852 8.027625 10.984761 4.782902 6.664995 28 C 6.077123 9.994891 13.481794 7.370033 8.774368 29 C 6.285556 9.388561 12.192013 5.954225 7.825585 30 C 6.759503 10.294996 13.392453 7.158041 8.808991 31 C 8.184048 11.681360 14.639028 8.382272 10.049064 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241527 3.883431 7.410397 2.565955 2.075254 34 H 3.293384 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958513 6.931715 2.533496 5.181169 36 H 4.822399 3.917753 5.456421 3.125722 5.120324 37 H 3.893454 4.631583 7.088364 3.855030 5.911125 38 H 5.145134 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495223 4.501521 2.331792 3.832823 40 H 6.972941 2.577325 2.611575 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762146 5.369099 42 H 5.780835 3.093389 5.749185 4.832938 2.128630 43 H 2.449392 6.824938 11.106635 6.073496 6.613406 44 H 7.958237 6.126443 6.627514 4.578579 3.128744 45 H 4.435289 8.713679 12.651298 6.959293 8.009136 46 H 4.893373 7.393369 10.047600 3.846734 5.986983 47 H 6.780742 10.862255 14.484368 8.413371 9.692566 48 H 7.109461 9.856515 12.292798 6.111102 8.123757 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602976 10.709138 12.825174 0.000000 10 C 3.191222 2.945104 4.383108 10.308135 0.000000 11 C 2.483688 4.438989 5.825824 10.025356 1.556551 12 C 3.571962 2.419622 3.596779 10.385319 1.549793 13 C 4.631442 3.311420 4.125869 11.733493 1.531781 14 C 3.005307 5.365020 6.865247 10.069495 2.546783 15 C 1.297573 4.891373 6.464216 8.861631 2.529194 16 C 5.501120 4.152306 4.297945 12.858975 2.570162 17 C 5.440810 3.592125 4.418184 12.085070 2.544934 18 C 1.375826 5.982587 7.793711 6.859202 4.382406 19 C 6.832236 5.042152 4.744887 14.146688 3.860733 20 C 6.783159 4.579375 4.853455 13.434363 3.840038 21 C 6.065499 2.199277 1.324123 12.360946 3.507294 22 C 2.314959 6.420917 7.943108 7.768013 4.753074 23 C 7.360827 5.196046 4.986841 14.384301 4.326838 24 C 2.448988 6.709365 8.678389 5.391739 5.484816 25 C 6.430951 1.323532 1.353616 11.833089 4.039379 26 C 3.734774 7.909845 9.799228 4.832231 6.781729 27 C 2.828014 6.495876 8.632049 4.832472 5.530525 28 C 4.870194 8.771855 10.743065 3.509820 7.876733 29 C 4.212124 7.516010 9.685881 3.509862 6.824108 30 C 5.063493 8.598332 10.693791 2.592089 7.897764 31 C 6.457885 9.732989 11.845816 1.163537 9.213998 32 H 3.327940 4.925402 5.933575 10.930003 2.141519 33 H 2.999397 2.717554 4.209044 9.418622 2.165580 34 H 4.022862 3.298845 3.917527 11.048534 2.202772 35 H 2.764394 5.292331 7.051431 9.268783 2.819096 36 H 4.039517 5.460201 6.747549 11.021589 2.763156 37 H 3.252139 6.374534 7.830170 10.137777 3.497060 38 H 3.752381 1.945245 4.033686 9.615340 1.929747 39 H 5.199069 3.496014 4.751682 11.357900 2.709196 40 H 7.576658 5.867244 5.274364 15.005366 4.724257 41 H 7.518834 5.168708 5.456825 13.820763 4.711593 42 H 6.403140 3.227062 2.154185 12.973317 3.908268 43 H 3.358843 7.255797 8.682580 7.738167 5.766172 44 H 7.142383 2.102566 2.149676 12.020191 4.873404 45 H 4.093874 8.330733 10.071719 5.636193 7.082059 46 H 2.452305 5.728268 7.917482 5.653417 4.738596 47 H 5.836972 9.733140 11.645991 3.491063 8.862103 48 H 4.845918 7.644737 9.863908 3.491079 7.148801 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892060 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890577 18 C 3.665178 4.404078 5.861205 4.277688 2.217227 19 C 4.445686 4.370792 2.449858 4.851565 5.829179 20 C 4.740727 4.792097 2.440267 4.674963 6.151929 21 C 4.803777 2.523864 3.402082 5.991575 5.401063 22 C 3.912915 4.503770 6.154459 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183382 6.522071 24 C 4.924542 5.527726 6.982607 5.318040 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135882 26 C 6.153972 6.680249 8.288276 6.583098 4.722119 27 C 5.200663 5.763225 6.971322 5.365762 4.115778 28 C 7.344229 7.807063 9.382633 7.655749 5.970269 29 C 6.562274 7.035380 8.236760 6.632464 5.501296 30 C 7.522330 7.964585 9.362870 7.679867 6.298507 31 C 8.895492 9.287313 10.656642 8.982942 7.708701 32 H 1.094781 2.806526 2.638670 2.154755 2.114109 33 H 2.845082 1.092472 3.455592 4.188006 2.618005 34 H 2.745430 1.088792 2.861020 4.219345 3.076977 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161764 5.049966 3.426967 5.636363 6.479506 41 H 5.623912 5.704604 3.426535 5.379795 7.007019 42 H 4.969448 2.862397 3.711554 6.238411 5.568323 43 H 4.949659 5.364119 7.153275 5.830694 3.498204 44 H 6.419486 4.448450 4.798541 7.183225 6.978358 45 H 6.339657 6.867067 8.569999 6.883425 4.849158 46 H 4.546961 5.148521 6.111438 4.615927 3.709007 47 H 8.285561 8.718945 10.374750 8.627730 6.868257 48 H 7.027564 7.463033 8.476438 6.967858 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751685 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840387 4.147331 4.709932 22 C 6.648539 7.243174 1.373374 8.011384 8.523862 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709733 1.467738 9.232386 9.085560 25 C 4.602940 4.080655 7.279557 5.198217 4.728674 26 C 9.106642 9.076553 2.508200 10.473411 10.449415 27 C 8.053493 7.460822 2.478564 9.350567 8.835531 28 C 10.292998 10.057122 3.777476 11.649520 11.440025 29 C 9.369786 8.619520 3.758545 10.646595 9.979893 30 C 10.414185 9.856194 4.267154 11.731558 11.230804 31 C 11.753774 11.065039 5.695680 13.054212 12.426719 32 H 2.755101 3.857031 4.315347 3.989171 4.830321 33 H 4.123340 4.468693 3.612834 5.446799 5.718615 34 H 2.909150 4.161201 4.713753 4.189097 5.155994 35 H 4.550845 3.809545 4.075213 5.572534 4.968498 36 H 3.362124 2.986569 5.339831 4.148944 3.837233 37 H 4.552751 4.616871 4.323533 5.521848 5.572834 38 H 3.982394 2.866163 4.858443 5.029615 4.178626 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869943 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591102 7.109970 3.980714 5.090011 43 H 7.567347 8.279024 2.219692 8.921953 9.548455 44 H 5.483705 4.605621 7.994927 5.958422 5.139999 45 H 9.245798 9.484212 2.740927 10.618039 10.833721 46 H 7.274668 6.488066 2.666037 8.525538 7.850910 47 H 11.234349 11.094285 4.655296 12.600702 12.476566 48 H 9.697088 8.688951 4.628185 10.915318 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854042 0.000000 23 C 4.711894 8.835108 0.000000 24 C 7.860295 2.536345 9.745381 0.000000 25 C 2.089828 7.649754 5.229725 8.000321 0.000000 26 C 8.956447 3.029915 11.059124 1.403617 9.169598 27 C 7.983326 3.768202 9.669931 1.403621 7.768672 28 C 10.003501 4.411547 12.148264 2.425143 10.004828 29 C 9.139195 4.951285 10.892460 2.426007 8.733160 30 C 10.088724 5.212543 12.075888 2.799651 9.808995 31 C 11.324076 6.617392 13.335233 4.228203 10.894867 32 H 4.797869 4.233764 4.857156 5.688929 5.924618 33 H 3.247278 3.775294 6.101354 4.631375 3.889951 34 H 2.645771 4.497626 5.139727 5.981846 4.132603 35 H 6.304826 4.871555 5.719316 4.864152 6.452136 36 H 5.961843 5.803184 4.322925 6.375288 6.415502 37 H 6.876194 4.697752 5.948902 5.370393 7.496884 38 H 3.671093 5.579697 5.075966 5.536578 3.129197 39 H 4.554381 7.206549 3.375023 7.309999 4.103267 40 H 4.637723 8.530778 2.164089 9.965469 5.932831 41 H 5.519940 9.390085 2.146725 9.746124 5.204039 42 H 1.080769 6.922598 4.803419 8.247876 3.149725 43 H 7.584451 1.081201 9.808001 2.945853 8.443426 44 H 3.135173 8.478632 5.778307 8.578897 1.081216 45 H 9.135393 2.738612 11.322608 2.164559 9.573031 46 H 7.325322 4.029020 8.748698 2.148149 7.001462 47 H 10.886343 5.076618 13.148521 3.409852 10.947131 48 H 9.441544 5.892849 11.027414 3.411071 8.806678 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810328 6.134411 8.076453 7.512774 8.386296 33 H 5.731875 4.911306 6.825814 6.150559 7.008382 34 H 7.024859 6.428269 8.244695 7.741140 8.563292 35 H 6.187832 4.660818 7.125701 5.841458 6.979793 36 H 7.661161 6.340349 8.715536 7.574386 8.680372 37 H 6.510410 5.573758 7.606930 6.818026 7.743770 38 H 6.874888 5.163951 7.722047 6.239974 7.448551 39 H 8.704081 6.881621 9.575451 7.946371 9.241524 40 H 11.149999 10.190682 12.375506 11.514756 12.545682 41 H 11.133075 9.363959 12.047908 10.426414 11.729340 42 H 9.279374 8.531284 10.408357 9.745098 10.622647 43 H 2.927557 4.311157 4.259439 5.312249 5.292626 44 H 9.750849 8.196894 10.477791 9.042894 10.155995 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149167 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323258 3.300971 0.000000 34 H 9.926242 2.578027 1.778471 0.000000 35 H 8.219047 3.061663 4.289573 4.727717 0.000000 36 H 9.955280 2.501189 4.743112 4.520030 1.775663 37 H 9.049629 2.483865 4.905994 4.855764 1.774300 38 H 8.613744 4.033237 2.566723 3.473950 3.486974 39 H 10.381272 4.310386 4.507693 4.621278 3.491038 40 H 13.895330 4.521077 6.125988 4.662506 6.452586 41 H 12.859452 5.808582 6.569947 6.159442 5.525956 42 H 11.905820 4.726938 3.641034 2.544233 6.711963 43 H 6.626649 5.172323 4.590766 5.263115 5.934274 44 H 11.147544 6.857713 4.779914 5.184219 7.047458 45 H 4.583081 6.842655 5.943488 7.047734 6.647684 46 H 4.597639 5.563051 4.413176 5.916045 3.817466 47 H 2.673705 8.957239 7.720697 9.090613 8.141827 48 H 2.673388 8.041602 6.637250 8.267317 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133984 4.672332 2.394606 0.000000 40 H 4.961071 6.180688 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195805 7.016110 4.496698 5.224839 4.234370 43 H 6.849192 5.674894 6.556673 8.261248 9.376084 44 H 7.091687 8.242646 3.647940 4.459925 6.724305 45 H 7.970179 6.712398 7.409568 9.223240 11.207155 46 H 5.513669 4.974352 4.243052 5.854099 9.416329 47 H 9.700449 8.515569 8.757566 10.637839 13.290384 48 H 7.821876 7.237579 6.324924 7.910479 11.840010 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432978 7.587219 0.000000 44 H 5.409184 4.166875 9.274826 0.000000 45 H 11.589703 9.337828 2.281214 10.236645 0.000000 46 H 8.334682 7.935903 4.777602 7.401168 4.298879 47 H 13.105062 11.246612 4.716155 11.429255 2.459445 48 H 10.351902 10.136529 6.332093 8.996094 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1704409325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1161823846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 0.000001 0.000002 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2404 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001276 -0.000001797 -0.000001398 2 9 0.000000780 -0.000001226 0.000001001 3 9 -0.000000762 0.000000866 0.000002656 4 8 -0.000000469 0.000000762 0.000000520 5 7 0.000000277 -0.000000582 0.000002464 6 7 0.000000071 -0.000000276 -0.000001386 7 7 -0.000000163 0.000000207 0.000002748 8 7 0.000000327 -0.000000492 0.000004066 9 7 -0.000000927 0.000001201 -0.000003369 10 6 -0.000000150 0.000000071 0.000000692 11 6 0.000000264 -0.000000387 -0.000000752 12 6 0.000000601 -0.000000701 0.000001223 13 6 -0.000000215 0.000000229 0.000001056 14 6 -0.000000445 0.000000566 -0.000001186 15 6 0.000000458 -0.000000463 -0.000001076 16 6 0.000000267 -0.000000361 0.000001380 17 6 -0.000000761 0.000001123 0.000001502 18 6 0.000000541 -0.000000722 -0.000001809 19 6 0.000000067 -0.000000184 0.000001855 20 6 -0.000001032 0.000001342 0.000001997 21 6 0.000000675 -0.000000964 0.000003095 22 6 0.000001095 -0.000001504 -0.000001869 23 6 -0.000000385 0.000000690 0.000002267 24 6 0.000000247 -0.000000278 -0.000002198 25 6 -0.000000334 0.000000320 0.000003649 26 6 0.000000671 -0.000000752 -0.000002764 27 6 -0.000000399 0.000000597 -0.000002010 28 6 0.000000257 -0.000000437 -0.000003020 29 6 -0.000000760 0.000000986 -0.000002223 30 6 -0.000000345 0.000000494 -0.000002828 31 6 -0.000000344 0.000000957 -0.000003227 32 1 0.000000578 -0.000000733 -0.000000572 33 1 0.000000537 -0.000000794 0.000000887 34 1 0.000000934 -0.000001342 0.000001074 35 1 -0.000000721 0.000001097 -0.000001330 36 1 -0.000000570 0.000000840 -0.000000882 37 1 -0.000000229 0.000000369 -0.000002102 38 1 -0.000000634 0.000000817 0.000001298 39 1 -0.000001185 0.000001607 0.000001353 40 1 0.000000471 -0.000000692 0.000002025 41 1 -0.000001473 0.000002007 0.000002262 42 1 0.000001036 -0.000001477 0.000003042 43 1 0.000001562 -0.000002121 -0.000002240 44 1 -0.000000609 0.000000737 0.000004244 45 1 0.000001088 -0.000001463 -0.000003072 46 1 -0.000000626 0.000000959 -0.000001457 47 1 0.000000616 -0.000000762 -0.000003561 48 1 -0.000001158 0.000001665 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001465 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 0.000000046 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= -3.59D-11 DEPred=-1.39D-11 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.18142829D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. 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 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.039289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632800 2.627174 2 9 0 -3.562660 -1.018505 1.751306 3 9 0 -6.953590 -0.906304 -1.480993 4 8 0 -0.769910 0.275799 -1.203415 5 7 0 -2.139045 1.986200 0.764132 6 7 0 1.556391 -1.068327 0.257609 7 7 0 -1.855456 2.696743 -0.349182 8 7 0 -3.726660 3.486157 0.631572 9 7 0 8.613804 0.927565 -1.746034 10 6 0 -1.497874 -0.216075 -0.101654 11 6 0 -0.873041 -1.582429 0.305178 12 6 0 -1.382066 0.793759 1.068253 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802259 -2.536145 -0.888738 15 6 0 0.489374 -1.405801 0.914330 16 6 0 -3.934346 -0.803639 0.467652 17 6 0 -3.417772 -0.208019 -1.772168 18 6 0 2.655992 -0.964100 1.077921 19 6 0 -5.274482 -0.974178 0.158679 20 6 0 -4.752313 -0.367963 -2.134251 21 6 0 -3.261202 2.458881 1.325368 22 6 0 2.411949 -1.233494 2.402318 23 6 0 -5.660319 -0.748653 -1.156142 24 6 0 3.943143 -0.572106 0.491544 25 6 0 -2.836339 3.584687 -0.383267 26 6 0 5.139646 -0.644980 1.221757 27 6 0 3.983047 -0.109382 -0.833011 28 6 0 6.342575 -0.258819 0.652476 29 6 0 5.180589 0.277939 -1.414147 30 6 0 6.368002 0.206176 -0.671375 31 6 0 7.605746 0.603590 -1.263670 32 1 0 -1.530977 -2.008813 1.069286 33 1 0 -0.331591 1.063820 1.198881 34 1 0 -1.765738 0.383485 2.000959 35 1 0 -0.133828 -2.135156 -1.652072 36 1 0 -1.794018 -2.674803 -1.327212 37 1 0 -0.424413 -3.511152 -0.570251 38 1 0 -0.985535 1.225432 -1.277872 39 1 0 -2.686373 0.083500 -2.517739 40 1 0 -5.988707 -1.269872 0.918413 41 1 0 -5.088740 -0.202503 -3.151999 42 1 0 -3.687331 2.036007 2.224063 43 1 0 3.095251 -1.209129 3.239875 44 1 0 -2.900779 4.328128 -1.165680 45 1 0 5.137259 -1.017292 2.241176 46 1 0 3.057614 -0.056091 -1.396341 47 1 0 7.264188 -0.319527 1.222269 48 1 0 5.204266 0.637657 -2.437866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545607 4.266737 6.301771 0.000000 5 N 4.998344 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821094 7 N 5.869760 4.596701 6.344597 2.787309 1.350838 8 N 7.094585 4.644640 5.845487 4.734548 2.188142 9 N 9.345221 12.817366 15.677279 9.421960 11.092584 10 C 3.815769 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593734 2.916478 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110094 6.391089 2.829682 4.997057 15 C 1.749178 4.155660 7.834844 2.983022 4.293812 16 C 5.235033 1.353545 3.594940 3.737821 3.330796 17 C 6.233273 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255241 9.944619 4.298680 5.638715 19 C 6.554762 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884023 3.516320 5.730084 4.167388 1.340764 22 C 1.712524 6.013817 10.143987 5.040189 5.810476 23 C 7.505985 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623867 11.078871 5.079833 6.603957 25 C 7.016559 5.125750 6.190780 3.986415 2.087559 26 C 4.702747 8.726400 12.394333 6.453847 7.753184 27 C 4.966851 8.027633 10.984762 4.782903 6.665008 28 C 6.077123 9.994910 13.481799 7.370046 8.774420 29 C 6.285555 9.388571 12.192014 5.954230 7.825606 30 C 6.759503 10.295012 13.392457 7.158051 8.809030 31 C 8.184047 11.681377 14.639032 8.382284 10.049107 32 H 2.797425 2.360847 6.092962 3.311170 4.052529 33 H 3.241521 3.883433 7.410397 2.565956 2.075255 34 H 3.293387 2.292778 6.379761 3.357273 2.058590 35 H 4.400751 4.958506 6.931702 2.533496 5.181169 36 H 4.822401 3.917741 5.456411 3.125728 5.120323 37 H 3.893459 4.631577 7.088358 3.855031 5.911126 38 H 5.145127 4.566480 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832820 40 H 6.972947 2.577324 2.611576 5.841840 5.044373 41 H 8.347115 5.199728 2.601012 4.762147 5.369097 42 H 5.780840 3.093394 5.749181 4.832937 2.128630 43 H 2.449393 6.824950 11.106642 6.073492 6.613417 44 H 7.958233 6.126448 6.627517 4.578580 3.128744 45 H 4.435290 8.713699 12.651303 6.959306 8.009196 46 H 4.893372 7.393372 10.047598 3.846727 5.986974 47 H 6.780742 10.862278 14.484375 8.413387 9.692629 48 H 7.109460 9.856522 12.292798 6.111104 8.123766 6 7 8 9 10 6 N 0.000000 7 N 5.117093 0.000000 8 N 6.985256 2.255318 0.000000 9 N 7.602977 10.709183 12.825228 0.000000 10 C 3.191229 2.945105 4.383107 10.308150 0.000000 11 C 2.483687 4.438990 5.825825 10.025356 1.556551 12 C 3.571980 2.419622 3.596779 10.385353 1.549793 13 C 4.631445 3.311422 4.125868 11.733504 1.531781 14 C 3.005301 5.365022 6.865245 10.069484 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529195 16 C 5.501125 4.152310 4.297947 12.858987 2.570162 17 C 5.440811 3.592125 4.418180 12.085076 2.544934 18 C 1.375826 5.982604 7.793732 6.859202 4.382413 19 C 6.832238 5.042155 4.744889 14.146698 3.860733 20 C 6.783159 4.579375 4.853450 13.434366 3.840038 21 C 6.065518 2.199277 1.324123 12.360996 3.507293 22 C 2.314959 6.420924 7.943121 7.768012 4.753076 23 C 7.360828 5.196048 4.986839 14.384306 4.326838 24 C 2.448988 6.709392 8.678421 5.391739 5.484826 25 C 6.430967 1.323532 1.353616 11.833140 4.039379 26 C 3.734771 7.909893 9.799285 4.832232 6.781744 27 C 2.828018 6.495886 8.632061 4.832472 5.530530 28 C 4.870192 8.771908 10.743127 3.509821 7.876749 29 C 4.212126 7.516029 9.685903 3.509862 6.824116 30 C 5.063493 8.598371 10.693837 2.592089 7.897777 31 C 6.457886 9.733032 11.845867 1.163537 9.214013 32 H 3.327939 4.925403 5.933575 10.930002 2.141519 33 H 2.999420 2.717554 4.209044 9.418662 2.165581 34 H 4.022881 3.298845 3.917526 11.048569 2.202771 35 H 2.764390 5.292331 7.051428 9.268774 2.819094 36 H 4.039513 5.460203 6.747545 11.021580 2.763157 37 H 3.252127 6.374536 7.830169 10.137754 3.497060 38 H 3.752389 1.945246 4.033686 9.615364 1.929747 39 H 5.199068 3.496012 4.751677 11.357904 2.709196 40 H 7.576661 5.867248 5.274367 15.005377 4.724256 41 H 7.518833 5.168707 5.456820 13.820764 4.711593 42 H 6.403159 3.227062 2.154185 12.973367 3.908267 43 H 3.358842 7.255802 8.682593 7.738164 5.766174 44 H 7.142398 2.102567 2.149676 12.020245 4.873405 45 H 4.093868 8.330790 10.071789 5.636195 7.082075 46 H 2.452314 5.728253 7.917470 5.653416 4.738595 47 H 5.836969 9.733203 11.646068 3.491064 8.862122 48 H 4.845922 7.644744 9.863916 3.491079 7.148806 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854883 2.489387 0.000000 16 C 3.162989 3.070266 1.395396 3.827707 4.486805 17 C 3.560903 3.635333 1.395886 3.611305 4.890577 18 C 3.665178 4.404097 5.861209 4.277683 2.217226 19 C 4.445685 4.370792 2.449858 4.851556 5.829181 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803778 2.523864 3.402080 5.991573 5.401069 22 C 3.912916 4.503780 6.154463 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183375 6.522072 24 C 4.924541 5.527751 6.982614 5.318032 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135886 26 C 6.153968 6.680289 8.288287 6.583079 4.722117 27 C 5.200666 5.763238 6.971325 5.365766 4.115781 28 C 7.344226 7.807104 9.382645 7.655730 5.970267 29 C 6.562277 7.035398 8.236765 6.632465 5.501298 30 C 7.522330 7.964616 9.362879 7.679858 6.298507 31 C 8.895492 9.287346 10.656653 8.982932 7.708702 32 H 1.094781 2.806525 2.638673 2.154754 2.114108 33 H 2.845084 1.092472 3.455593 4.188010 2.618011 34 H 2.745432 1.088792 2.861019 4.219345 3.076985 35 H 2.163972 4.187698 3.522244 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704684 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007019 42 H 4.969449 2.862398 3.711552 6.238408 5.568331 43 H 4.949660 5.364128 7.153279 5.830694 3.498204 44 H 6.419488 4.448451 4.798543 7.183225 6.978361 45 H 6.339650 6.867114 8.570011 6.883396 4.849154 46 H 4.546968 5.148517 6.111436 4.615946 3.709012 47 H 8.285557 8.718993 10.374764 8.627706 6.868254 48 H 7.027569 7.463043 8.476441 6.967867 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751687 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090428 6.840410 4.147331 4.709928 22 C 6.648546 7.243175 1.373374 8.011391 8.523864 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880927 7.709736 1.467738 9.232393 9.085561 25 C 4.602943 4.080653 7.279576 5.198221 4.728673 26 C 9.106655 9.076559 2.508199 10.473422 10.449420 27 C 8.053498 7.460822 2.478564 9.350570 8.835530 28 C 10.293011 10.057129 3.777475 11.649531 11.440030 29 C 9.369793 8.619521 3.758545 10.646600 9.979894 30 C 10.414196 9.856199 4.267154 11.731567 11.230807 31 C 11.753786 11.065045 5.695680 13.054222 12.426723 32 H 2.755103 3.857035 4.315345 3.989174 4.830325 33 H 4.123341 4.468693 3.612858 5.446800 5.718615 34 H 2.909149 4.161199 4.713775 4.189096 5.155993 35 H 4.550836 3.809536 4.075210 5.572523 4.968487 36 H 3.362112 2.986567 5.339827 4.148931 3.837229 37 H 4.552746 4.616870 4.323521 5.521842 5.572831 38 H 3.982395 2.866162 4.858450 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414801 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591098 7.109994 3.980713 5.090006 43 H 7.567355 8.279025 2.219691 8.921961 9.548457 44 H 5.483709 4.605620 7.994944 5.958426 5.139998 45 H 9.245812 9.484219 2.740926 10.618051 10.833726 46 H 7.274669 6.488062 2.666037 8.525538 7.850907 47 H 11.234365 11.094293 4.655296 12.600715 12.476572 48 H 9.697092 8.688950 4.628185 10.915321 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854057 0.000000 23 C 4.711891 8.835113 0.000000 24 C 7.860326 2.536345 9.745384 0.000000 25 C 2.089828 7.649763 5.229725 8.000350 0.000000 26 C 8.956502 3.029917 11.059131 1.403617 9.169652 27 C 7.983340 3.768200 9.669932 1.403621 7.768683 28 C 10.003559 4.411548 12.148271 2.425143 10.004886 29 C 9.139217 4.951283 10.892462 2.426007 8.733180 30 C 10.088767 5.212541 12.075893 2.799651 9.809038 31 C 11.324124 6.617391 13.335239 4.228203 10.894915 32 H 4.797869 4.233764 4.857159 5.688928 5.924620 33 H 3.247278 3.775305 6.101354 4.631407 3.889952 34 H 2.645771 4.497642 5.139725 5.981873 4.132604 35 H 6.304823 4.871556 5.719303 4.864146 6.452134 36 H 5.961838 5.803182 4.322916 6.375282 6.415503 37 H 6.876193 4.697749 5.948897 5.370377 7.496884 38 H 3.671092 5.579697 5.075966 5.536592 3.129197 39 H 4.554376 7.206548 3.375023 7.310000 4.103264 40 H 4.637725 8.530787 2.164090 9.965477 5.932835 41 H 5.519934 9.390086 2.146725 9.746123 5.204036 42 H 1.080769 6.922617 4.803415 8.247909 3.149725 43 H 7.584466 1.081201 9.808006 2.945851 8.443434 44 H 3.135173 8.478640 5.778309 8.578926 1.081216 45 H 9.135460 2.738617 11.322615 2.164559 9.573096 46 H 7.325313 4.029016 8.748696 2.148149 7.001447 47 H 10.886414 5.076620 13.148530 3.409852 10.947204 48 H 9.441554 5.892845 11.027415 3.411071 8.806684 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134414 8.076449 7.512776 8.386295 33 H 5.731924 4.911323 6.825864 6.150582 7.008421 34 H 7.024900 6.428284 8.244737 7.741160 8.563325 35 H 6.187815 4.660825 7.125685 5.841461 6.979785 36 H 7.661143 6.340355 8.715520 7.574390 8.680364 37 H 6.510375 5.573759 7.606895 6.818022 7.743749 38 H 6.874913 5.163956 7.722075 6.239984 7.448572 39 H 8.704085 6.881619 9.575455 7.946371 9.241527 40 H 11.150010 10.190687 12.375518 11.514761 12.545692 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279430 8.531300 10.408415 9.745121 10.622690 43 H 2.927561 4.311151 4.259441 5.312243 5.292623 44 H 9.750902 8.196903 10.477851 9.042914 10.156039 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323298 3.300969 0.000000 34 H 9.926276 2.578025 1.778472 0.000000 35 H 8.219039 3.061663 4.289580 4.727718 0.000000 36 H 9.955273 2.501188 4.743115 4.520027 1.775663 37 H 9.049607 2.483865 4.905997 4.855766 1.774300 38 H 8.613768 4.033237 2.566724 3.473949 3.486973 39 H 10.381276 4.310391 4.507693 4.621276 3.491031 40 H 13.895340 4.521079 6.125989 4.662506 6.452574 41 H 12.859453 5.808587 6.569947 6.159440 5.525946 42 H 11.905867 4.726938 3.641034 2.544233 6.711960 43 H 6.626646 5.172324 4.590773 5.263130 5.934275 44 H 11.147594 6.857715 4.779915 5.184219 7.047456 45 H 4.583082 6.842646 5.943545 7.047783 6.647658 46 H 4.597639 5.563058 4.413173 5.916046 3.817488 47 H 2.673705 8.957232 7.720755 9.090662 8.141805 48 H 2.673388 8.041606 6.637263 8.267329 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133988 4.672332 2.394604 0.000000 40 H 4.961056 6.180681 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195798 7.016109 4.496697 5.224834 4.234370 43 H 6.849192 5.674892 6.556671 8.261246 9.376095 44 H 7.091689 8.242647 3.647941 4.459922 6.724310 45 H 7.970152 6.712351 7.409596 9.223244 11.207168 46 H 5.513689 4.974373 4.243040 5.854093 9.416330 47 H 9.700426 8.515526 8.757598 10.637845 13.290399 48 H 7.821887 7.237585 6.324927 7.910478 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989735 0.000000 43 H 10.432979 7.587238 0.000000 44 H 5.409182 4.166874 9.274832 0.000000 45 H 11.589705 9.337896 2.281227 10.236711 0.000000 46 H 8.334678 7.935898 4.777595 7.401151 4.298879 47 H 13.105065 11.246683 4.716159 11.429329 2.459446 48 H 10.351899 10.136541 6.332086 8.996099 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1693490028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1150904652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2409 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2259 2095. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001185 -0.000001703 -0.000001294 2 9 0.000000899 -0.000001192 0.000001034 3 9 -0.000000595 0.000000898 0.000002724 4 8 -0.000000607 0.000000804 0.000000648 5 7 0.000000588 -0.000000466 0.000002020 6 7 0.000000171 -0.000000076 -0.000001275 7 7 -0.000000356 0.000000292 0.000002613 8 7 0.000000139 -0.000000363 0.000004022 9 7 -0.000000773 0.000001243 -0.000003404 10 6 0.000000049 0.000000046 0.000000457 11 6 0.000000082 -0.000000115 -0.000000461 12 6 0.000000437 -0.000000836 0.000001199 13 6 -0.000000169 0.000000292 0.000001238 14 6 -0.000000321 0.000000581 -0.000001323 15 6 0.000000616 -0.000000692 -0.000001353 16 6 0.000000250 -0.000000373 0.000001376 17 6 -0.000000891 0.000001108 0.000001452 18 6 0.000000440 -0.000000672 -0.000002054 19 6 0.000000080 -0.000000178 0.000001861 20 6 -0.000000940 0.000001336 0.000002027 21 6 0.000000421 -0.000000895 0.000003373 22 6 0.000001249 -0.000001598 -0.000001985 23 6 -0.000000652 0.000000681 0.000002093 24 6 0.000000249 -0.000000317 -0.000002152 25 6 0.000000120 -0.000000055 0.000003760 26 6 0.000000437 -0.000000764 -0.000002865 27 6 -0.000000406 0.000000520 -0.000001751 28 6 0.000000357 -0.000000353 -0.000003104 29 6 -0.000000660 0.000000963 -0.000002273 30 6 -0.000000330 0.000000477 -0.000002776 31 6 -0.000000580 0.000000922 -0.000003175 32 1 0.000000476 -0.000000740 -0.000000565 33 1 0.000000574 -0.000000819 0.000000877 34 1 0.000000938 -0.000001363 0.000001169 35 1 -0.000000761 0.000001045 -0.000001298 36 1 -0.000000596 0.000000837 -0.000000899 37 1 -0.000000210 0.000000342 -0.000002068 38 1 -0.000000586 0.000000787 0.000001295 39 1 -0.000001164 0.000001617 0.000001335 40 1 0.000000439 -0.000000681 0.000001989 41 1 -0.000001456 0.000001996 0.000002309 42 1 0.000001000 -0.000001584 0.000003200 43 1 0.000001528 -0.000002111 -0.000002178 44 1 -0.000000586 0.000000706 0.000004253 45 1 0.000001073 -0.000001396 -0.000003040 46 1 -0.000000639 0.000000918 -0.000001432 47 1 0.000000590 -0.000000709 -0.000003607 48 1 -0.000001110 0.000001638 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001465 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 0.000000055 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= 4.91D-11 DEPred=-1.04D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.97786543D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 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0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00000 -0.00000 -3.12644 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D89 -2.96782 -0.00000 0.00000 -0.00005 -0.00005 -2.96787 D90 0.17581 -0.00000 0.00000 -0.00005 -0.00005 0.17576 D91 0.18832 -0.00000 0.00000 -0.00005 -0.00005 0.18827 D92 -2.95124 -0.00000 0.00000 -0.00005 -0.00005 -2.95129 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.325707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761874 -1.632824 2.627165 2 9 0 -3.562657 -1.018504 1.751305 3 9 0 -6.953595 -0.906280 -1.480985 4 8 0 -0.769909 0.275793 -1.203419 5 7 0 -2.139030 1.986193 0.764137 6 7 0 1.556388 -1.068335 0.257604 7 7 0 -1.855441 2.696737 -0.349176 8 7 0 -3.726640 3.486157 0.631585 9 7 0 8.613795 0.927590 -1.746027 10 6 0 -1.497872 -0.216082 -0.101658 11 6 0 -0.873044 -1.582439 0.305169 12 6 0 -1.382056 0.793747 1.068252 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802265 -2.536151 -0.888750 15 6 0 0.489371 -1.405818 0.914321 16 6 0 -3.934345 -0.803634 0.467653 17 6 0 -3.417774 -0.208012 -1.772168 18 6 0 2.655987 -0.964109 1.077918 19 6 0 -5.274483 -0.974166 0.158682 20 6 0 -4.752316 -0.367949 -2.134247 21 6 0 -3.261184 2.458877 1.325378 22 6 0 2.411944 -1.233513 2.402312 23 6 0 -5.660322 -0.748636 -1.156137 24 6 0 3.943137 -0.572108 0.491544 25 6 0 -2.836321 3.584685 -0.383255 26 6 0 5.139632 -0.644926 1.221775 27 6 0 3.983048 -0.109429 -0.833027 28 6 0 6.342560 -0.258759 0.652495 29 6 0 5.180589 0.277897 -1.414162 30 6 0 6.367994 0.206188 -0.671372 31 6 0 7.605737 0.603609 -1.263665 32 1 0 -1.530982 -2.008824 1.069275 33 1 0 -0.331579 1.063803 1.198877 34 1 0 -1.765726 0.383472 2.000958 35 1 0 -0.133832 -2.135163 -1.652083 36 1 0 -1.794024 -2.674803 -1.327227 37 1 0 -0.424424 -3.511161 -0.570267 38 1 0 -0.985529 1.225427 -1.277873 39 1 0 -2.686376 0.083504 -2.517740 40 1 0 -5.988708 -1.269857 0.918417 41 1 0 -5.088745 -0.202485 -3.151995 42 1 0 -3.687311 2.036001 2.224073 43 1 0 3.095244 -1.209153 3.239870 44 1 0 -2.900760 4.328129 -1.165666 45 1 0 5.137241 -1.017197 2.241209 46 1 0 3.057621 -0.056179 -1.396371 47 1 0 7.264167 -0.319424 1.222303 48 1 0 5.204272 0.637579 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771159 4.686017 0.000000 4 O 4.545608 4.266737 6.301771 0.000000 5 N 4.998340 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058255 4.821082 7 N 5.869758 4.596697 6.344595 2.787308 1.350838 8 N 7.094580 4.644635 5.845485 4.734547 2.188142 9 N 9.345223 12.817355 15.677275 9.421951 11.092557 10 C 3.815768 2.888025 5.669552 1.409166 2.451672 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593730 2.916476 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952745 4.110098 6.391094 2.829681 4.997056 15 C 1.749178 4.155657 7.834844 2.983023 4.293808 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255233 9.944616 4.298676 5.638699 19 C 6.554758 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557618 21 C 5.884018 3.516316 5.730083 4.167388 1.340765 22 C 1.712524 6.013809 10.143983 5.040187 5.810464 23 C 7.505982 3.595309 1.342733 4.996782 4.854506 24 C 3.975730 7.623858 11.078868 5.079827 6.603936 25 C 7.016555 5.125745 6.190777 3.986414 2.087559 26 C 4.702747 8.726385 12.394327 6.453833 7.753138 27 C 4.966852 8.027631 10.984761 4.782906 6.665014 28 C 6.077123 9.994894 13.481793 7.370032 8.774374 29 C 6.285557 9.388567 12.192012 5.954229 7.825605 30 C 6.759504 10.295002 13.392452 7.158042 8.809005 31 C 8.184048 11.681366 14.639028 8.382275 10.049080 32 H 2.797425 2.360847 6.092960 3.311170 4.052528 33 H 3.241519 3.883432 7.410396 2.565954 2.075255 34 H 3.293380 2.292776 6.379762 3.357273 2.058591 35 H 4.400749 4.958509 6.931710 2.533496 5.181169 36 H 4.822401 3.917748 5.456417 3.125725 5.120323 37 H 3.893459 4.631580 7.088362 3.855030 5.911125 38 H 5.145128 4.566479 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832822 40 H 6.972943 2.577325 2.611575 5.841840 5.044371 41 H 8.347113 5.199728 2.601012 4.762147 5.369098 42 H 5.780832 3.093389 5.749181 4.832937 2.128631 43 H 2.449391 6.824941 11.106636 6.073491 6.613405 44 H 7.958230 6.126444 6.627513 4.578579 3.128744 45 H 4.435289 8.713680 12.651298 6.959289 8.009133 46 H 4.893373 7.393376 10.047601 3.846742 5.987008 47 H 6.780742 10.862259 14.484367 8.413369 9.692569 48 H 7.109462 9.856522 12.292798 6.111108 8.123783 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602976 10.709154 12.825195 0.000000 10 C 3.191224 2.945104 4.383106 10.308140 0.000000 11 C 2.483688 4.438989 5.825824 10.025356 1.556551 12 C 3.571968 2.419622 3.596779 10.385332 1.549793 13 C 4.631443 3.311420 4.125866 11.733496 1.531781 14 C 3.005305 5.365020 6.865245 10.069490 2.546783 15 C 1.297573 4.891373 6.464217 8.861631 2.529194 16 C 5.501122 4.152307 4.297944 12.858979 2.570162 17 C 5.440810 3.592124 4.418180 12.085070 2.544934 18 C 1.375826 5.982590 7.793716 6.859203 4.382407 19 C 6.832236 5.042152 4.744885 14.146691 3.860733 20 C 6.783159 4.579374 4.853450 13.434362 3.840038 21 C 6.065506 2.199278 1.324123 12.360966 3.507293 22 C 2.314959 6.420914 7.943108 7.768014 4.753072 23 C 7.360827 5.196046 4.986837 14.384301 4.326838 24 C 2.448988 6.709372 8.678399 5.391740 5.484818 25 C 6.430956 1.323532 1.353616 11.833108 4.039378 26 C 3.734774 7.909846 9.799232 4.832232 6.781729 27 C 2.828013 6.495894 8.632069 4.832473 5.530530 28 C 4.870195 8.771860 10.743073 3.509821 7.876734 29 C 4.212123 7.516030 9.685905 3.509863 6.824114 30 C 5.063493 8.598345 10.693808 2.592089 7.897768 31 C 6.457885 9.733004 11.845835 1.163537 9.214003 32 H 3.327940 4.925402 5.933574 10.930003 2.141519 33 H 2.999405 2.717554 4.209044 9.418638 2.165580 34 H 4.022869 3.298845 3.917527 11.048549 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460201 6.747546 11.021584 2.763157 37 H 3.252135 6.374535 7.830168 10.137768 3.497060 38 H 3.752383 1.945245 4.033685 9.615347 1.929747 39 H 5.199068 3.496013 4.751678 11.357899 2.709196 40 H 7.576659 5.867245 5.274362 15.005370 4.724257 41 H 7.518833 5.168707 5.456820 13.820760 4.711592 42 H 6.403147 3.227063 2.154186 12.973337 3.908267 43 H 3.358843 7.255793 8.682579 7.738169 5.766170 44 H 7.142387 2.102566 2.149676 12.020211 4.873403 45 H 4.093875 8.330727 10.071716 5.636193 7.082057 46 H 2.452304 5.728294 7.917509 5.653417 4.738604 47 H 5.836973 9.733140 11.645995 3.491063 8.862103 48 H 4.845917 7.644764 9.863938 3.491080 7.148809 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560903 3.635334 1.395886 3.611308 4.890577 18 C 3.665178 4.404083 5.861205 4.277687 2.217227 19 C 4.445686 4.370792 2.449858 4.851562 5.829180 20 C 4.740727 4.792097 2.440267 4.674962 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401064 22 C 3.912915 4.503769 6.154458 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183379 6.522071 24 C 4.924541 5.527734 6.982608 5.318038 3.578032 25 C 5.570238 3.465703 4.006484 6.469741 6.135882 26 C 6.153972 6.680252 8.288276 6.583099 4.722119 27 C 5.200662 5.763240 6.971325 5.365754 4.115778 28 C 7.344229 7.807068 9.382633 7.655748 5.970269 29 C 6.562273 7.035396 8.236763 6.632456 5.501296 30 C 7.522330 7.964597 9.362872 7.679863 6.298507 31 C 8.895492 9.287326 10.656645 8.982937 7.708702 32 H 1.094781 2.806525 2.638671 2.154755 2.114109 33 H 2.845082 1.092472 3.455592 4.188007 2.618006 34 H 2.745430 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187697 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728873 39 H 3.745978 3.881370 2.131164 3.614703 4.907391 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623912 5.704603 3.426535 5.379794 7.007019 42 H 4.969447 2.862397 3.711552 6.238408 5.568325 43 H 4.949659 5.364117 7.153274 5.830696 3.498204 44 H 6.419486 4.448450 4.798540 7.183224 6.978358 45 H 6.339659 6.867065 8.569998 6.883429 4.849159 46 H 4.546959 5.148541 6.111442 4.615915 3.709006 47 H 8.285562 8.718948 10.374750 8.627731 6.868257 48 H 7.027563 7.463053 8.476442 6.967847 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751684 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439886 4.090428 6.840393 4.147329 4.709929 22 C 6.648541 7.243172 1.373374 8.011386 8.523861 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709732 1.467738 9.232388 9.085559 25 C 4.602939 4.080652 7.279561 5.198217 4.728671 26 C 9.106644 9.076551 2.508200 10.473412 10.449414 27 C 8.053497 7.460822 2.478564 9.350570 8.835531 28 C 10.292999 10.057121 3.777476 11.649522 11.440023 29 C 9.369791 8.619520 3.758545 10.646598 9.979893 30 C 10.414188 9.856194 4.267154 11.731560 11.230803 31 C 11.753778 11.065039 5.695680 13.054215 12.426718 32 H 2.755102 3.857033 4.315347 3.989172 4.830323 33 H 4.123340 4.468693 3.612840 5.446799 5.718614 34 H 2.909150 4.161201 4.713760 4.189097 5.155994 35 H 4.550841 3.809542 4.075213 5.572530 4.968494 36 H 3.362119 2.986569 5.339831 4.148939 3.837232 37 H 4.552749 4.616871 4.323531 5.521846 5.572833 38 H 3.982394 2.866162 4.858442 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348069 4.591099 7.109977 3.980711 5.090007 43 H 7.567348 8.279022 2.219692 8.921955 9.548454 44 H 5.483705 4.605619 7.994929 5.958422 5.139996 45 H 9.245798 9.484210 2.740928 10.618040 10.833719 46 H 7.274673 6.488067 2.666036 8.525542 7.850910 47 H 11.234350 11.094283 4.655296 12.600703 12.476564 48 H 9.697093 8.688952 4.628184 10.915321 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854043 0.000000 23 C 4.711891 8.835109 0.000000 24 C 7.860305 2.536345 9.745381 0.000000 25 C 2.089828 7.649752 5.229723 8.000328 0.000000 26 C 8.956452 3.029915 11.059124 1.403617 9.169600 27 C 7.983346 3.768203 9.669932 1.403621 7.768692 28 C 10.003510 4.411547 12.148263 2.425143 10.004833 29 C 9.139217 4.951286 10.892461 2.426007 8.733182 30 C 10.088740 5.212543 12.075888 2.799651 9.809009 31 C 11.324095 6.617393 13.335233 4.228204 10.894884 32 H 4.797867 4.233765 4.857158 5.688929 5.924618 33 H 3.247278 3.775293 6.101354 4.631385 3.889951 34 H 2.645771 4.497628 5.139727 5.981855 4.132603 35 H 6.304824 4.871557 5.719311 4.864150 6.452134 36 H 5.961840 5.803184 4.322922 6.375286 6.415501 37 H 6.876192 4.697754 5.948900 5.370388 7.496883 38 H 3.671092 5.579693 5.075966 5.536580 3.129196 39 H 4.554377 7.206546 3.375023 7.309997 4.103264 40 H 4.637722 8.530781 2.164090 9.965472 5.932831 41 H 5.519936 9.390084 2.146725 9.746122 5.204036 42 H 1.080769 6.922601 4.803415 8.247887 3.149725 43 H 7.584451 1.081201 9.808001 2.945853 8.443423 44 H 3.135173 8.478629 5.778305 8.578904 1.081216 45 H 9.135391 2.738611 11.322608 2.164559 9.573025 46 H 7.325348 4.029020 8.748700 2.148149 7.001489 47 H 10.886348 5.076617 13.148521 3.409852 10.947133 48 H 9.441572 5.892849 11.027415 3.411071 8.806708 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810328 6.134410 8.076454 7.512773 8.386296 33 H 5.731879 4.911326 6.825821 6.150580 7.008396 34 H 7.024863 6.428284 8.244702 7.741156 8.563305 35 H 6.187833 4.660810 7.125701 5.841450 6.979789 36 H 7.661161 6.340342 8.715536 7.574379 8.680368 37 H 6.510410 5.573745 7.606927 6.818013 7.743762 38 H 6.874886 5.163961 7.722048 6.239985 7.448557 39 H 8.704078 6.881620 9.575448 7.946371 9.241522 40 H 11.150001 10.190686 12.375508 11.514759 12.545686 41 H 11.133073 9.363957 12.047906 10.426411 11.729338 42 H 9.279380 8.531304 10.408366 9.745119 10.622664 43 H 2.927556 4.311158 4.259439 5.312251 5.292627 44 H 9.750849 8.196914 10.477796 9.042917 10.156010 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323274 3.300969 0.000000 34 H 9.926256 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289576 4.727717 0.000000 36 H 9.955276 2.501188 4.743113 4.520029 1.775663 37 H 9.049620 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566723 3.473950 3.486974 39 H 10.381271 4.310389 4.507693 4.621278 3.491036 40 H 13.895334 4.521078 6.125988 4.662507 6.452581 41 H 12.859449 5.808584 6.569946 6.159441 5.525952 42 H 11.905839 4.726936 3.641034 2.544233 6.711961 43 H 6.626650 5.172323 4.590762 5.263116 5.934276 44 H 11.147562 6.857713 4.779914 5.184219 7.047456 45 H 4.583081 6.842657 5.943484 7.047734 6.647689 46 H 4.597639 5.563049 4.413202 5.916064 3.817451 47 H 2.673705 8.957239 7.720701 9.090618 8.141829 48 H 2.673388 8.041600 6.637275 8.267336 6.066378 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133987 4.672333 2.394605 0.000000 40 H 4.961065 6.180686 6.006823 4.954207 0.000000 41 H 4.505254 6.274436 4.731558 2.501089 4.303193 42 H 6.195801 7.016108 4.496697 5.224836 4.234367 43 H 6.849193 5.674896 6.556668 8.261245 9.376087 44 H 7.091687 8.242645 3.647939 4.459922 6.724305 45 H 7.970183 6.712404 7.409562 9.223237 11.207156 46 H 5.513659 4.974333 4.243068 5.854100 9.416333 47 H 9.700450 8.515569 8.757564 10.637836 13.290386 48 H 7.821866 7.237561 6.324939 7.910480 11.840014 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432976 7.587221 0.000000 44 H 5.409181 4.166875 9.274822 0.000000 45 H 11.589701 9.337828 2.281211 10.236638 0.000000 46 H 8.334681 7.935928 4.777604 7.401195 4.298879 47 H 13.105059 11.246619 4.716155 11.429255 2.459445 48 H 10.351900 10.136556 6.332095 8.996125 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1703174818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160589230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2807 2544. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001304 -0.000001790 -0.000001498 2 9 0.000000770 -0.000001218 0.000001011 3 9 -0.000000756 0.000000864 0.000002664 4 8 -0.000000519 0.000000729 0.000000479 5 7 0.000000105 -0.000000606 0.000002619 6 7 0.000000169 -0.000000263 -0.000001460 7 7 -0.000000028 0.000000041 0.000002763 8 7 0.000000360 -0.000000588 0.000004126 9 7 -0.000000893 0.000001210 -0.000003388 10 6 -0.000000113 0.000000013 0.000000739 11 6 0.000000238 -0.000000333 -0.000000747 12 6 0.000000567 -0.000000592 0.000001201 13 6 -0.000000241 0.000000234 0.000001012 14 6 -0.000000439 0.000000515 -0.000001211 15 6 0.000000298 -0.000000511 -0.000000926 16 6 0.000000203 -0.000000376 0.000001340 17 6 -0.000000753 0.000001115 0.000001539 18 6 0.000000550 -0.000000720 -0.000001716 19 6 0.000000129 -0.000000173 0.000001863 20 6 -0.000001043 0.000001333 0.000002019 21 6 0.000000834 -0.000000955 0.000002979 22 6 0.000001108 -0.000001522 -0.000001848 23 6 -0.000000373 0.000000699 0.000002273 24 6 0.000000270 -0.000000269 -0.000002220 25 6 -0.000000523 0.000000482 0.000003697 26 6 0.000000718 -0.000000755 -0.000002770 27 6 -0.000000353 0.000000631 -0.000002058 28 6 0.000000264 -0.000000436 -0.000003016 29 6 -0.000000742 0.000000982 -0.000002199 30 6 -0.000000354 0.000000501 -0.000002863 31 6 -0.000000461 0.000000931 -0.000003167 32 1 0.000000601 -0.000000727 -0.000000590 33 1 0.000000543 -0.000000790 0.000000898 34 1 0.000000941 -0.000001341 0.000001037 35 1 -0.000000716 0.000001102 -0.000001332 36 1 -0.000000567 0.000000842 -0.000000880 37 1 -0.000000230 0.000000374 -0.000002097 38 1 -0.000000620 0.000000852 0.000001293 39 1 -0.000001173 0.000001604 0.000001356 40 1 0.000000471 -0.000000689 0.000002013 41 1 -0.000001479 0.000002009 0.000002248 42 1 0.000001064 -0.000001433 0.000002973 43 1 0.000001557 -0.000002113 -0.000002263 44 1 -0.000000588 0.000000740 0.000004210 45 1 0.000001082 -0.000001468 -0.000003064 46 1 -0.000000629 0.000000962 -0.000001456 47 1 0.000000604 -0.000000763 -0.000003575 48 1 -0.000001156 0.000001664 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000057 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= -1.00D-11 DEPred=-1.33D-11 R= 7.55D-01 Trust test= 7.55D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.23637946D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00001 -0.00001 -3.12653 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 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3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96787 0.00000 0.00000 0.00005 0.00005 -2.96781 D90 0.17576 0.00000 0.00000 0.00005 0.00005 0.17581 D91 0.18827 0.00000 0.00000 0.00005 0.00005 0.18833 D92 -2.95129 0.00000 0.00000 0.00005 0.00005 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.453396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632810 2.627172 2 9 0 -3.562658 -1.018500 1.751308 3 9 0 -6.953593 -0.906301 -1.480985 4 8 0 -0.769911 0.275793 -1.203421 5 7 0 -2.139039 1.986199 0.764126 6 7 0 1.556390 -1.068328 0.257609 7 7 0 -1.855451 2.696739 -0.349191 8 7 0 -3.726649 3.486162 0.631569 9 7 0 8.613800 0.927581 -1.746027 10 6 0 -1.497874 -0.216079 -0.101657 11 6 0 -0.873042 -1.582432 0.305177 12 6 0 -1.382062 0.793757 1.068248 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802262 -2.536150 -0.888738 15 6 0 0.489373 -1.405806 0.914328 16 6 0 -3.934346 -0.803636 0.467655 17 6 0 -3.417774 -0.208023 -1.772168 18 6 0 2.655990 -0.964104 1.077921 19 6 0 -5.274483 -0.974174 0.158684 20 6 0 -4.752316 -0.367966 -2.134248 21 6 0 -3.261192 2.458886 1.325365 22 6 0 2.411949 -1.233502 2.402317 23 6 0 -5.660321 -0.748651 -1.156136 24 6 0 3.943141 -0.572107 0.491545 25 6 0 -2.836332 3.584687 -0.383273 26 6 0 5.139644 -0.644985 1.221757 27 6 0 3.983044 -0.109374 -0.833007 28 6 0 6.342573 -0.258819 0.652477 29 6 0 5.180586 0.277951 -1.414142 30 6 0 6.367999 0.206183 -0.671371 31 6 0 7.605742 0.603603 -1.263664 32 1 0 -1.530979 -2.008815 1.069286 33 1 0 -0.331586 1.063817 1.198874 34 1 0 -1.765733 0.383486 2.000955 35 1 0 -0.133829 -2.135163 -1.652072 36 1 0 -1.794020 -2.674806 -1.327213 37 1 0 -0.424418 -3.511157 -0.570249 38 1 0 -0.985535 1.225426 -1.277879 39 1 0 -2.686376 0.083493 -2.517741 40 1 0 -5.988707 -1.269865 0.918420 41 1 0 -5.088745 -0.202507 -3.151996 42 1 0 -3.687319 2.036016 2.224063 43 1 0 3.095250 -1.209139 3.239873 44 1 0 -2.900772 4.328126 -1.165688 45 1 0 5.137258 -1.017304 2.241173 46 1 0 3.057611 -0.056080 -1.396336 47 1 0 7.264186 -0.319531 1.222269 48 1 0 5.204262 0.637676 -2.437859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545612 4.266738 6.301770 0.000000 5 N 4.998349 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332755 8.687277 3.058259 4.821089 7 N 5.869766 4.596700 6.344596 2.787308 1.350838 8 N 7.094589 4.644641 5.845492 4.734550 2.188142 9 N 9.345221 12.817360 15.677280 9.421958 11.092570 10 C 3.815772 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593738 2.916478 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952743 4.110096 6.391091 2.829681 4.997057 15 C 1.749178 4.155659 7.834844 2.983024 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233274 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255238 9.944619 4.298682 5.638711 19 C 6.554761 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884027 3.516322 5.730088 4.167389 1.340764 22 C 1.712524 6.013814 10.143987 5.040193 5.810477 23 C 7.505985 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623863 11.078871 5.079833 6.603950 25 C 7.016564 5.125750 6.190782 3.986416 2.087559 26 C 4.702747 8.726397 12.394333 6.453849 7.753179 27 C 4.966851 8.027628 10.984762 4.782901 6.664995 28 C 6.077123 9.994906 13.481800 7.370047 8.774413 29 C 6.285555 9.388566 12.192015 5.954227 7.825591 30 C 6.759502 10.295007 13.392457 7.158050 8.809018 31 C 8.184047 11.681372 14.639033 8.382283 10.049093 32 H 2.797424 2.360847 6.092960 3.311170 4.052530 33 H 3.241527 3.883433 7.410397 2.565956 2.075255 34 H 3.293390 2.292777 6.379760 3.357273 2.058590 35 H 4.400748 4.958508 6.931706 2.533495 5.181169 36 H 4.822399 3.917745 5.456414 3.125725 5.120323 37 H 3.893455 4.631579 7.088360 3.855030 5.911126 38 H 5.145133 4.566480 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331792 3.832821 40 H 6.972945 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369098 42 H 5.780842 3.093397 5.749188 4.832939 2.128630 43 H 2.449393 6.824948 11.106641 6.073496 6.613418 44 H 7.958239 6.126449 6.627518 4.578581 3.128744 45 H 4.435289 8.713697 12.651303 6.959309 8.009195 46 H 4.893372 7.393367 10.047599 3.846723 5.986958 47 H 6.780742 10.862274 14.484376 8.413388 9.692623 48 H 7.109460 9.856517 12.292799 6.111100 8.123749 6 7 8 9 10 6 N 0.000000 7 N 5.117089 0.000000 8 N 6.985251 2.255318 0.000000 9 N 7.602977 10.709169 12.825210 0.000000 10 C 3.191227 2.945105 4.383109 10.308146 0.000000 11 C 2.483688 4.438990 5.825827 10.025357 1.556551 12 C 3.571974 2.419622 3.596779 10.385342 1.549793 13 C 4.631445 3.311421 4.125872 11.733502 1.531781 14 C 3.005303 5.365021 6.865247 10.069489 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529195 16 C 5.501124 4.152309 4.297951 12.858984 2.570162 17 C 5.440811 3.592124 4.418185 12.085077 2.544934 18 C 1.375826 5.982602 7.793728 6.859202 4.382412 19 C 6.832238 5.042154 4.744893 14.146696 3.860733 20 C 6.783160 4.579374 4.853456 13.434368 3.840038 21 C 6.065512 2.199277 1.324123 12.360979 3.507295 22 C 2.314959 6.420927 7.943121 7.768012 4.753078 23 C 7.360828 5.196047 4.986844 14.384306 4.326838 24 C 2.448988 6.709387 8.678412 5.391739 5.484824 25 C 6.430963 1.323532 1.353616 11.833124 4.039380 26 C 3.734771 7.909890 9.799279 4.832232 6.781743 27 C 2.828018 6.495874 8.632047 4.832472 5.530526 28 C 4.870192 8.771902 10.743117 3.509821 7.876747 29 C 4.212127 7.516015 9.685886 3.509862 6.824112 30 C 5.063493 8.598360 10.693822 2.592089 7.897774 31 C 6.457886 9.733020 11.845850 1.163537 9.214009 32 H 3.327939 4.925403 5.933577 10.930002 2.141519 33 H 2.999413 2.717555 4.209043 9.418649 2.165581 34 H 4.022875 3.298845 3.917526 11.048558 2.202771 35 H 2.764391 5.292331 7.051431 9.268779 2.819094 36 H 4.039514 5.460202 6.747549 11.021585 2.763156 37 H 3.252131 6.374535 7.830171 10.137763 3.497060 38 H 3.752388 1.945246 4.033687 9.615358 1.929747 39 H 5.199069 3.496012 4.751682 11.357906 2.709196 40 H 7.576660 5.867247 5.274370 15.005375 4.724257 41 H 7.518834 5.168707 5.456826 13.820767 4.711593 42 H 6.403154 3.227062 2.154185 12.973349 3.908269 43 H 3.358842 7.255806 8.682593 7.738164 5.766176 44 H 7.142394 2.102567 2.149676 12.020228 4.873406 45 H 4.093867 8.330792 10.071787 5.636195 7.082075 46 H 2.452314 5.728238 7.917453 5.653416 4.738590 47 H 5.836969 9.733199 11.646059 3.491064 8.862121 48 H 4.845922 7.644726 9.863896 3.491079 7.148801 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892065 3.854883 2.489387 0.000000 16 C 3.162990 3.070266 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890578 18 C 3.665178 4.404093 5.861209 4.277684 2.217226 19 C 4.445686 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151930 21 C 4.803779 2.523864 3.402084 5.991575 5.401068 22 C 3.912916 4.503781 6.154463 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183377 6.522071 24 C 4.924542 5.527745 6.982613 5.318035 3.578032 25 C 5.570241 3.465703 4.006488 6.469743 6.135886 26 C 6.153968 6.680284 8.288286 6.583080 4.722116 27 C 5.200667 5.763227 6.971323 5.365771 4.115781 28 C 7.344226 7.807097 9.382644 7.655732 5.970267 29 C 6.562278 7.035387 8.236763 6.632471 5.501298 30 C 7.522331 7.964607 9.362877 7.679862 6.298507 31 C 8.895493 9.287336 10.656651 8.982936 7.708702 32 H 1.094781 2.806526 2.638672 2.154754 2.114108 33 H 2.845084 1.092472 3.455593 4.188009 2.618010 34 H 2.745431 1.088792 2.861019 4.219345 3.076983 35 H 2.163971 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881369 2.131164 3.614702 4.907392 40 H 5.161763 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704603 3.426535 5.379792 7.007019 42 H 4.969451 2.862398 3.711557 6.238412 5.568330 43 H 4.949660 5.364129 7.153280 5.830693 3.498204 44 H 6.419489 4.448451 4.798544 7.183226 6.978362 45 H 6.339650 6.867112 8.570011 6.883395 4.849153 46 H 4.546969 5.148504 6.111434 4.615953 3.709013 47 H 8.285557 8.718988 10.374764 8.627707 6.868254 48 H 7.027570 7.463030 8.476438 6.967874 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751687 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439892 4.090432 6.840405 4.147335 4.709933 22 C 6.648545 7.243176 1.373374 8.011390 8.523864 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880925 7.709736 1.467738 9.232391 9.085562 25 C 4.602944 4.080655 7.279573 5.198222 4.728675 26 C 9.106653 9.076560 2.508199 10.473420 10.449421 27 C 8.053495 7.460822 2.478564 9.350569 8.835531 28 C 10.293009 10.057130 3.777475 11.649530 11.440031 29 C 9.369790 8.619521 3.758545 10.646598 9.979895 30 C 10.414193 9.856200 4.267154 11.731565 11.230809 31 C 11.753783 11.065046 5.695680 13.054220 12.426724 32 H 2.755102 3.857033 4.315345 3.989173 4.830324 33 H 4.123341 4.468694 3.612853 5.446800 5.718615 34 H 2.909149 4.161199 4.713770 4.189096 5.155992 35 H 4.550839 3.809539 4.075210 5.572527 4.968491 36 H 3.362116 2.986567 5.339828 4.148935 3.837230 37 H 4.552747 4.616870 4.323524 5.521844 5.572831 38 H 3.982395 2.866162 4.858450 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414801 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348076 4.591103 7.109988 3.980719 5.090012 43 H 7.567354 8.279027 2.219691 8.921960 9.548458 44 H 5.483710 4.605622 7.994942 5.958427 5.140000 45 H 9.245811 9.484220 2.740926 10.618049 10.833727 46 H 7.274666 6.488062 2.666038 8.525536 7.850907 47 H 11.234363 11.094295 4.655296 12.600714 12.476574 48 H 9.697089 8.688950 4.628185 10.915319 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711896 8.835112 0.000000 24 C 7.860317 2.536344 9.745384 0.000000 25 C 2.089828 7.649765 5.229727 8.000343 0.000000 26 C 8.956495 3.029917 11.059131 1.403617 9.169647 27 C 7.983325 3.768199 9.669932 1.403621 7.768670 28 C 10.003549 4.411548 12.148271 2.425143 10.004879 29 C 9.139201 4.951282 10.892462 2.426007 8.733164 30 C 10.088753 5.212541 12.075893 2.799651 9.809025 31 C 11.324108 6.617391 13.335239 4.228203 10.894901 32 H 4.797871 4.233764 4.857158 5.688928 5.924621 33 H 3.247277 3.775306 6.101354 4.631399 3.889952 34 H 2.645771 4.497640 5.139725 5.981866 4.132603 35 H 6.304825 4.871555 5.719308 4.864148 6.452136 36 H 5.961842 5.803182 4.322919 6.375284 6.415504 37 H 6.876195 4.697748 5.948898 5.370381 7.496885 38 H 3.671093 5.579701 5.075965 5.536591 3.129198 39 H 4.554380 7.206550 3.375023 7.310001 4.103267 40 H 4.637728 8.530784 2.164090 9.965475 5.932836 41 H 5.519939 9.390087 2.146725 9.746125 5.204039 42 H 1.080769 6.922614 4.803421 8.247899 3.149724 43 H 7.584465 1.081201 9.808006 2.945851 8.443437 44 H 3.135173 8.478642 5.778310 8.578920 1.081216 45 H 9.135456 2.738617 11.322615 2.164558 9.573096 46 H 7.325297 4.029016 8.748696 2.148149 7.001431 47 H 10.886405 5.076620 13.148530 3.409852 10.947198 48 H 9.441534 5.892845 11.027415 3.411071 8.806664 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134414 8.076449 7.512776 8.386295 33 H 5.731919 4.911309 6.825856 6.150567 7.008409 34 H 7.024894 6.428273 8.244730 7.741148 8.563315 35 H 6.187815 4.660830 7.125686 5.841467 6.979789 36 H 7.661144 6.340359 8.715521 7.574395 8.680368 37 H 6.510378 5.573768 7.606900 6.818031 7.743757 38 H 6.874913 5.163950 7.722074 6.239978 7.448568 39 H 8.704086 6.881620 9.575457 7.946373 9.241528 40 H 11.150008 10.190684 12.375516 11.514759 12.545689 41 H 11.133079 9.363959 12.047913 10.426415 11.729343 42 H 9.279421 8.531286 10.408404 9.745104 10.622675 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750899 8.196890 10.477845 9.042898 10.156027 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323285 3.300969 0.000000 34 H 9.926266 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289578 4.727718 0.000000 36 H 9.955277 2.501188 4.743114 4.520028 1.775664 37 H 9.049615 2.483865 4.905996 4.855766 1.774300 38 H 8.613763 4.033237 2.566724 3.473949 3.486973 39 H 10.381278 4.310389 4.507693 4.621276 3.491033 40 H 13.895338 4.521078 6.125988 4.662505 6.452578 41 H 12.859456 5.808585 6.569947 6.159440 5.525949 42 H 11.905851 4.726940 3.641033 2.544233 6.711963 43 H 6.626645 5.172323 4.590775 5.263130 5.934274 44 H 11.147580 6.857716 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943543 7.047780 6.647656 46 H 4.597639 5.563058 4.413156 5.916034 3.817497 47 H 2.673705 8.957232 7.720749 9.090656 8.141806 48 H 2.673388 8.041607 6.637246 8.267316 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394604 0.000000 40 H 4.961061 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195804 7.016112 4.496698 5.224839 4.234376 43 H 6.849191 5.674891 6.556676 8.261248 9.376092 44 H 7.091689 8.242648 3.647941 4.459925 6.724310 45 H 7.970151 6.712350 7.409599 9.223246 11.207165 46 H 5.513695 4.974384 4.243031 5.854094 9.416328 47 H 9.700427 8.515529 8.757599 10.637848 13.290396 48 H 7.821894 7.237597 6.324918 7.910479 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432980 7.587235 0.000000 44 H 5.409185 4.166874 9.274835 0.000000 45 H 11.589707 9.337891 2.281227 10.236711 0.000000 46 H 8.334680 7.935882 4.777594 7.401134 4.298879 47 H 13.105067 11.246673 4.716159 11.429324 2.459446 48 H 10.351902 10.136522 6.332085 8.996078 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1693709621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1151124410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001285 -0.000001650 -0.000001354 2 9 0.000000918 -0.000001197 0.000001036 3 9 -0.000000607 0.000000899 0.000002711 4 8 -0.000000561 0.000000812 0.000000677 5 7 0.000000521 -0.000000508 0.000002161 6 7 0.000000056 -0.000000069 -0.000001439 7 7 -0.000000273 0.000000342 0.000002578 8 7 0.000000229 -0.000000421 0.000004035 9 7 -0.000000767 0.000001242 -0.000003404 10 6 -0.000000004 0.000000074 0.000000433 11 6 0.000000120 -0.000000135 -0.000000475 12 6 0.000000453 -0.000000896 0.000001185 13 6 -0.000000192 0.000000275 0.000001309 14 6 -0.000000327 0.000000622 -0.000001304 15 6 0.000000522 -0.000000733 -0.000001279 16 6 0.000000291 -0.000000337 0.000001312 17 6 -0.000000855 0.000001112 0.000001474 18 6 0.000000587 -0.000000682 -0.000001862 19 6 0.000000071 -0.000000185 0.000001860 20 6 -0.000000935 0.000001346 0.000001989 21 6 0.000000378 -0.000000862 0.000003312 22 6 0.000001129 -0.000001626 -0.000001940 23 6 -0.000000672 0.000000652 0.000002142 24 6 0.000000243 -0.000000311 -0.000002194 25 6 0.000000004 0.000000015 0.000003702 26 6 0.000000484 -0.000000763 -0.000002830 27 6 -0.000000392 0.000000528 -0.000001781 28 6 0.000000377 -0.000000303 -0.000003245 29 6 -0.000000542 0.000000976 -0.000002245 30 6 -0.000000283 0.000000482 -0.000002763 31 6 -0.000000699 0.000000875 -0.000003125 32 1 0.000000476 -0.000000739 -0.000000562 33 1 0.000000584 -0.000000826 0.000000868 34 1 0.000000953 -0.000001349 0.000001171 35 1 -0.000000765 0.000001038 -0.000001301 36 1 -0.000000592 0.000000835 -0.000000900 37 1 -0.000000205 0.000000336 -0.000002072 38 1 -0.000000597 0.000000774 0.000001295 39 1 -0.000001178 0.000001625 0.000001322 40 1 0.000000440 -0.000000683 0.000001986 41 1 -0.000001454 0.000001999 0.000002308 42 1 0.000001013 -0.000001603 0.000003196 43 1 0.000001514 -0.000002110 -0.000002197 44 1 -0.000000575 0.000000694 0.000004266 45 1 0.000001067 -0.000001405 -0.000003043 46 1 -0.000000679 0.000000927 -0.000001438 47 1 0.000000566 -0.000000725 -0.000003610 48 1 -0.000001126 0.000001635 -0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004266 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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= -1.77D-11 DEPred=-1.45D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.43362837D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. 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 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.240052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632810 2.627170 2 9 0 -3.562659 -1.018506 1.751304 3 9 0 -6.953591 -0.906291 -1.480992 4 8 0 -0.769908 0.275798 -1.203415 5 7 0 -2.139039 1.986195 0.764138 6 7 0 1.556390 -1.068331 0.257606 7 7 0 -1.855449 2.696741 -0.349174 8 7 0 -3.726653 3.486154 0.631581 9 7 0 8.613801 0.927573 -1.746033 10 6 0 -1.497873 -0.216078 -0.101655 11 6 0 -0.873042 -1.582434 0.305173 12 6 0 -1.382062 0.793752 1.068255 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802262 -2.536147 -0.888745 15 6 0 0.489373 -1.405809 0.914325 16 6 0 -3.934346 -0.803637 0.467651 17 6 0 -3.417772 -0.208012 -1.772168 18 6 0 2.655989 -0.964104 1.077919 19 6 0 -5.274482 -0.974172 0.158679 20 6 0 -4.752313 -0.367953 -2.134250 21 6 0 -3.261196 2.458875 1.325375 22 6 0 2.411946 -1.233501 2.402315 23 6 0 -5.660319 -0.748643 -1.156141 24 6 0 3.943140 -0.572107 0.491544 25 6 0 -2.836331 3.584685 -0.383256 26 6 0 5.139638 -0.644945 1.221768 27 6 0 3.983049 -0.109415 -0.833023 28 6 0 6.342566 -0.258781 0.652487 29 6 0 5.180591 0.277907 -1.414159 30 6 0 6.367998 0.206179 -0.671375 31 6 0 7.605742 0.603596 -1.263670 32 1 0 -1.530980 -2.008819 1.069280 33 1 0 -0.331586 1.063810 1.198882 34 1 0 -1.765733 0.383476 2.000960 35 1 0 -0.133830 -2.135158 -1.652078 36 1 0 -1.794021 -2.674801 -1.327221 37 1 0 -0.424418 -3.511155 -0.570261 38 1 0 -0.985532 1.225432 -1.277869 39 1 0 -2.686373 0.083506 -2.517739 40 1 0 -5.988707 -1.269866 0.918412 41 1 0 -5.088740 -0.202490 -3.151998 42 1 0 -3.687324 2.035998 2.224069 43 1 0 3.095246 -1.209138 3.239873 44 1 0 -2.900771 4.328129 -1.165668 45 1 0 5.137248 -1.017228 2.241198 46 1 0 3.057620 -0.056150 -1.396361 47 1 0 7.264175 -0.319461 1.222289 48 1 0 5.204271 0.637600 -2.437887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545605 4.266737 6.301771 0.000000 5 N 4.998339 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332755 8.687275 3.058256 4.821089 7 N 5.869755 4.596698 6.344596 2.787308 1.350838 8 N 7.094579 4.644635 5.845482 4.734547 2.188142 9 N 9.345222 12.817361 15.677276 9.421955 11.092574 10 C 3.815767 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395726 3.814250 12 C 3.593729 2.916477 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826790 14 C 3.952746 4.110095 6.391090 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983021 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255237 9.944617 4.298676 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884018 3.516316 5.730081 4.167387 1.340765 22 C 1.712524 6.013813 10.143985 5.040186 5.810467 23 C 7.505984 3.595309 1.342733 4.996782 4.854506 24 C 3.975730 7.623863 11.078869 5.079828 6.603947 25 C 7.016553 5.125746 6.190777 3.986414 2.087559 26 C 4.702747 8.726392 12.394329 6.453837 7.753158 27 C 4.966852 8.027633 10.984761 4.782905 6.665018 28 C 6.077123 9.994902 13.481795 7.370037 8.774395 29 C 6.285556 9.388570 12.192012 5.954230 7.825612 30 C 6.759503 10.295007 13.392453 7.158046 8.809020 31 C 8.184048 11.681372 14.639029 8.382279 10.049096 32 H 2.797426 2.360846 6.092961 3.311170 4.052528 33 H 3.241516 3.883432 7.410397 2.565954 2.075255 34 H 3.293380 2.292777 6.379762 3.357273 2.058591 35 H 4.400751 4.958507 6.931704 2.533496 5.181169 36 H 4.822402 3.917743 5.456413 3.125727 5.120323 37 H 3.893461 4.631578 7.088360 3.855031 5.911125 38 H 5.145125 4.566479 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331794 3.832821 40 H 6.972945 2.577325 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780833 3.093388 5.749178 4.832936 2.128631 43 H 2.449392 6.824945 11.106638 6.073489 6.613408 44 H 7.958228 6.126445 6.627513 4.578579 3.128744 45 H 4.435289 8.713689 12.651300 6.959293 8.009157 46 H 4.893373 7.393376 10.047599 3.846738 5.987002 47 H 6.780742 10.862267 14.484370 8.413375 9.692594 48 H 7.109461 9.856524 12.292797 6.111108 8.123784 6 7 8 9 10 6 N 0.000000 7 N 5.117088 0.000000 8 N 6.985251 2.255318 0.000000 9 N 7.602976 10.709171 12.825217 0.000000 10 C 3.191226 2.945104 4.383105 10.308145 0.000000 11 C 2.483688 4.438990 5.825823 10.025356 1.556551 12 C 3.571975 2.419622 3.596779 10.385345 1.549793 13 C 4.631444 3.311420 4.125864 11.733500 1.531781 14 C 3.005302 5.365021 6.865243 10.069485 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501123 4.152308 4.297942 12.858983 2.570162 17 C 5.440810 3.592124 4.418176 12.085072 2.544934 18 C 1.375826 5.982596 7.793724 6.859203 4.382409 19 C 6.832237 5.042153 4.744884 14.146694 3.860733 20 C 6.783158 4.579374 4.853446 13.434362 3.840038 21 C 6.065513 2.199277 1.324123 12.360986 3.507292 22 C 2.314959 6.420916 7.943113 7.768013 4.753073 23 C 7.360827 5.196047 4.986834 14.384303 4.326838 24 C 2.448988 6.709382 8.678411 5.391740 5.484822 25 C 6.430961 1.323532 1.353616 11.833128 4.039378 26 C 3.734773 7.909865 9.799255 4.832232 6.781735 27 C 2.828015 6.495897 8.632073 4.832473 5.530532 28 C 4.870194 8.771880 10.743098 3.509821 7.876741 29 C 4.212124 7.516036 9.685912 3.509863 6.824117 30 C 5.063493 8.598360 10.693826 2.592089 7.897773 31 C 6.457885 9.733020 11.845855 1.163537 9.214008 32 H 3.327940 4.925402 5.933572 10.930002 2.141519 33 H 2.999413 2.717554 4.209045 9.418653 2.165580 34 H 4.022875 3.298845 3.917527 11.048562 2.202772 35 H 2.764391 5.292332 7.051427 9.268775 2.819095 36 H 4.039514 5.460203 6.747543 11.021581 2.763157 37 H 3.252130 6.374535 7.830166 10.137759 3.497060 38 H 3.752385 1.945246 4.033685 9.615356 1.929747 39 H 5.199068 3.496012 4.751674 11.357900 2.709197 40 H 7.576660 5.867246 5.274361 15.005374 4.724256 41 H 7.518832 5.168707 5.456816 13.820760 4.711593 42 H 6.403154 3.227062 2.154185 12.973357 3.908265 43 H 3.358843 7.255793 8.682584 7.738168 5.766171 44 H 7.142392 2.102567 2.149676 12.020231 4.873403 45 H 4.093873 8.330750 10.071745 5.636194 7.082064 46 H 2.452307 5.728285 7.917501 5.653417 4.738603 47 H 5.836972 9.733166 11.646027 3.491063 8.862111 48 H 4.845919 7.644765 9.863939 3.491079 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486804 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803776 2.523864 3.402078 5.991571 5.401066 22 C 3.912915 4.503773 6.154460 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522071 24 C 4.924541 5.527743 6.982611 5.318035 3.578032 25 C 5.570238 3.465703 4.006483 6.469740 6.135883 26 C 6.153971 6.680268 8.288280 6.583091 4.722118 27 C 5.200663 5.763244 6.971325 5.365756 4.115779 28 C 7.344228 7.807084 9.382638 7.655741 5.970268 29 C 6.562274 7.035402 8.236765 6.632457 5.501297 30 C 7.522330 7.964608 9.362875 7.679859 6.298507 31 C 8.895492 9.287338 10.656648 8.982933 7.708702 32 H 1.094781 2.806524 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881370 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623912 5.704603 3.426535 5.379792 7.007018 42 H 4.969446 2.862397 3.711549 6.238406 5.568327 43 H 4.949659 5.364120 7.153276 5.830696 3.498204 44 H 6.419486 4.448450 4.798540 7.183224 6.978359 45 H 6.339656 6.867084 8.570003 6.883417 4.849157 46 H 4.546962 5.148538 6.111441 4.615923 3.709008 47 H 8.285560 8.718967 10.374755 8.627721 6.868256 48 H 7.027565 7.463056 8.476442 6.967852 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751685 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439884 4.090425 6.840402 4.147327 4.709925 22 C 6.648543 7.243172 1.373374 8.011388 8.523861 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709733 1.467738 9.232390 9.085559 25 C 4.602939 4.080650 7.279568 5.198217 4.728670 26 C 9.106649 9.076553 2.508199 10.473416 10.449415 27 C 8.053498 7.460822 2.478564 9.350570 8.835530 28 C 10.293005 10.057123 3.777476 11.649526 11.440025 29 C 9.369793 8.619520 3.758545 10.646599 9.979892 30 C 10.414192 9.856195 4.267154 11.731563 11.230804 31 C 11.753782 11.065041 5.695680 13.054218 12.426719 32 H 2.755102 3.857034 4.315346 3.989173 4.830324 33 H 4.123340 4.468693 3.612849 5.446799 5.718614 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550837 3.809538 4.075211 5.572525 4.968489 36 H 3.362115 2.986568 5.339829 4.148934 3.837230 37 H 4.552747 4.616871 4.323526 5.521843 5.572831 38 H 3.982394 2.866162 4.858444 5.029615 4.178625 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348067 4.591095 7.109986 3.980708 5.090003 43 H 7.567351 8.279022 2.219692 8.921958 9.548454 44 H 5.483705 4.605617 7.994936 5.958422 5.139995 45 H 9.245804 9.484213 2.740927 10.618044 10.833721 46 H 7.274673 6.488065 2.666037 8.525541 7.850908 47 H 11.234357 11.094286 4.655296 12.600708 12.476566 48 H 9.697094 8.688951 4.628185 10.915322 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711888 8.835110 0.000000 24 C 7.860317 2.536345 9.745382 0.000000 25 C 2.089828 7.649755 5.229722 8.000340 0.000000 26 C 8.956474 3.029916 11.059127 1.403617 9.169621 27 C 7.983350 3.768202 9.669931 1.403621 7.768694 28 C 10.003533 4.411547 12.148266 2.425143 10.004857 29 C 9.139225 4.951285 10.892461 2.426007 8.733188 30 C 10.088757 5.212543 12.075889 2.799651 9.809026 31 C 11.324113 6.617393 13.335235 4.228203 10.894903 32 H 4.797866 4.233765 4.857159 5.688929 5.924618 33 H 3.247279 3.775296 6.101354 4.631397 3.889952 34 H 2.645771 4.497633 5.139727 5.981865 4.132603 35 H 6.304822 4.871557 5.719306 4.864147 6.452133 36 H 5.961837 5.803184 4.322918 6.375284 6.415501 37 H 6.876191 4.697753 5.948898 5.370382 7.496882 38 H 3.671091 5.579692 5.075966 5.536585 3.129196 39 H 4.554374 7.206546 3.375023 7.309997 4.103262 40 H 4.637721 8.530784 2.164090 9.965475 5.932831 41 H 5.519932 9.390084 2.146725 9.746121 5.204034 42 H 1.080769 6.922608 4.803411 8.247900 3.149725 43 H 7.584456 1.081201 9.808003 2.945853 8.443425 44 H 3.135173 8.478632 5.778305 8.578915 1.081216 45 H 9.135419 2.738613 11.322610 2.164559 9.573052 46 H 7.325342 4.029019 8.748698 2.148149 7.001480 47 H 10.886377 5.076619 13.148524 3.409852 10.947163 48 H 9.441574 5.892848 11.027415 3.411071 8.806708 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134412 8.076452 7.512774 8.386295 33 H 5.731898 4.911331 6.825841 6.150587 7.008411 34 H 7.024880 6.428288 8.244719 7.741162 8.563317 35 H 6.187826 4.660813 7.125694 5.841451 6.979786 36 H 7.661154 6.340345 8.715529 7.574381 8.680365 37 H 6.510396 5.573747 7.606913 6.818012 7.743754 38 H 6.874896 5.163961 7.722058 6.239987 7.448564 39 H 8.704079 6.881619 9.575450 7.946370 9.241523 40 H 11.150005 10.190687 12.375513 11.514761 12.545689 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279403 8.531309 10.408390 9.745127 10.622681 43 H 2.927558 4.311156 4.259440 5.312248 5.292626 44 H 9.750871 8.196915 10.477820 9.042923 10.156027 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323289 3.300968 0.000000 34 H 9.926268 2.578025 1.778472 0.000000 35 H 8.219039 3.061663 4.289578 4.727718 0.000000 36 H 9.955273 2.501188 4.743114 4.520028 1.775663 37 H 9.049612 2.483865 4.905996 4.855765 1.774300 38 H 8.613760 4.033237 2.566723 3.473950 3.486974 39 H 10.381272 4.310390 4.507693 4.621277 3.491033 40 H 13.895337 4.521078 6.125989 4.662507 6.452576 41 H 12.859449 5.808586 6.569946 6.159441 5.525948 42 H 11.905858 4.726934 3.641035 2.544233 6.711958 43 H 6.626649 5.172323 4.590764 5.263121 5.934276 44 H 11.147581 6.857713 4.779915 5.184219 7.047455 45 H 4.583081 6.842653 5.943508 7.047753 6.647678 46 H 4.597639 5.563052 4.413198 5.916063 3.817462 47 H 2.673705 8.957237 7.720724 9.090637 8.141819 48 H 2.673388 8.041602 6.637278 8.267340 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133989 4.672333 2.394605 0.000000 40 H 4.961059 6.180682 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195796 7.016106 4.496696 5.224832 4.234365 43 H 6.849193 5.674896 6.556666 8.261244 9.376091 44 H 7.091687 8.242645 3.647939 4.459919 6.724306 45 H 7.970172 6.712384 7.409574 9.223239 11.207162 46 H 5.513667 4.974343 4.243061 5.854096 9.416333 47 H 9.700440 8.515552 8.757577 10.637838 13.290392 48 H 7.821871 7.237565 6.324938 7.910478 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989732 0.000000 43 H 10.432976 7.587228 0.000000 44 H 5.409179 4.166875 9.274823 0.000000 45 H 11.589702 9.337856 2.281217 10.236665 0.000000 46 H 8.334678 7.935923 4.777600 7.401185 4.298879 47 H 13.105060 11.246648 4.716157 11.429286 2.459446 48 H 10.351898 10.136559 6.332092 8.996124 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700372311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157786643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 -0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001270 -0.000001781 -0.000001493 2 9 0.000000788 -0.000001203 0.000001017 3 9 -0.000000701 0.000000873 0.000002686 4 8 -0.000000569 0.000000735 0.000000491 5 7 0.000000185 -0.000000556 0.000002514 6 7 0.000000191 -0.000000249 -0.000001454 7 7 -0.000000085 0.000000041 0.000002737 8 7 0.000000314 -0.000000511 0.000004096 9 7 -0.000000779 0.000001246 -0.000003434 10 6 -0.000000028 0.000000006 0.000000701 11 6 0.000000218 -0.000000267 -0.000000693 12 6 0.000000518 -0.000000593 0.000001202 13 6 -0.000000203 0.000000243 0.000001048 14 6 -0.000000412 0.000000507 -0.000001243 15 6 0.000000350 -0.000000544 -0.000000941 16 6 0.000000177 -0.000000407 0.000001389 17 6 -0.000000823 0.000001115 0.000001474 18 6 0.000000542 -0.000000679 -0.000001750 19 6 0.000000112 -0.000000166 0.000001838 20 6 -0.000001036 0.000001324 0.000002048 21 6 0.000000806 -0.000000975 0.000003047 22 6 0.000001131 -0.000001558 -0.000001892 23 6 -0.000000416 0.000000709 0.000002220 24 6 0.000000239 -0.000000278 -0.000002227 25 6 -0.000000421 0.000000381 0.000003742 26 6 0.000000709 -0.000000771 -0.000002775 27 6 -0.000000342 0.000000640 -0.000002048 28 6 0.000000306 -0.000000364 -0.000003194 29 6 -0.000000584 0.000000974 -0.000002116 30 6 -0.000000216 0.000000546 -0.000002920 31 6 -0.000000846 0.000000814 -0.000002996 32 1 0.000000570 -0.000000732 -0.000000593 33 1 0.000000541 -0.000000793 0.000000893 34 1 0.000000942 -0.000001349 0.000001059 35 1 -0.000000724 0.000001097 -0.000001323 36 1 -0.000000582 0.000000839 -0.000000887 37 1 -0.000000226 0.000000368 -0.000002090 38 1 -0.000000602 0.000000847 0.000001294 39 1 -0.000001159 0.000001602 0.000001354 40 1 0.000000467 -0.000000685 0.000002008 41 1 -0.000001469 0.000002005 0.000002267 42 1 0.000001046 -0.000001455 0.000003024 43 1 0.000001566 -0.000002111 -0.000002243 44 1 -0.000000585 0.000000737 0.000004205 45 1 0.000001066 -0.000001473 -0.000003049 46 1 -0.000000642 0.000000960 -0.000001439 47 1 0.000000570 -0.000000772 -0.000003576 48 1 -0.000001178 0.000001662 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000051 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= 4.00D-11 DEPred=-7.24D-12 R=-5.53D+00 Trust test=-5.53D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.43000634D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 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-0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.254216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632828 2.627171 2 9 0 -3.562655 -1.018485 1.751315 3 9 0 -6.953599 -0.906297 -1.480968 4 8 0 -0.769913 0.275776 -1.203432 5 7 0 -2.139026 1.986200 0.764109 6 7 0 1.556386 -1.068331 0.257610 7 7 0 -1.855440 2.696731 -0.349214 8 7 0 -3.726627 3.486173 0.631552 9 7 0 8.613790 0.927617 -1.746012 10 6 0 -1.497873 -0.216086 -0.101662 11 6 0 -0.873045 -1.582438 0.305179 12 6 0 -1.382053 0.793757 1.068236 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802267 -2.536163 -0.888731 15 6 0 0.489371 -1.405814 0.914329 16 6 0 -3.934345 -0.803630 0.467662 17 6 0 -3.417779 -0.208035 -1.772167 18 6 0 2.655987 -0.964111 1.077922 19 6 0 -5.274484 -0.974164 0.158697 20 6 0 -4.752322 -0.367975 -2.134242 21 6 0 -3.261172 2.458898 1.325353 22 6 0 2.411948 -1.233518 2.402316 23 6 0 -5.660326 -0.748649 -1.156125 24 6 0 3.943137 -0.572107 0.491548 25 6 0 -2.836315 3.584685 -0.383295 26 6 0 5.139645 -0.645016 1.221748 27 6 0 3.983033 -0.109334 -0.832991 28 6 0 6.342572 -0.258842 0.652472 29 6 0 5.180574 0.278000 -1.414122 30 6 0 6.367991 0.206202 -0.671362 31 6 0 7.605733 0.603630 -1.263652 32 1 0 -1.530983 -2.008815 1.069289 33 1 0 -0.331576 1.063813 1.198858 34 1 0 -1.765723 0.383492 2.000946 35 1 0 -0.133832 -2.135183 -1.652067 36 1 0 -1.794026 -2.674818 -1.327207 37 1 0 -0.424428 -3.511170 -0.570237 38 1 0 -0.985533 1.225409 -1.277895 39 1 0 -2.686382 0.083472 -2.517744 40 1 0 -5.988707 -1.269846 0.918436 41 1 0 -5.088753 -0.202523 -3.151990 42 1 0 -3.687296 2.036036 2.224056 43 1 0 3.095251 -1.209157 3.239872 44 1 0 -2.900755 4.328120 -1.165715 45 1 0 5.137263 -1.017369 2.241153 46 1 0 3.057596 -0.056016 -1.396312 47 1 0 7.264189 -0.319579 1.222255 48 1 0 5.204245 0.637757 -2.437828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545621 4.266738 6.301770 0.000000 5 N 4.998361 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058257 4.821077 7 N 5.869779 4.596699 6.344597 2.787308 1.350838 8 N 7.094600 4.644642 5.845501 4.734551 2.188142 9 N 9.345220 12.817348 15.677279 9.421951 11.092536 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593749 2.916478 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110101 6.391095 2.829680 4.997057 15 C 1.749178 4.155656 7.834843 2.983027 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536731 6.255232 9.944617 4.298684 5.638703 19 C 6.554759 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140098 4.557620 21 C 5.884036 3.516323 5.730095 4.167391 1.340764 22 C 1.712524 6.013811 10.143986 5.040201 5.810480 23 C 7.505984 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623856 11.078870 5.079833 6.603933 25 C 7.016576 5.125750 6.190786 3.986417 2.087559 26 C 4.702747 8.726393 12.394333 6.453854 7.753179 27 C 4.966850 8.027615 10.984760 4.782889 6.664953 28 C 6.077123 9.994900 13.481800 7.370050 8.774405 29 C 6.285554 9.388552 12.192013 5.954215 7.825547 30 C 6.759501 10.294996 13.392456 7.158045 8.808991 31 C 8.184045 11.681360 14.639032 8.382276 10.049062 32 H 2.797423 2.360848 6.092957 3.311170 4.052530 33 H 3.241542 3.883432 7.410397 2.565957 2.075255 34 H 3.293398 2.292776 6.379760 3.357273 2.058590 35 H 4.400743 4.958513 6.931714 2.533495 5.181169 36 H 4.822395 3.917753 5.456419 3.125721 5.120324 37 H 3.893445 4.631582 7.088362 3.855030 5.911126 38 H 5.145144 4.566480 6.340601 0.976647 2.465590 39 H 6.427000 4.495224 4.501521 2.331791 3.832823 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369100 42 H 5.780849 3.093400 5.749196 4.832941 2.128630 43 H 2.449393 6.824944 11.106640 6.073505 6.613423 44 H 7.958251 6.126448 6.627522 4.578581 3.128744 45 H 4.435289 8.713697 12.651303 6.959318 8.009211 46 H 4.893370 7.393350 10.047596 3.846702 5.986898 47 H 6.780742 10.862271 14.484376 8.413394 9.692625 48 H 7.109458 9.856500 12.292797 6.111082 8.123690 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709136 12.825167 0.000000 10 C 3.191222 2.945104 4.383112 10.308136 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571962 2.419622 3.596780 10.385316 1.549793 13 C 4.631442 3.311421 4.125876 11.733496 1.531781 14 C 3.005308 5.365020 6.865251 10.069500 2.546783 15 C 1.297574 4.891376 6.464219 8.861631 2.529195 16 C 5.501120 4.152308 4.297954 12.858976 2.570163 17 C 5.440811 3.592125 4.418192 12.085075 2.544934 18 C 1.375826 5.982597 7.793718 6.859201 4.382410 19 C 6.832235 5.042153 4.744898 14.146690 3.860733 20 C 6.783160 4.579375 4.853465 13.434368 3.840038 21 C 6.065500 2.199277 1.324123 12.360940 3.507297 22 C 2.314959 6.420933 7.943122 7.768010 4.753081 23 C 7.360827 5.196047 4.986852 14.384304 4.326838 24 C 2.448989 6.709373 8.678394 5.391738 5.484819 25 C 6.430952 1.323532 1.353616 11.833085 4.039381 26 C 3.734769 7.909894 9.799277 4.832231 6.781743 27 C 2.828021 6.495831 8.632000 4.832472 5.530513 28 C 4.870191 8.771898 10.743107 3.509821 7.876745 29 C 4.212129 7.515969 9.685834 3.509861 6.824098 30 C 5.063493 8.598334 10.693789 2.592089 7.897766 31 C 6.457886 9.732989 11.845811 1.163537 9.214000 32 H 3.327940 4.925403 5.933579 10.930003 2.141519 33 H 2.999398 2.717556 4.209042 9.418618 2.165581 34 H 4.022863 3.298845 3.917526 11.048532 2.202771 35 H 2.764395 5.292330 7.051435 9.268790 2.819095 36 H 4.039518 5.460200 6.747554 11.021595 2.763156 37 H 3.252140 6.374534 7.830174 10.137783 3.497060 38 H 3.752383 1.945245 4.033688 9.615342 1.929747 39 H 5.199069 3.496014 4.751689 11.357906 2.709196 40 H 7.576657 5.867245 5.274375 15.005367 4.724257 41 H 7.518835 5.168708 5.456836 13.820769 4.711593 42 H 6.403141 3.227062 2.154185 12.973309 3.908272 43 H 3.358842 7.255814 8.682596 7.738160 5.766179 44 H 7.142384 2.102567 2.149676 12.020188 4.873407 45 H 4.093863 8.330812 10.071805 5.636195 7.082080 46 H 2.452320 5.728172 7.917387 5.653416 4.738569 47 H 5.836967 9.733205 11.646060 3.491064 8.862122 48 H 4.845926 7.644661 9.863825 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740726 4.792098 2.440267 4.674962 6.151930 21 C 4.803781 2.523864 3.402088 5.991579 5.401065 22 C 3.912916 4.503783 6.154464 4.781115 2.437231 23 C 5.074315 5.062649 2.795194 5.183381 6.522071 24 C 4.924542 5.527731 6.982610 5.318040 3.578032 25 C 5.570242 3.465703 4.006490 6.469745 6.135886 26 C 6.153966 6.680283 8.288287 6.583075 4.722115 27 C 5.200669 5.763193 6.971314 5.365790 4.115783 28 C 7.344225 7.807090 9.382643 7.655731 5.970266 29 C 6.562280 7.035352 8.236754 6.632491 5.501300 30 C 7.522331 7.964585 9.362872 7.679871 6.298507 31 C 8.895493 9.287311 10.656645 8.982947 7.708701 32 H 1.094781 2.806527 2.638670 2.154754 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163971 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636361 6.479506 41 H 5.623912 5.704604 3.426535 5.379794 7.007020 42 H 4.969453 2.862398 3.711562 6.238417 5.568327 43 H 4.949660 5.364132 7.153281 5.830691 3.498204 44 H 6.419489 4.448451 4.798546 7.183227 6.978362 45 H 6.339645 6.867124 8.570014 6.883380 4.849150 46 H 4.546974 5.148456 6.111421 4.615985 3.709016 47 H 8.285555 8.718988 10.374765 8.627701 6.868252 48 H 7.027574 7.462985 8.476426 6.967902 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751688 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090438 6.840394 4.147340 4.709940 22 C 6.648544 7.243179 1.373374 8.011388 8.523866 23 C 2.370382 2.387632 8.613852 1.388699 1.387839 24 C 7.880920 7.709736 1.467738 9.232388 9.085563 25 C 4.602945 4.080660 7.279566 5.198224 4.728681 26 C 9.106652 9.076562 2.508199 10.473419 10.449423 27 C 8.053486 7.460818 2.478564 9.350562 8.835530 28 C 10.293006 10.057132 3.777475 11.649527 11.440033 29 C 9.369780 8.619518 3.758545 10.646591 9.979894 30 C 10.414186 9.856199 4.267153 11.731560 11.230809 31 C 11.753775 11.065044 5.695679 13.054214 12.426724 32 H 2.755101 3.857030 4.315345 3.989171 4.830320 33 H 4.123341 4.468695 3.612843 5.446800 5.718616 34 H 2.909148 4.161199 4.713760 4.189095 5.155992 35 H 4.550845 3.809545 4.075211 5.572534 4.968498 36 H 3.362123 2.986567 5.339829 4.148942 3.837232 37 H 4.552750 4.616870 4.323528 5.521847 5.572832 38 H 3.982394 2.866162 4.858451 5.029615 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348082 4.591110 7.109976 3.980726 5.090021 43 H 7.567353 8.279030 2.219691 8.921957 9.548460 44 H 5.483711 4.605626 7.994936 5.958428 5.140005 45 H 9.245812 9.484223 2.740925 10.618049 10.833729 46 H 7.274653 6.488055 2.666038 8.525527 7.850904 47 H 11.234362 11.094298 4.655296 12.600713 12.476576 48 H 9.697077 8.688944 4.628185 10.915310 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854056 0.000000 23 C 4.711903 8.835112 0.000000 24 C 7.860299 2.536344 9.745383 0.000000 25 C 2.089828 7.649770 5.229731 8.000327 0.000000 26 C 8.956492 3.029918 11.059131 1.403617 9.169650 27 C 7.983281 3.768197 9.669928 1.403621 7.768623 28 C 10.003538 4.411548 12.148271 2.425143 10.004873 29 C 9.139153 4.951280 10.892459 2.426007 8.733114 30 C 10.088721 5.212539 12.075891 2.799650 9.808995 31 C 11.324071 6.617389 13.335236 4.228202 10.894865 32 H 4.797873 4.233763 4.857155 5.688929 5.924622 33 H 3.247276 3.775310 6.101355 4.631381 3.889952 34 H 2.645771 4.497639 5.139724 5.981851 4.132603 35 H 6.304829 4.871552 5.719315 4.864152 6.452138 36 H 5.961848 5.803180 4.322924 6.375288 6.415505 37 H 6.876198 4.697744 5.948900 5.370391 7.496886 38 H 3.671094 5.579709 5.075965 5.536586 3.129199 39 H 4.554385 7.206554 3.375023 7.310003 4.103272 40 H 4.637732 8.530781 2.164090 9.965470 5.932837 41 H 5.519947 9.390090 2.146725 9.746128 5.204046 42 H 1.080769 6.922611 4.803430 8.247879 3.149724 43 H 7.584466 1.081201 9.808005 2.945850 8.443443 44 H 3.135173 8.478648 5.778313 8.578905 1.081216 45 H 9.135471 2.738619 11.322615 2.164558 9.573117 46 H 7.325236 4.029013 8.748691 2.148149 7.001364 47 H 10.886404 5.076620 13.148531 3.409852 10.947203 48 H 9.441471 5.892842 11.027410 3.411071 8.806594 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810321 6.134417 8.076448 7.512779 8.386296 33 H 5.731917 4.911266 6.825848 6.150525 7.008382 34 H 7.024891 6.428241 8.244721 7.741115 8.563292 35 H 6.187808 4.660851 7.125684 5.841488 6.979798 36 H 7.661139 6.340376 8.715520 7.574412 8.680376 37 H 6.510373 5.573799 7.606901 6.818063 7.743774 38 H 6.874919 5.163926 7.722075 6.239953 7.448556 39 H 8.704090 6.881618 9.575461 7.946371 9.241529 40 H 11.150006 10.190677 12.375512 11.514751 12.545683 41 H 11.133082 9.363960 12.047917 10.426416 11.729346 42 H 9.279416 8.531243 10.408391 9.745058 10.622643 43 H 2.927563 4.311146 4.259440 5.312238 5.292619 44 H 9.750903 8.196844 10.477840 9.042846 10.155996 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396482 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323256 3.300971 0.000000 34 H 9.926241 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289575 4.727716 0.000000 36 H 9.955286 2.501189 4.743113 4.520029 1.775664 37 H 9.049634 2.483864 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566725 3.473949 3.486973 39 H 10.381278 4.310385 4.507694 4.621276 3.491037 40 H 13.895331 4.521077 6.125988 4.662504 6.452585 41 H 12.859459 5.808582 6.569948 6.159440 5.525956 42 H 11.905814 4.726944 3.641032 2.544233 6.711968 43 H 6.626641 5.172323 4.590781 5.263130 5.934271 44 H 11.147543 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842641 5.943559 7.047789 6.647640 46 H 4.597638 5.563063 4.413095 5.915990 3.817534 47 H 2.673705 8.957230 7.720749 9.090654 8.141797 48 H 2.673387 8.041611 6.637192 8.267274 6.066439 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133982 4.672331 2.394605 0.000000 40 H 4.961069 6.180686 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501090 4.303193 42 H 6.195812 7.016116 4.496699 5.224845 4.234382 43 H 6.849189 5.674886 6.556686 8.261253 9.376088 44 H 7.091690 8.242649 3.647941 4.459930 6.724311 45 H 7.970137 6.712329 7.409614 9.223251 11.207164 46 H 5.513722 4.974433 4.242990 5.854088 9.416318 47 H 9.700421 8.515522 8.757605 10.637852 13.290394 48 H 7.821919 7.237641 6.324882 7.910474 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432983 7.587233 0.000000 44 H 5.409191 4.166874 9.274843 0.000000 45 H 11.589710 9.337902 2.281236 10.236735 0.000000 46 H 8.334679 7.935825 4.777588 7.401066 4.298879 47 H 13.105072 11.246669 4.716161 11.429331 2.459447 48 H 10.351903 10.136462 6.332079 8.996004 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696519400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153934318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001288 -0.000001648 -0.000001225 2 9 0.000000937 -0.000001215 0.000001080 3 9 -0.000000645 0.000000903 0.000002690 4 8 -0.000000483 0.000000832 0.000000738 5 7 0.000000508 -0.000000428 0.000002179 6 7 0.000000027 -0.000000090 -0.000001362 7 7 -0.000000316 0.000000407 0.000002644 8 7 0.000000230 -0.000000452 0.000004132 9 7 -0.000000814 0.000001230 -0.000003379 10 6 -0.000000132 0.000000113 0.000000399 11 6 0.000000134 -0.000000249 -0.000000538 12 6 0.000000471 -0.000000954 0.000001209 13 6 -0.000000238 0.000000236 0.000001341 14 6 -0.000000354 0.000000693 -0.000001253 15 6 0.000000577 -0.000000697 -0.000001442 16 6 0.000000358 -0.000000278 0.000001151 17 6 -0.000000784 0.000001110 0.000001537 18 6 0.000000645 -0.000000659 -0.000001894 19 6 0.000000019 -0.000000192 0.000001842 20 6 -0.000000896 0.000001368 0.000001959 21 6 0.000000307 -0.000000895 0.000003304 22 6 0.000001114 -0.000001611 -0.000002009 23 6 -0.000000669 0.000000607 0.000002245 24 6 0.000000157 -0.000000316 -0.000002201 25 6 0.000000112 -0.000000025 0.000003529 26 6 0.000000440 -0.000000764 -0.000002819 27 6 -0.000000408 0.000000481 -0.000001710 28 6 0.000000382 -0.000000330 -0.000003158 29 6 -0.000000699 0.000000987 -0.000002324 30 6 -0.000000330 0.000000454 -0.000002685 31 6 -0.000000422 0.000000943 -0.000003258 32 1 0.000000473 -0.000000737 -0.000000555 33 1 0.000000596 -0.000000842 0.000000859 34 1 0.000000978 -0.000001330 0.000001177 35 1 -0.000000765 0.000001033 -0.000001307 36 1 -0.000000585 0.000000836 -0.000000896 37 1 -0.000000202 0.000000333 -0.000002080 38 1 -0.000000606 0.000000769 0.000001287 39 1 -0.000001220 0.000001620 0.000001316 40 1 0.000000447 -0.000000683 0.000001988 41 1 -0.000001458 0.000002004 0.000002299 42 1 0.000001037 -0.000001613 0.000003179 43 1 0.000001496 -0.000002123 -0.000002182 44 1 -0.000000602 0.000000725 0.000004272 45 1 0.000001087 -0.000001388 -0.000003060 46 1 -0.000000662 0.000000918 -0.000001442 47 1 0.000000582 -0.000000714 -0.000003601 48 1 -0.000001111 0.000001628 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004272 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000060 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= -2.59D-11 DEPred=-2.25D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.50837556D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10887 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00001 0.00001 -3.12652 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 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-3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96779 -0.00000 0.00000 -0.00006 -0.00006 -2.96785 D90 0.17584 -0.00000 0.00000 -0.00006 -0.00006 0.17578 D91 0.18835 -0.00000 0.00000 -0.00006 -0.00006 0.18829 D92 -2.95121 -0.00000 0.00000 -0.00006 -0.00006 -2.95127 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.664215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632795 2.627172 2 9 0 -3.562661 -1.018510 1.751301 3 9 0 -6.953586 -0.906298 -1.481002 4 8 0 -0.769907 0.275808 -1.203408 5 7 0 -2.139047 1.986196 0.764145 6 7 0 1.556392 -1.068328 0.257606 7 7 0 -1.855455 2.696746 -0.349164 8 7 0 -3.726669 3.486146 0.631584 9 7 0 8.613807 0.927551 -1.746042 10 6 0 -1.497874 -0.216073 -0.101651 11 6 0 -0.873040 -1.582428 0.305175 12 6 0 -1.382067 0.793754 1.068261 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802259 -2.536139 -0.888745 15 6 0 0.489375 -1.405803 0.914326 16 6 0 -3.934345 -0.803639 0.467649 17 6 0 -3.417768 -0.208009 -1.772168 18 6 0 2.655991 -0.964098 1.077920 19 6 0 -5.274481 -0.974178 0.158673 20 6 0 -4.752309 -0.367953 -2.134254 21 6 0 -3.261210 2.458868 1.325378 22 6 0 2.411947 -1.233489 2.402317 23 6 0 -5.660316 -0.748647 -1.156148 24 6 0 3.943143 -0.572106 0.491543 25 6 0 -2.836343 3.584685 -0.383249 26 6 0 5.139641 -0.644943 1.221767 27 6 0 3.983053 -0.109420 -0.833026 28 6 0 6.342570 -0.258786 0.652484 29 6 0 5.180595 0.277896 -1.414164 30 6 0 6.368003 0.206169 -0.671380 31 6 0 7.605748 0.603579 -1.263677 32 1 0 -1.530977 -2.008816 1.069281 33 1 0 -0.331592 1.063816 1.198890 34 1 0 -1.765738 0.383476 2.000965 35 1 0 -0.133829 -2.135147 -1.652079 36 1 0 -1.794018 -2.674796 -1.327220 37 1 0 -0.424412 -3.511147 -0.570263 38 1 0 -0.985532 1.225440 -1.277861 39 1 0 -2.686369 0.083514 -2.517738 40 1 0 -5.988707 -1.269876 0.918404 41 1 0 -5.088734 -0.202488 -3.152002 42 1 0 -3.687340 2.035986 2.224068 43 1 0 3.095247 -1.209123 3.239875 44 1 0 -2.900783 4.328130 -1.165659 45 1 0 5.137250 -1.017222 2.241198 46 1 0 3.057624 -0.056156 -1.396364 47 1 0 7.264179 -0.319466 1.222287 48 1 0 5.204277 0.637585 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686017 0.000000 4 O 4.545599 4.266736 6.301772 0.000000 5 N 4.998333 3.468344 6.048719 2.944696 0.000000 6 N 2.562171 5.332758 8.687275 3.058256 4.821096 7 N 5.869748 4.596698 6.344598 2.787309 1.350838 8 N 7.094574 4.644630 5.845475 4.734544 2.188142 9 N 9.345223 12.817368 15.677276 9.421959 11.092594 10 C 3.815764 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814250 12 C 3.593723 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826789 14 C 3.952749 4.110093 6.391086 2.829683 4.997056 15 C 1.749178 4.155660 7.834843 2.983019 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255241 9.944617 4.298675 5.638713 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557617 21 C 5.884013 3.516311 5.730075 4.167385 1.340765 22 C 1.712524 6.013815 10.143985 5.040181 5.810467 23 C 7.505984 3.595309 1.342733 4.996783 4.854506 24 C 3.975730 7.623868 11.078869 5.079828 6.603958 25 C 7.016547 5.125743 6.190774 3.986413 2.087559 26 C 4.702747 8.726397 12.394330 6.453837 7.753167 27 C 4.966852 8.027639 10.984761 4.782908 6.665033 28 C 6.077124 9.994907 13.481796 7.370038 8.774408 29 C 6.285556 9.388576 12.192012 5.954234 7.825630 30 C 6.759504 10.295013 13.392454 7.158049 8.809037 31 C 8.184048 11.681379 14.639029 8.382282 10.049115 32 H 2.797427 2.360846 6.092962 3.311170 4.052527 33 H 3.241508 3.883432 7.410397 2.565953 2.075255 34 H 3.293375 2.292778 6.379764 3.357273 2.058591 35 H 4.400754 4.958504 6.931698 2.533497 5.181169 36 H 4.822404 3.917739 5.456408 3.125731 5.120322 37 H 3.893466 4.631577 7.088357 3.855031 5.911125 38 H 5.145118 4.566479 6.340603 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331795 3.832821 40 H 6.972946 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762148 5.369097 42 H 5.780829 3.093380 5.749169 4.832933 2.128630 43 H 2.449391 6.824948 11.106639 6.073483 6.613406 44 H 7.958221 6.126442 6.627510 4.578578 3.128744 45 H 4.435290 8.713693 12.651301 6.959292 8.009164 46 H 4.893373 7.393382 10.047599 3.846742 5.987018 47 H 6.780743 10.862273 14.484371 8.413375 9.692607 48 H 7.109461 9.856531 12.292797 6.111113 8.123805 6 7 8 9 10 6 N 0.000000 7 N 5.117095 0.000000 8 N 6.985258 2.255318 0.000000 9 N 7.602976 10.709191 12.825243 0.000000 10 C 3.191229 2.945105 4.383102 10.308151 0.000000 11 C 2.483687 4.438990 5.825820 10.025356 1.556551 12 C 3.571982 2.419622 3.596779 10.385360 1.549793 13 C 4.631445 3.311421 4.125858 11.733504 1.531781 14 C 3.005300 5.365022 6.865238 10.069479 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501125 4.152308 4.297936 12.858988 2.570162 17 C 5.440809 3.592125 4.418169 12.085073 2.544934 18 C 1.375826 5.982600 7.793731 6.859203 4.382411 19 C 6.832238 5.042155 4.744877 14.146698 3.860733 20 C 6.783157 4.579376 4.853439 13.434362 3.840038 21 C 6.065520 2.199277 1.324123 12.361010 3.507289 22 C 2.314959 6.420913 7.943114 7.768014 4.753071 23 C 7.360827 5.196049 4.986827 14.384304 4.326838 24 C 2.448988 6.709391 8.678424 5.391740 5.484825 25 C 6.430968 1.323532 1.353616 11.833153 4.039376 26 C 3.734773 7.909872 9.799268 4.832232 6.781737 27 C 2.828015 6.495912 8.632091 4.832473 5.530537 28 C 4.870194 8.771892 10.743115 3.509821 7.876744 29 C 4.212124 7.516054 9.685934 3.509863 6.824122 30 C 5.063493 8.598376 10.693847 2.592089 7.897778 31 C 6.457885 9.733039 11.845880 1.163537 9.214014 32 H 3.327939 4.925402 5.933569 10.930002 2.141519 33 H 2.999423 2.717553 4.209046 9.418671 2.165580 34 H 4.022882 3.298845 3.917527 11.048576 2.202772 35 H 2.764389 5.292332 7.051422 9.268769 2.819094 36 H 4.039512 5.460204 6.747537 11.021576 2.763157 37 H 3.252125 6.374536 7.830162 10.137746 3.497060 38 H 3.752388 1.945247 4.033683 9.615365 1.929747 39 H 5.199067 3.496014 4.751668 11.357900 2.709197 40 H 7.576661 5.867247 5.274355 15.005378 4.724256 41 H 7.518830 5.168709 5.456808 13.820758 4.711593 42 H 6.403161 3.227062 2.154185 12.973382 3.908261 43 H 3.358843 7.255789 8.682584 7.738168 5.766169 44 H 7.142398 2.102567 2.149676 12.020257 4.873402 45 H 4.093873 8.330754 10.071755 5.636194 7.082065 46 H 2.452307 5.728302 7.917519 5.653417 4.738609 47 H 5.836971 9.733176 11.646044 3.491063 8.862114 48 H 4.845918 7.644786 9.863964 3.491080 7.148817 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892065 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486805 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740726 4.792097 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401067 22 C 3.912915 4.503772 6.154459 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527752 6.982612 5.318032 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135883 26 C 6.153971 6.680276 8.288282 6.583089 4.722118 27 C 5.200663 5.763257 6.971328 5.365751 4.115779 28 C 7.344228 7.807095 9.382640 7.655737 5.970268 29 C 6.562274 7.035416 8.236768 6.632451 5.501297 30 C 7.522330 7.964621 9.362878 7.679854 6.298507 31 C 8.895492 9.287352 10.656652 8.982927 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861021 4.219345 3.076985 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636351 6.479509 41 H 5.623911 5.704604 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711542 6.238400 5.568329 43 H 4.949659 5.364118 7.153275 5.830697 3.498204 44 H 6.419485 4.448450 4.798537 7.183222 6.978359 45 H 6.339656 6.867089 8.570004 6.883417 4.849158 46 H 4.546962 5.148551 6.111444 4.615917 3.709008 47 H 8.285560 8.718976 10.374757 8.627718 6.868256 48 H 7.027565 7.463071 8.476446 6.967844 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751684 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439878 4.090420 6.840409 4.147321 4.709919 22 C 6.648544 7.243171 1.373374 8.011390 8.523860 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880927 7.709733 1.467738 9.232392 9.085558 25 C 4.602936 4.080647 7.279573 5.198214 4.728666 26 C 9.106652 9.076553 2.508200 10.473419 10.449414 27 C 8.053502 7.460822 2.478564 9.350573 8.835529 28 C 10.293008 10.057123 3.777476 11.649529 11.440024 29 C 9.369797 8.619521 3.758545 10.646602 9.979892 30 C 10.414196 9.856196 4.267154 11.731566 11.230803 31 C 11.753787 11.065042 5.695680 13.054221 12.426719 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123340 4.468693 3.612855 5.446800 5.718614 34 H 2.909152 4.161202 4.713773 4.189099 5.155995 35 H 4.550833 3.809533 4.075211 5.572520 4.968483 36 H 3.362110 2.986567 5.339828 4.148928 3.837228 37 H 4.552746 4.616869 4.323523 5.521841 5.572829 38 H 3.982394 2.866163 4.858444 5.029615 4.178626 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591088 7.109994 3.980699 5.089995 43 H 7.567353 8.279020 2.219692 8.921959 9.548453 44 H 5.483703 4.605614 7.994940 5.958420 5.139992 45 H 9.245807 9.484212 2.740927 10.618047 10.833721 46 H 7.274676 6.488065 2.666037 8.525543 7.850907 47 H 11.234360 11.094286 4.655296 12.600711 12.476566 48 H 9.697098 8.688952 4.628184 10.915324 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711882 8.835110 0.000000 24 C 7.860330 2.536345 9.745382 0.000000 25 C 2.089828 7.649753 5.229719 8.000350 0.000000 26 C 8.956487 3.029916 11.059127 1.403617 9.169632 27 C 7.983367 3.768202 9.669932 1.403621 7.768711 28 C 10.003550 4.411548 12.148267 2.425144 10.004871 29 C 9.139245 4.951285 10.892462 2.426007 8.733209 30 C 10.088777 5.212543 12.075890 2.799651 9.809045 31 C 11.324136 6.617393 13.335236 4.228203 10.894925 32 H 4.797863 4.233765 4.857160 5.688929 5.924616 33 H 3.247280 3.775295 6.101354 4.631408 3.889952 34 H 2.645771 4.497634 5.139728 5.981874 4.132604 35 H 6.304818 4.871559 5.719300 4.864145 6.452131 36 H 5.961831 5.803184 4.322913 6.375281 6.415499 37 H 6.876187 4.697754 5.948895 5.370375 7.496880 38 H 3.671090 5.579687 5.075967 5.536588 3.129195 39 H 4.554370 7.206543 3.375023 7.309996 4.103258 40 H 4.637715 8.530786 2.164090 9.965477 5.932829 41 H 5.519926 9.390082 2.146725 9.746119 5.204030 42 H 1.080769 6.922611 4.803403 8.247913 3.149725 43 H 7.584458 1.081201 9.808004 2.945853 8.443422 44 H 3.135173 8.478630 5.778302 8.578925 1.081216 45 H 9.135429 2.738614 11.322611 2.164559 9.573059 46 H 7.325359 4.029019 8.748698 2.148149 7.001498 47 H 10.886394 5.076619 13.148525 3.409852 10.947177 48 H 9.441596 5.892848 11.027415 3.411071 8.806732 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731908 4.911346 6.825853 6.150604 7.008426 34 H 7.024887 6.428300 8.244729 7.741176 8.563329 35 H 6.187825 4.660808 7.125692 5.841446 6.979781 36 H 7.661152 6.340341 8.715526 7.574376 8.680361 37 H 6.510390 5.573736 7.606906 6.818000 7.743744 38 H 6.874898 5.163969 7.722062 6.239996 7.448571 39 H 8.704078 6.881618 9.575449 7.946370 9.241522 40 H 11.150008 10.190690 12.375516 11.514764 12.545692 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279417 8.531326 10.408408 9.745147 10.622701 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750881 8.196932 10.477835 9.042944 10.156046 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323305 3.300968 0.000000 34 H 9.926282 2.578024 1.778471 0.000000 35 H 8.219034 3.061663 4.289580 4.727718 0.000000 36 H 9.955268 2.501188 4.743115 4.520027 1.775663 37 H 9.049600 2.483866 4.905997 4.855766 1.774300 38 H 8.613768 4.033237 2.566721 3.473950 3.486974 39 H 10.381272 4.310392 4.507692 4.621279 3.491029 40 H 13.895341 4.521079 6.125989 4.662508 6.452571 41 H 12.859447 5.808587 6.569946 6.159442 5.525941 42 H 11.905880 4.726929 3.641037 2.544233 6.711953 43 H 6.626650 5.172324 4.590762 5.263121 5.934278 44 H 11.147604 6.857712 4.779915 5.184219 7.047453 45 H 4.583081 6.842653 5.943514 7.047759 6.647679 46 H 4.597639 5.563052 4.413215 5.916075 3.817455 47 H 2.673705 8.957236 7.720735 9.090647 8.141818 48 H 2.673388 8.041602 6.637297 8.267354 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133990 4.672333 2.394605 0.000000 40 H 4.961053 6.180680 6.006824 4.954207 0.000000 41 H 4.505252 6.274432 4.731558 2.501089 4.303193 42 H 6.195788 7.016101 4.496694 5.224827 4.234356 43 H 6.849194 5.674898 6.556661 8.261241 9.376094 44 H 7.091685 8.242644 3.647939 4.459917 6.724304 45 H 7.970171 6.712381 7.409574 9.223238 11.207165 46 H 5.513663 4.974332 4.243070 5.854096 9.416335 47 H 9.700437 8.515544 8.757580 10.637837 13.290395 48 H 7.821866 7.237552 6.324950 7.910478 11.840018 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432974 7.587232 0.000000 44 H 5.409176 4.166875 9.274820 0.000000 45 H 11.589700 9.337867 2.281218 10.236672 0.000000 46 H 8.334676 7.935939 4.777600 7.401203 4.298879 47 H 13.105058 11.246666 4.716158 11.429299 2.459445 48 H 10.351896 10.136581 6.332092 8.996149 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699917618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157331685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3336 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2532 2066. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001192 -0.000001824 -0.000001526 2 9 0.000000749 -0.000001196 0.000000971 3 9 -0.000000713 0.000000863 0.000002692 4 8 -0.000000635 0.000000713 0.000000430 5 7 0.000000301 -0.000000629 0.000002397 6 7 0.000000274 -0.000000237 -0.000001367 7 7 -0.000000132 0.000000012 0.000002659 8 7 0.000000295 -0.000000479 0.000003952 9 7 -0.000000814 0.000001239 -0.000003423 10 6 0.000000050 -0.000000058 0.000000740 11 6 0.000000179 -0.000000185 -0.000000638 12 6 0.000000532 -0.000000544 0.000001188 13 6 -0.000000176 0.000000285 0.000000956 14 6 -0.000000402 0.000000428 -0.000001275 15 6 0.000000405 -0.000000522 -0.000000909 16 6 0.000000153 -0.000000452 0.000001532 17 6 -0.000000840 0.000001115 0.000001471 18 6 0.000000356 -0.000000713 -0.000001877 19 6 0.000000174 -0.000000167 0.000001907 20 6 -0.000001058 0.000001312 0.000002055 21 6 0.000000807 -0.000000906 0.000003110 22 6 0.000001236 -0.000001533 -0.000001877 23 6 -0.000000399 0.000000763 0.000002108 24 6 0.000000297 -0.000000286 -0.000002177 25 6 -0.000000439 0.000000373 0.000003970 26 6 0.000000740 -0.000000765 -0.000002807 27 6 -0.000000353 0.000000677 -0.000002102 28 6 0.000000257 -0.000000421 -0.000003073 29 6 -0.000000637 0.000000956 -0.000002112 30 6 -0.000000277 0.000000534 -0.000002943 31 6 -0.000000749 0.000000863 -0.000003034 32 1 0.000000587 -0.000000732 -0.000000602 33 1 0.000000526 -0.000000770 0.000000907 34 1 0.000000902 -0.000001376 0.000001066 35 1 -0.000000713 0.000001109 -0.000001327 36 1 -0.000000582 0.000000841 -0.000000888 37 1 -0.000000234 0.000000381 -0.000002087 38 1 -0.000000603 0.000000863 0.000001301 39 1 -0.000001130 0.000001606 0.000001368 40 1 0.000000454 -0.000000688 0.000002013 41 1 -0.000001475 0.000002002 0.000002269 42 1 0.000001014 -0.000001448 0.000003054 43 1 0.000001590 -0.000002104 -0.000002234 44 1 -0.000000568 0.000000705 0.000004215 45 1 0.000001054 -0.000001464 -0.000003033 46 1 -0.000000615 0.000000947 -0.000001436 47 1 0.000000586 -0.000000751 -0.000003575 48 1 -0.000001165 0.000001661 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000051 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= -2.14D-11 DEPred=-2.66D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.94968539D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 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 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.889295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632834 2.627169 2 9 0 -3.562654 -1.018487 1.751314 3 9 0 -6.953600 -0.906290 -1.480967 4 8 0 -0.769912 0.275775 -1.203433 5 7 0 -2.139023 1.986199 0.764112 6 7 0 1.556386 -1.068334 0.257608 7 7 0 -1.855437 2.696730 -0.349211 8 7 0 -3.726622 3.486173 0.631557 9 7 0 8.613788 0.927622 -1.746011 10 6 0 -1.497873 -0.216087 -0.101663 11 6 0 -0.873046 -1.582441 0.305176 12 6 0 -1.382051 0.793754 1.068236 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802268 -2.536164 -0.888735 15 6 0 0.489370 -1.405818 0.914327 16 6 0 -3.934345 -0.803629 0.467662 17 6 0 -3.417779 -0.208032 -1.772167 18 6 0 2.655986 -0.964113 1.077921 19 6 0 -5.274484 -0.974162 0.158697 20 6 0 -4.752323 -0.367970 -2.134241 21 6 0 -3.261168 2.458897 1.325356 22 6 0 2.411947 -1.233522 2.402314 23 6 0 -5.660326 -0.748645 -1.156124 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836310 3.584685 -0.383291 26 6 0 5.139641 -0.644999 1.221754 27 6 0 3.983034 -0.109350 -0.832997 28 6 0 6.342568 -0.258824 0.652478 29 6 0 5.180574 0.277985 -1.414128 30 6 0 6.367990 0.206204 -0.671362 31 6 0 7.605731 0.603634 -1.263651 32 1 0 -1.530984 -2.008818 1.069286 33 1 0 -0.331573 1.063808 1.198858 34 1 0 -1.765721 0.383489 2.000947 35 1 0 -0.133833 -2.135184 -1.652070 36 1 0 -1.794027 -2.674817 -1.327211 37 1 0 -0.424430 -3.511172 -0.570242 38 1 0 -0.985532 1.225409 -1.277895 39 1 0 -2.686382 0.083475 -2.517744 40 1 0 -5.988707 -1.269844 0.918436 41 1 0 -5.088754 -0.202516 -3.151989 42 1 0 -3.687292 2.036035 2.224059 43 1 0 3.095249 -1.209163 3.239871 44 1 0 -2.900750 4.328121 -1.165709 45 1 0 5.137257 -1.017338 2.241163 46 1 0 3.057599 -0.056045 -1.396322 47 1 0 7.264183 -0.319546 1.222265 48 1 0 5.204247 0.637729 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545621 4.266738 6.301770 0.000000 5 N 4.998359 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821074 7 N 5.869778 4.596698 6.344596 2.787307 1.350838 8 N 7.094598 4.644643 5.845501 4.734551 2.188142 9 N 9.345220 12.817346 15.677278 9.421949 11.092530 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593748 2.916478 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110102 6.391096 2.829679 4.997057 15 C 1.749178 4.155656 7.834843 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944617 4.298683 5.638699 19 C 6.554759 2.338538 2.347879 4.869179 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884035 3.516324 5.730095 4.167391 1.340764 22 C 1.712524 6.013809 10.143985 5.040200 5.810476 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623854 11.078870 5.079831 6.603929 25 C 7.016575 5.125750 6.190786 3.986417 2.087559 26 C 4.702747 8.726389 12.394332 6.453850 7.753166 27 C 4.966850 8.027615 10.984760 4.782891 6.664958 28 C 6.077123 9.994896 13.481798 7.370046 8.774393 29 C 6.285554 9.388552 12.192013 5.954216 7.825549 30 C 6.759501 10.294994 13.392455 7.158043 8.808985 31 C 8.184046 11.681358 14.639031 8.382274 10.049056 32 H 2.797423 2.360848 6.092957 3.311170 4.052530 33 H 3.241540 3.883432 7.410397 2.565957 2.075255 34 H 3.293397 2.292776 6.379760 3.357273 2.058590 35 H 4.400743 4.958513 6.931716 2.533495 5.181169 36 H 4.822395 3.917754 5.456421 3.125720 5.120324 37 H 3.893445 4.631582 7.088363 3.855030 5.911126 38 H 5.145144 4.566480 6.340601 0.976647 2.465590 39 H 6.427000 4.495224 4.501521 2.331791 3.832823 40 H 6.972942 2.577324 2.611576 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369100 42 H 5.780847 3.093400 5.749197 4.832941 2.128631 43 H 2.449393 6.824942 11.106638 6.073505 6.613420 44 H 7.958250 6.126448 6.627521 4.578581 3.128744 45 H 4.435289 8.713691 12.651301 6.959313 8.009193 46 H 4.893371 7.393353 10.047597 3.846707 5.986912 47 H 6.780742 10.862266 14.484374 8.413389 9.692608 48 H 7.109459 9.856501 12.292797 6.111084 8.123698 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709130 12.825160 0.000000 10 C 3.191221 2.945104 4.383112 10.308134 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571960 2.419622 3.596780 10.385312 1.549793 13 C 4.631441 3.311420 4.125877 11.733494 1.531781 14 C 3.005308 5.365020 6.865252 10.069501 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501120 4.152307 4.297955 12.858974 2.570163 17 C 5.440811 3.592125 4.418192 12.085073 2.544934 18 C 1.375826 5.982593 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744898 14.146688 3.860733 20 C 6.783160 4.579375 4.853465 13.434366 3.840038 21 C 6.065498 2.199277 1.324123 12.360933 3.507297 22 C 2.314959 6.420930 7.943119 7.768010 4.753079 23 C 7.360827 5.196047 4.986852 14.384303 4.326838 24 C 2.448989 6.709368 8.678389 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833078 4.039381 26 C 3.734770 7.909880 9.799262 4.832231 6.781739 27 C 2.828019 6.495836 8.632005 4.832472 5.530514 28 C 4.870192 8.771885 10.743092 3.509821 7.876742 29 C 4.212128 7.515972 9.685838 3.509862 6.824099 30 C 5.063493 8.598328 10.693782 2.592089 7.897764 31 C 6.457886 9.732983 11.845804 1.163537 9.213998 32 H 3.327940 4.925403 5.933579 10.930003 2.141519 33 H 2.999395 2.717556 4.209042 9.418614 2.165581 34 H 4.022861 3.298845 3.917526 11.048528 2.202771 35 H 2.764395 5.292330 7.051436 9.268790 2.819096 36 H 4.039518 5.460200 6.747555 11.021595 2.763156 37 H 3.252142 6.374534 7.830174 10.137786 3.497060 38 H 3.752381 1.945244 4.033688 9.615339 1.929747 39 H 5.199069 3.496013 4.751689 11.357904 2.709196 40 H 7.576657 5.867245 5.274375 15.005366 4.724257 41 H 7.518835 5.168708 5.456836 13.820768 4.711593 42 H 6.403139 3.227062 2.154185 12.973303 3.908272 43 H 3.358842 7.255811 8.682592 7.738161 5.766178 44 H 7.142382 2.102567 2.149676 12.020180 4.873406 45 H 4.093865 8.330793 10.071782 5.636195 7.082075 46 H 2.452316 5.728188 7.917402 5.653416 4.738573 47 H 5.836968 9.733187 11.646039 3.491064 8.862116 48 H 4.845924 7.644671 9.863836 3.491078 7.148785 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829178 20 C 4.740727 4.792098 2.440267 4.674963 6.151930 21 C 4.803781 2.523864 3.402089 5.991579 5.401065 22 C 3.912916 4.503780 6.154463 4.781115 2.437231 23 C 5.074315 5.062649 2.795194 5.183382 6.522071 24 C 4.924542 5.527727 6.982609 5.318041 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135885 26 C 6.153967 6.680273 8.288284 6.583081 4.722116 27 C 5.200668 5.763196 6.971315 5.365786 4.115782 28 C 7.344226 7.807081 9.382640 7.655736 5.970267 29 C 6.562279 7.035354 8.236755 6.632487 5.501299 30 C 7.522331 7.964581 9.362871 7.679872 6.298507 31 C 8.895493 9.287307 10.656643 8.982948 7.708701 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235432 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636363 6.479506 41 H 5.623912 5.704604 3.426535 5.379795 7.007020 42 H 4.969453 2.862398 3.711563 6.238418 5.568326 43 H 4.949660 5.364130 7.153280 5.830691 3.498204 44 H 6.419489 4.448451 4.798546 7.183227 6.978361 45 H 6.339648 6.867110 8.570010 6.883391 4.849151 46 H 4.546971 5.148466 6.111424 4.615974 3.709014 47 H 8.285556 8.718975 10.374760 8.627709 6.868253 48 H 7.027572 7.462991 8.476427 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751688 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090438 6.840390 4.147340 4.709940 22 C 6.648542 7.243178 1.373374 8.011386 8.523865 23 C 2.370382 2.387632 8.613852 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602945 4.080660 7.279562 5.198224 4.728680 26 C 9.106649 9.076560 2.508199 10.473416 10.449421 27 C 8.053486 7.460819 2.478564 9.350562 8.835530 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369780 8.619518 3.758545 10.646591 9.979893 30 C 10.414185 9.856198 4.267153 11.731558 11.230808 31 C 11.753774 11.065042 5.695679 13.054212 12.426723 32 H 2.755100 3.857030 4.315345 3.989170 4.830320 33 H 4.123340 4.468694 3.612839 5.446800 5.718616 34 H 2.909148 4.161199 4.713757 4.189095 5.155993 35 H 4.550846 3.809546 4.075211 5.572535 4.968499 36 H 3.362124 2.986568 5.339830 4.148944 3.837233 37 H 4.552751 4.616871 4.323530 5.521848 5.572833 38 H 3.982394 2.866162 4.858449 5.029614 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348083 4.591111 7.109972 3.980727 5.090021 43 H 7.567351 8.279029 2.219691 8.921956 9.548459 44 H 5.483710 4.605626 7.994932 5.958428 5.140005 45 H 9.245808 9.484221 2.740926 10.618046 10.833727 46 H 7.274655 6.488057 2.666037 8.525529 7.850905 47 H 11.234358 11.094295 4.655296 12.600709 12.476574 48 H 9.697078 8.688945 4.628185 10.915311 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711903 8.835111 0.000000 24 C 7.860294 2.536344 9.745382 0.000000 25 C 2.089828 7.649766 5.229731 8.000322 0.000000 26 C 8.956478 3.029917 11.059129 1.403617 9.169635 27 C 7.983285 3.768198 9.669928 1.403621 7.768629 28 C 10.003525 4.411547 12.148269 2.425143 10.004858 29 C 9.139156 4.951281 10.892459 2.426007 8.733117 30 C 10.088716 5.212540 12.075890 2.799650 9.808989 31 C 11.324065 6.617390 13.335235 4.228202 10.894858 32 H 4.797873 4.233763 4.857155 5.688929 5.924622 33 H 3.247276 3.775306 6.101355 4.631376 3.889951 34 H 2.645771 4.497636 5.139725 5.981847 4.132603 35 H 6.304829 4.871552 5.719317 4.864153 6.452138 36 H 5.961849 5.803181 4.322925 6.375289 6.415506 37 H 6.876198 4.697746 5.948901 5.370394 7.496886 38 H 3.671094 5.579708 5.075965 5.536583 3.129198 39 H 4.554386 7.206554 3.375023 7.310002 4.103272 40 H 4.637733 8.530780 2.164090 9.965469 5.932837 41 H 5.519947 9.390089 2.146725 9.746127 5.204046 42 H 1.080769 6.922607 4.803430 8.247874 3.149724 43 H 7.584462 1.081201 9.808004 2.945850 8.443440 44 H 3.135173 8.478645 5.778313 8.578899 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573095 46 H 7.325250 4.029015 8.748692 2.148149 7.001380 47 H 10.886385 5.076620 13.148529 3.409852 10.947182 48 H 9.441480 5.892843 11.027411 3.411071 8.806604 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810322 6.134416 8.076449 7.512778 8.386296 33 H 5.731905 4.911270 6.825837 6.150527 7.008377 34 H 7.024881 6.428243 8.244712 7.741117 8.563289 35 H 6.187814 4.660846 7.125688 5.841483 6.979798 36 H 7.661144 6.340371 8.715524 7.574408 8.680376 37 H 6.510382 5.573793 7.606909 6.818059 7.743776 38 H 6.874912 5.163929 7.722067 6.239955 7.448553 39 H 8.704089 6.881618 9.575459 7.946371 9.241528 40 H 11.150003 10.190677 12.375510 11.514751 12.545682 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279402 8.531247 10.408378 9.745060 10.622638 43 H 2.927561 4.311148 4.259440 5.312240 5.292620 44 H 9.750887 8.196849 10.477824 9.042849 10.155990 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926237 2.578028 1.778472 0.000000 35 H 8.219054 3.061663 4.289574 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520030 1.775664 37 H 9.049637 2.483864 4.905994 4.855765 1.774300 38 H 8.613745 4.033237 2.566725 3.473949 3.486973 39 H 10.381277 4.310385 4.507694 4.621276 3.491038 40 H 13.895329 4.521077 6.125988 4.662505 6.452586 41 H 12.859458 5.808581 6.569948 6.159440 5.525957 42 H 11.905808 4.726944 3.641031 2.544233 6.711968 43 H 6.626642 5.172323 4.590778 5.263127 5.934271 44 H 11.147535 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842644 5.943541 7.047775 6.647649 46 H 4.597638 5.563061 4.413107 5.915999 3.817521 47 H 2.673705 8.957232 7.720734 9.090642 8.141805 48 H 2.673387 8.041609 6.637199 8.267279 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133982 4.672331 2.394605 0.000000 40 H 4.961071 6.180687 6.006823 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501090 4.303193 42 H 6.195813 7.016116 4.496699 5.224845 4.234383 43 H 6.849190 5.674887 6.556685 8.261253 9.376087 44 H 7.091690 8.242649 3.647941 4.459929 6.724311 45 H 7.970147 6.712345 7.409604 9.223249 11.207161 46 H 5.513712 4.974418 4.243001 5.854090 9.416320 47 H 9.700428 8.515534 8.757595 10.637849 13.290390 48 H 7.821911 7.237631 6.324887 7.910475 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432982 7.587229 0.000000 44 H 5.409191 4.166874 9.274840 0.000000 45 H 11.589708 9.337882 2.281230 10.236712 0.000000 46 H 8.334680 7.935837 4.777591 7.401083 4.298879 47 H 13.105070 11.246651 4.716159 11.429309 2.459447 48 H 10.351903 10.136470 6.332082 8.996015 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698470662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155885576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2910 1150. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001349 -0.000001672 -0.000001313 2 9 0.000000921 -0.000001225 0.000001092 3 9 -0.000000640 0.000000900 0.000002689 4 8 -0.000000464 0.000000816 0.000000683 5 7 0.000000296 -0.000000477 0.000002349 6 7 0.000000008 -0.000000115 -0.000001471 7 7 -0.000000170 0.000000330 0.000002733 8 7 0.000000250 -0.000000502 0.000004235 9 7 -0.000000846 0.000001213 -0.000003375 10 6 -0.000000127 0.000000133 0.000000478 11 6 0.000000180 -0.000000292 -0.000000615 12 6 0.000000489 -0.000000874 0.000001216 13 6 -0.000000224 0.000000230 0.000001306 14 6 -0.000000370 0.000000680 -0.000001243 15 6 0.000000447 -0.000000669 -0.000001280 16 6 0.000000280 -0.000000286 0.000001162 17 6 -0.000000796 0.000001115 0.000001503 18 6 0.000000723 -0.000000700 -0.000001786 19 6 0.000000019 -0.000000185 0.000001795 20 6 -0.000000948 0.000001356 0.000001987 21 6 0.000000484 -0.000000962 0.000003191 22 6 0.000001042 -0.000001581 -0.000001919 23 6 -0.000000602 0.000000610 0.000002298 24 6 0.000000216 -0.000000295 -0.000002221 25 6 -0.000000064 0.000000116 0.000003431 26 6 0.000000462 -0.000000752 -0.000002795 27 6 -0.000000395 0.000000489 -0.000001762 28 6 0.000000359 -0.000000339 -0.000003134 29 6 -0.000000688 0.000000990 -0.000002315 30 6 -0.000000340 0.000000471 -0.000002731 31 6 -0.000000410 0.000000947 -0.000003246 32 1 0.000000497 -0.000000737 -0.000000551 33 1 0.000000588 -0.000000842 0.000000864 34 1 0.000000984 -0.000001322 0.000001125 35 1 -0.000000763 0.000001042 -0.000001306 36 1 -0.000000579 0.000000838 -0.000000891 37 1 -0.000000207 0.000000338 -0.000002085 38 1 -0.000000608 0.000000774 0.000001292 39 1 -0.000001210 0.000001618 0.000001319 40 1 0.000000464 -0.000000683 0.000001989 41 1 -0.000001458 0.000002007 0.000002284 42 1 0.000001059 -0.000001559 0.000003094 43 1 0.000001496 -0.000002120 -0.000002220 44 1 -0.000000605 0.000000748 0.000004244 45 1 0.000001094 -0.000001405 -0.000003070 46 1 -0.000000670 0.000000931 -0.000001459 47 1 0.000000596 -0.000000729 -0.000003590 48 1 -0.000001121 0.000001632 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000046 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= 7.73D-12 DEPred=-1.89D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.94101225D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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-3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.161127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632788 2.627174 2 9 0 -3.562662 -1.018514 1.751299 3 9 0 -6.953584 -0.906303 -1.481007 4 8 0 -0.769907 0.275814 -1.203404 5 7 0 -2.139053 1.986197 0.764149 6 7 0 1.556394 -1.068326 0.257607 7 7 0 -1.855461 2.696749 -0.349159 8 7 0 -3.726679 3.486143 0.631587 9 7 0 8.613812 0.927537 -1.746047 10 6 0 -1.497874 -0.216070 -0.101649 11 6 0 -0.873039 -1.582425 0.305176 12 6 0 -1.382071 0.793756 1.068265 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802256 -2.536134 -0.888746 15 6 0 0.489376 -1.405798 0.914327 16 6 0 -3.934346 -0.803641 0.467647 17 6 0 -3.417767 -0.208007 -1.772169 18 6 0 2.655993 -0.964095 1.077920 19 6 0 -5.274481 -0.974183 0.158669 20 6 0 -4.752307 -0.367952 -2.134256 21 6 0 -3.261218 2.458865 1.325380 22 6 0 2.411948 -1.233483 2.402318 23 6 0 -5.660314 -0.748650 -1.156151 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836351 3.584685 -0.383245 26 6 0 5.139642 -0.644941 1.221768 27 6 0 3.983056 -0.109425 -0.833028 28 6 0 6.342572 -0.258787 0.652484 29 6 0 5.180599 0.277888 -1.414168 30 6 0 6.368006 0.206162 -0.671383 31 6 0 7.605752 0.603568 -1.263681 32 1 0 -1.530975 -2.008814 1.069281 33 1 0 -0.331596 1.063820 1.198895 34 1 0 -1.765742 0.383476 2.000968 35 1 0 -0.133827 -2.135140 -1.652079 36 1 0 -1.794015 -2.674792 -1.327220 37 1 0 -0.424408 -3.511142 -0.570265 38 1 0 -0.985534 1.225446 -1.277857 39 1 0 -2.686368 0.083519 -2.517737 40 1 0 -5.988707 -1.269883 0.918399 41 1 0 -5.088731 -0.202486 -3.152004 42 1 0 -3.687349 2.035981 2.224069 43 1 0 3.095248 -1.209116 3.239876 44 1 0 -2.900792 4.328131 -1.165653 45 1 0 5.137251 -1.017216 2.241200 46 1 0 3.057627 -0.056163 -1.396368 47 1 0 7.264181 -0.319466 1.222287 48 1 0 5.204281 0.637572 -2.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545597 4.266736 6.301772 0.000000 5 N 4.998330 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332760 8.687275 3.058257 4.821101 7 N 5.869745 4.596699 6.344598 2.787309 1.350838 8 N 7.094572 4.644630 5.845473 4.734544 2.188142 9 N 9.345223 12.817373 15.677277 9.421963 11.092607 10 C 3.815762 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593721 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826789 14 C 3.952751 4.110091 6.391084 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983018 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298675 5.638718 19 C 6.554761 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884011 3.516311 5.730073 4.167385 1.340765 22 C 1.712524 6.013818 10.143986 5.040179 5.810468 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078870 5.079830 6.603966 25 C 7.016544 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453838 7.753174 27 C 4.966852 8.027643 10.984762 4.782912 6.665045 28 C 6.077124 9.994911 13.481797 7.370039 8.774417 29 C 6.285557 9.388581 12.192013 5.954238 7.825643 30 C 6.759504 10.295018 13.392455 7.158052 8.809048 31 C 8.184049 11.681383 14.639030 8.382286 10.049128 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241506 3.883432 7.410397 2.565953 2.075255 34 H 3.293374 2.292778 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931695 2.533496 5.181169 36 H 4.822405 3.917736 5.456405 3.125732 5.120322 37 H 3.893469 4.631576 7.088356 3.855031 5.911125 38 H 5.145115 4.566479 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832820 40 H 6.972948 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780828 3.093380 5.749167 4.832932 2.128630 43 H 2.449391 6.824950 11.106640 6.073481 6.613407 44 H 7.958219 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713696 12.651302 6.959292 8.009168 46 H 4.893373 7.393386 10.047600 3.846747 5.987032 47 H 6.780743 10.862276 14.484372 8.413376 9.692615 48 H 7.109461 9.856535 12.292798 6.111118 8.123820 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709206 12.825261 0.000000 10 C 3.191231 2.945105 4.383102 10.308156 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571987 2.419622 3.596779 10.385370 1.549793 13 C 4.631446 3.311421 4.125857 11.733507 1.531781 14 C 3.005298 5.365022 6.865237 10.069475 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297935 12.858992 2.570162 17 C 5.440810 3.592125 4.418168 12.085075 2.544934 18 C 1.375826 5.982604 7.793737 6.859203 4.382412 19 C 6.832239 5.042155 4.744875 14.146701 3.860733 20 C 6.783158 4.579376 4.853437 13.434363 3.840038 21 C 6.065525 2.199277 1.324123 12.361026 3.507288 22 C 2.314959 6.420913 7.943116 7.768014 4.753072 23 C 7.360827 5.196049 4.986825 14.384306 4.326838 24 C 2.448988 6.709399 8.678433 5.391740 5.484827 25 C 6.430973 1.323532 1.353617 11.833169 4.039376 26 C 3.734773 7.909879 9.799277 4.832232 6.781739 27 C 2.828014 6.495924 8.632104 4.832473 5.530541 28 C 4.870194 8.771900 10.743126 3.509821 7.876747 29 C 4.212124 7.516068 9.685949 3.509863 6.824127 30 C 5.063493 8.598388 10.693861 2.592089 7.897781 31 C 6.457885 9.733052 11.845896 1.163537 9.214018 32 H 3.327939 4.925402 5.933569 10.930001 2.141519 33 H 2.999429 2.717553 4.209046 9.418683 2.165580 34 H 4.022887 3.298845 3.917527 11.048586 2.202772 35 H 2.764388 5.292332 7.051421 9.268765 2.819093 36 H 4.039511 5.460205 6.747535 11.021572 2.763158 37 H 3.252121 6.374536 7.830162 10.137738 3.497060 38 H 3.752391 1.945247 4.033683 9.615373 1.929747 39 H 5.199067 3.496014 4.751667 11.357902 2.709197 40 H 7.576662 5.867247 5.274354 15.005381 4.724256 41 H 7.518830 5.168708 5.456806 13.820758 4.711593 42 H 6.403166 3.227062 2.154185 12.973397 3.908261 43 H 3.358842 7.255789 8.682586 7.738169 5.766168 44 H 7.142403 2.102567 2.149676 12.020274 4.873402 45 H 4.093873 8.330758 10.071760 5.636194 7.082067 46 H 2.452307 5.728316 7.917533 5.653417 4.738614 47 H 5.836971 9.733184 11.646054 3.491063 8.862116 48 H 4.845918 7.644803 9.863982 3.491080 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060868 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803773 2.523864 3.402071 5.991566 5.401068 22 C 3.912915 4.503773 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527759 6.982614 5.318030 3.578032 25 C 5.570237 3.465703 4.006480 6.469738 6.135884 26 C 6.153971 6.680281 8.288283 6.583087 4.722119 27 C 5.200663 5.763266 6.971331 5.365747 4.115779 28 C 7.344228 7.807101 9.382642 7.655735 5.970269 29 C 6.562274 7.035427 8.236771 6.632447 5.501297 30 C 7.522330 7.964630 9.362881 7.679851 6.298507 31 C 8.895492 9.287362 10.656655 8.982923 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076986 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161761 5.049966 3.426967 5.636349 6.479509 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969442 2.862397 3.711541 6.238399 5.568330 43 H 4.949659 5.364119 7.153275 5.830697 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867092 8.570005 6.883417 4.849158 46 H 4.546962 5.148562 6.111447 4.615912 3.709008 47 H 8.285560 8.718982 10.374759 8.627716 6.868256 48 H 7.027564 7.463083 8.476450 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751684 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090418 6.840415 4.147320 4.709918 22 C 6.648546 7.243171 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709733 1.467738 9.232394 9.085559 25 C 4.602936 4.080645 7.279578 5.198213 4.728665 26 C 9.106654 9.076554 2.508200 10.473421 10.449415 27 C 8.053505 7.460824 2.478564 9.350575 8.835530 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369800 8.619522 3.758545 10.646605 9.979893 30 C 10.414199 9.856198 4.267154 11.731569 11.230804 31 C 11.753790 11.065043 5.695680 13.054224 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830327 33 H 4.123341 4.468692 3.612861 5.446800 5.718614 34 H 2.909152 4.161202 4.713778 4.189099 5.155995 35 H 4.550831 3.809531 4.075211 5.572517 4.968481 36 H 3.362108 2.986567 5.339827 4.148925 3.837226 37 H 4.552744 4.616869 4.323520 5.521840 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591087 7.110000 3.980698 5.089993 43 H 7.567354 8.279020 2.219692 8.921961 9.548453 44 H 5.483703 4.605613 7.994945 5.958419 5.139990 45 H 9.245809 9.484213 2.740928 10.618048 10.833721 46 H 7.274679 6.488067 2.666037 8.525545 7.850908 47 H 11.234363 11.094287 4.655296 12.600713 12.476566 48 H 9.697102 8.688954 4.628184 10.915327 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860338 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000359 0.000000 26 C 8.956495 3.029917 11.059128 1.403617 9.169639 27 C 7.983379 3.768202 9.669933 1.403621 7.768724 28 C 10.003560 4.411548 12.148268 2.425144 10.004881 29 C 9.139259 4.951286 10.892463 2.426007 8.733224 30 C 10.088790 5.212543 12.075892 2.799651 9.809059 31 C 11.324151 6.617394 13.335238 4.228204 10.894941 32 H 4.797862 4.233765 4.857160 5.688928 5.924616 33 H 3.247280 3.775296 6.101354 4.631417 3.889952 34 H 2.645771 4.497636 5.139728 5.981881 4.132604 35 H 6.304817 4.871559 5.719297 4.864144 6.452130 36 H 5.961829 5.803185 4.322911 6.375280 6.415498 37 H 6.876187 4.697754 5.948894 5.370371 7.496880 38 H 3.671090 5.579686 5.075967 5.536592 3.129196 39 H 4.554368 7.206542 3.375023 7.309996 4.103257 40 H 4.637714 8.530788 2.164090 9.965479 5.932828 41 H 5.519925 9.390082 2.146725 9.746119 5.204029 42 H 1.080769 6.922614 4.803401 8.247922 3.149725 43 H 7.584460 1.081201 9.808004 2.945853 8.443423 44 H 3.135173 8.478631 5.778301 8.578934 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573063 46 H 7.325372 4.029019 8.748700 2.148149 7.001512 47 H 10.886403 5.076619 13.148526 3.409852 10.947186 48 H 9.441613 5.892848 11.027417 3.411071 8.806750 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911358 6.825861 6.150617 7.008437 34 H 7.024893 6.428309 8.244736 7.741185 8.563338 35 H 6.187824 4.660804 7.125690 5.841441 6.979778 36 H 7.661151 6.340338 8.715524 7.574373 8.680358 37 H 6.510387 5.573729 7.606901 6.817992 7.743737 38 H 6.874901 5.163976 7.722066 6.240004 7.448578 39 H 8.704079 6.881619 9.575449 7.946371 9.241523 40 H 11.150011 10.190692 12.375519 11.514767 12.545695 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279425 8.531338 10.408418 9.745161 10.622714 43 H 2.927559 4.311156 4.259441 5.312249 5.292628 44 H 9.750888 8.196945 10.477845 9.042960 10.156060 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323317 3.300968 0.000000 34 H 9.926291 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955265 2.501187 4.743116 4.520027 1.775663 37 H 9.049593 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621279 3.491028 40 H 13.895344 4.521079 6.125989 4.662508 6.452568 41 H 12.859447 5.808588 6.569946 6.159442 5.525939 42 H 11.905895 4.726928 3.641038 2.544233 6.711952 43 H 6.626650 5.172324 4.590763 5.263123 5.934279 44 H 11.147620 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943518 7.047763 6.647680 46 H 4.597639 5.563052 4.413229 5.916085 3.817449 47 H 2.673705 8.957236 7.720742 9.090653 8.141817 48 H 2.673388 8.041601 6.637311 8.267365 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961050 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195786 7.016100 4.496694 5.224825 4.234355 43 H 6.849194 5.674898 6.556659 8.261240 9.376096 44 H 7.091685 8.242644 3.647939 4.459916 6.724303 45 H 7.970171 6.712380 7.409575 9.223238 11.207166 46 H 5.513659 4.974324 4.243079 5.854098 9.416338 47 H 9.700436 8.515540 8.757584 10.637838 13.290398 48 H 7.821861 7.237542 6.324959 7.910480 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989723 0.000000 43 H 10.432974 7.587235 0.000000 44 H 5.409174 4.166875 9.274820 0.000000 45 H 11.589700 9.337873 2.281218 10.236676 0.000000 46 H 8.334676 7.935952 4.777601 7.401218 4.298879 47 H 13.105058 11.246675 4.716158 11.429309 2.459445 48 H 10.351896 10.136596 6.332093 8.996169 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697453988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154868066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3308 2957. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001187 -0.000001779 -0.000001542 2 9 0.000000761 -0.000001183 0.000000953 3 9 -0.000000713 0.000000865 0.000002695 4 8 -0.000000669 0.000000713 0.000000440 5 7 0.000000380 -0.000000631 0.000002345 6 7 0.000000278 -0.000000192 -0.000001398 7 7 -0.000000184 0.000000029 0.000002573 8 7 0.000000279 -0.000000454 0.000003869 9 7 -0.000000793 0.000001246 -0.000003425 10 6 0.000000074 -0.000000079 0.000000712 11 6 0.000000153 -0.000000120 -0.000000581 12 6 0.000000512 -0.000000579 0.000001170 13 6 -0.000000186 0.000000301 0.000000976 14 6 -0.000000379 0.000000424 -0.000001302 15 6 0.000000432 -0.000000592 -0.000000903 16 6 0.000000194 -0.000000450 0.000001544 17 6 -0.000000840 0.000001113 0.000001496 18 6 0.000000324 -0.000000703 -0.000001865 19 6 0.000000195 -0.000000170 0.000001943 20 6 -0.000001028 0.000001315 0.000002037 21 6 0.000000760 -0.000000869 0.000003154 22 6 0.000001243 -0.000001573 -0.000001892 23 6 -0.000000453 0.000000765 0.000002061 24 6 0.000000302 -0.000000293 -0.000002174 25 6 -0.000000386 0.000000340 0.000004066 26 6 0.000000745 -0.000000768 -0.000002813 27 6 -0.000000366 0.000000683 -0.000002098 28 6 0.000000265 -0.000000410 -0.000003097 29 6 -0.000000602 0.000000951 -0.000002114 30 6 -0.000000272 0.000000527 -0.000002922 31 6 -0.000000788 0.000000857 -0.000003029 32 1 0.000000574 -0.000000733 -0.000000601 33 1 0.000000534 -0.000000770 0.000000906 34 1 0.000000899 -0.000001388 0.000001088 35 1 -0.000000720 0.000001100 -0.000001322 36 1 -0.000000584 0.000000840 -0.000000891 37 1 -0.000000230 0.000000375 -0.000002081 38 1 -0.000000599 0.000000862 0.000001303 39 1 -0.000001124 0.000001611 0.000001368 40 1 0.000000442 -0.000000689 0.000002011 41 1 -0.000001475 0.000001999 0.000002275 42 1 0.000000994 -0.000001475 0.000003103 43 1 0.000001593 -0.000002100 -0.000002228 44 1 -0.000000554 0.000000679 0.000004232 45 1 0.000001042 -0.000001459 -0.000003027 46 1 -0.000000624 0.000000944 -0.000001426 47 1 0.000000573 -0.000000745 -0.000003589 48 1 -0.000001163 0.000001662 -0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000050 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= 3.46D-11 DEPred=-2.16D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.25346445D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 -0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00001 -0.00001 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00004 0.00004 -2.96781 D90 0.17578 0.00000 0.00000 0.00004 0.00004 0.17582 D91 0.18829 0.00000 0.00000 0.00004 0.00004 0.18833 D92 -2.95127 0.00000 0.00000 0.00004 0.00004 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.210953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632839 2.627167 2 9 0 -3.562653 -1.018485 1.751315 3 9 0 -6.953602 -0.906286 -1.480964 4 8 0 -0.769913 0.275772 -1.203435 5 7 0 -2.139019 1.986198 0.764110 6 7 0 1.556385 -1.068335 0.257608 7 7 0 -1.855434 2.696728 -0.349213 8 7 0 -3.726616 3.486175 0.631557 9 7 0 8.613785 0.927630 -1.746008 10 6 0 -1.497872 -0.216089 -0.101664 11 6 0 -0.873046 -1.582443 0.305175 12 6 0 -1.382049 0.793752 1.068235 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536167 -0.888736 15 6 0 0.489369 -1.405821 0.914326 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417780 -0.208032 -1.772167 18 6 0 2.655985 -0.964116 1.077920 19 6 0 -5.274485 -0.974159 0.158698 20 6 0 -4.752324 -0.367969 -2.134240 21 6 0 -3.261163 2.458898 1.325357 22 6 0 2.411946 -1.233527 2.402314 23 6 0 -5.660327 -0.748642 -1.156122 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836305 3.584685 -0.383292 26 6 0 5.139639 -0.644996 1.221755 27 6 0 3.983033 -0.109352 -0.832997 28 6 0 6.342565 -0.258818 0.652480 29 6 0 5.180573 0.277985 -1.414128 30 6 0 6.367987 0.206208 -0.671360 31 6 0 7.605728 0.603641 -1.263649 32 1 0 -1.530985 -2.008820 1.069285 33 1 0 -0.331571 1.063805 1.198855 34 1 0 -1.765719 0.383488 2.000945 35 1 0 -0.133834 -2.135188 -1.652071 36 1 0 -1.794028 -2.674819 -1.327213 37 1 0 -0.424433 -3.511175 -0.570243 38 1 0 -0.985531 1.225406 -1.277897 39 1 0 -2.686383 0.083474 -2.517745 40 1 0 -5.988708 -1.269840 0.918439 41 1 0 -5.088756 -0.202515 -3.151988 42 1 0 -3.687286 2.036037 2.224060 43 1 0 3.095248 -1.209169 3.239870 44 1 0 -2.900745 4.328121 -1.165711 45 1 0 5.137255 -1.017332 2.241165 46 1 0 3.057598 -0.056050 -1.396323 47 1 0 7.264180 -0.319537 1.222268 48 1 0 5.204246 0.637728 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545623 4.266738 6.301769 0.000000 5 N 4.998360 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332747 8.687276 3.058256 4.821071 7 N 5.869779 4.596698 6.344595 2.787307 1.350838 8 N 7.094599 4.644643 5.845502 4.734552 2.188142 9 N 9.345220 12.817343 15.677277 9.421947 11.092522 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593749 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110103 6.391098 2.829679 4.997057 15 C 1.749178 4.155655 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255229 9.944617 4.298683 5.638696 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140097 4.557620 21 C 5.884035 3.516324 5.730097 4.167392 1.340764 22 C 1.712524 6.013807 10.143984 5.040201 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623852 11.078869 5.079830 6.603924 25 C 7.016576 5.125750 6.190787 3.986417 2.087559 26 C 4.702747 8.726387 12.394331 6.453849 7.753160 27 C 4.966850 8.027613 10.984760 4.782890 6.664953 28 C 6.077123 9.994894 13.481798 7.370044 8.774385 29 C 6.285554 9.388550 12.192012 5.954215 7.825544 30 C 6.759501 10.294992 13.392455 7.158041 8.808978 31 C 8.184046 11.681355 14.639030 8.382272 10.049049 32 H 2.797423 2.360848 6.092957 3.311170 4.052530 33 H 3.241542 3.883432 7.410397 2.565957 2.075255 34 H 3.293397 2.292775 6.379760 3.357273 2.058590 35 H 4.400742 4.958514 6.931718 2.533495 5.181169 36 H 4.822395 3.917756 5.456423 3.125719 5.120325 37 H 3.893444 4.631583 7.088365 3.855030 5.911126 38 H 5.145146 4.566479 6.340601 0.976647 2.465590 39 H 6.427001 4.495223 4.501521 2.331791 3.832824 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780847 3.093401 5.749199 4.832942 2.128631 43 H 2.449393 6.824940 11.106638 6.073506 6.613419 44 H 7.958251 6.126448 6.627522 4.578581 3.128744 45 H 4.435289 8.713689 12.651301 6.959312 8.009186 46 H 4.893371 7.393351 10.047597 3.846706 5.986909 47 H 6.780742 10.862263 14.484373 8.413387 9.692599 48 H 7.109459 9.856499 12.292797 6.111083 8.123693 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985234 2.255318 0.000000 9 N 7.602977 10.709121 12.825150 0.000000 10 C 3.191220 2.945104 4.383112 10.308131 0.000000 11 C 2.483688 4.438989 5.825829 10.025357 1.556551 12 C 3.571957 2.419622 3.596780 10.385306 1.549793 13 C 4.631441 3.311420 4.125878 11.733492 1.531781 14 C 3.005309 5.365020 6.865253 10.069503 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297956 12.858972 2.570163 17 C 5.440810 3.592124 4.418194 12.085072 2.544934 18 C 1.375826 5.982591 7.793711 6.859202 4.382407 19 C 6.832234 5.042152 4.744900 14.146687 3.860733 20 C 6.783160 4.579374 4.853467 13.434366 3.840038 21 C 6.065494 2.199277 1.324123 12.360924 3.507298 22 C 2.314959 6.420930 7.943117 7.768010 4.753079 23 C 7.360827 5.196046 4.986854 14.384302 4.326838 24 C 2.448989 6.709364 8.678383 5.391738 5.484816 25 C 6.430947 1.323532 1.353616 11.833068 4.039382 26 C 3.734771 7.909874 9.799254 4.832231 6.781737 27 C 2.828019 6.495832 8.632000 4.832472 5.530512 28 C 4.870192 8.771877 10.743083 3.509821 7.876739 29 C 4.212128 7.515967 9.685831 3.509862 6.824097 30 C 5.063493 8.598321 10.693774 2.592089 7.897761 31 C 6.457886 9.732975 11.845794 1.163537 9.213995 32 H 3.327940 4.925403 5.933580 10.930004 2.141519 33 H 2.999390 2.717556 4.209042 9.418606 2.165580 34 H 4.022858 3.298845 3.917526 11.048522 2.202771 35 H 2.764396 5.292330 7.051437 9.268792 2.819096 36 H 4.039519 5.460199 6.747557 11.021597 2.763156 37 H 3.252144 6.374534 7.830175 10.137790 3.497060 38 H 3.752380 1.945244 4.033688 9.615335 1.929747 39 H 5.199069 3.496013 4.751691 11.357903 2.709195 40 H 7.576656 5.867244 5.274376 15.005364 4.724257 41 H 7.518835 5.168707 5.456838 13.820768 4.711593 42 H 6.403135 3.227062 2.154185 12.973294 3.908273 43 H 3.358843 7.255812 8.682591 7.738161 5.766178 44 H 7.142379 2.102566 2.149676 12.020170 4.873407 45 H 4.093866 8.330787 10.071774 5.636194 7.082073 46 H 2.452316 5.728186 7.917400 5.653416 4.738572 47 H 5.836969 9.733179 11.646029 3.491064 8.862114 48 H 4.845923 7.644666 9.863830 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404079 5.861206 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792098 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401064 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062649 2.795194 5.183384 6.522071 24 C 4.924542 5.527723 6.982608 5.318042 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153968 6.680268 8.288282 6.583083 4.722116 27 C 5.200667 5.763192 6.971314 5.365786 4.115781 28 C 7.344226 7.807075 9.382638 7.655739 5.970267 29 C 6.562279 7.035349 8.236753 6.632488 5.501299 30 C 7.522331 7.964575 9.362869 7.679874 6.298507 31 C 8.895493 9.287301 10.656641 8.982950 7.708701 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235432 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907393 40 H 5.161764 5.049966 3.426967 5.636364 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711564 6.238419 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978361 45 H 6.339648 6.867104 8.570009 6.883393 4.849152 46 H 4.546971 5.148463 6.111423 4.615973 3.709014 47 H 8.285557 8.718969 10.374759 8.627711 6.868253 48 H 7.027572 7.462987 8.476426 6.967895 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090440 6.840387 4.147341 4.709942 22 C 6.648541 7.243178 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602946 4.080661 7.279560 5.198224 4.728681 26 C 9.106647 9.076559 2.508199 10.473415 10.449421 27 C 8.053485 7.460818 2.478564 9.350561 8.835530 28 C 10.293001 10.057128 3.777475 11.649523 11.440031 29 C 9.369779 8.619517 3.758545 10.646590 9.979893 30 C 10.414183 9.856197 4.267153 11.731557 11.230807 31 C 11.753772 11.065041 5.695679 13.054211 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612835 5.446799 5.718616 34 H 2.909148 4.161199 4.713754 4.189095 5.155992 35 H 4.550847 3.809548 4.075212 5.572537 4.968501 36 H 3.362126 2.986568 5.339831 4.148946 3.837234 37 H 4.552751 4.616871 4.323532 5.521849 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348085 4.591112 7.109968 3.980729 5.090023 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483711 4.605627 7.994930 5.958428 5.140006 45 H 9.245806 9.484220 2.740926 10.618044 10.833727 46 H 7.274654 6.488057 2.666038 8.525528 7.850905 47 H 11.234356 11.094294 4.655296 12.600708 12.476573 48 H 9.697077 8.688945 4.628185 10.915309 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860288 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229732 8.000317 0.000000 26 C 8.956470 3.029917 11.059128 1.403617 9.169627 27 C 7.983281 3.768199 9.669928 1.403621 7.768624 28 C 10.003516 4.411547 12.148268 2.425143 10.004849 29 C 9.139149 4.951282 10.892458 2.426007 8.733111 30 C 10.088708 5.212540 12.075889 2.799650 9.808981 31 C 11.324056 6.617390 13.335234 4.228202 10.894849 32 H 4.797874 4.233763 4.857155 5.688929 5.924622 33 H 3.247275 3.775306 6.101355 4.631371 3.889951 34 H 2.645771 4.497634 5.139725 5.981843 4.132603 35 H 6.304830 4.871552 5.719319 4.864153 6.452139 36 H 5.961850 5.803181 4.322927 6.375290 6.415506 37 H 6.876199 4.697746 5.948902 5.370397 7.496887 38 H 3.671094 5.579709 5.075965 5.536581 3.129199 39 H 4.554387 7.206554 3.375023 7.310002 4.103273 40 H 4.637734 8.530779 2.164090 9.965468 5.932837 41 H 5.519949 9.390090 2.146725 9.746127 5.204047 42 H 1.080769 6.922605 4.803432 8.247868 3.149724 43 H 7.584460 1.081201 9.808004 2.945850 8.443439 44 H 3.135173 8.478645 5.778313 8.578895 1.081216 45 H 9.135442 2.738617 11.322612 2.164558 9.573088 46 H 7.325247 4.029015 8.748692 2.148149 7.001377 47 H 10.886376 5.076619 13.148527 3.409852 10.947173 48 H 9.441474 5.892844 11.027410 3.411071 8.806599 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731899 4.911265 6.825830 6.150522 7.008370 34 H 7.024876 6.428240 8.244707 7.741112 8.563283 35 H 6.187816 4.660846 7.125690 5.841484 6.979800 36 H 7.661146 6.340371 8.715526 7.574409 8.680378 37 H 6.510387 5.573795 7.606914 6.818061 7.743780 38 H 6.874909 5.163927 7.722064 6.239952 7.448549 39 H 8.704088 6.881618 9.575458 7.946370 9.241527 40 H 11.150001 10.190676 12.375508 11.514749 12.545680 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279394 8.531242 10.408369 9.745054 10.622630 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750880 8.196845 10.477815 9.042843 10.155981 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323244 3.300971 0.000000 34 H 9.926231 2.578028 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049641 2.483864 4.905994 4.855765 1.774300 38 H 8.613741 4.033237 2.566725 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621276 3.491040 40 H 13.895327 4.521077 6.125988 4.662504 6.452588 41 H 12.859457 5.808581 6.569948 6.159440 5.525960 42 H 11.905799 4.726945 3.641031 2.544233 6.711969 43 H 6.626643 5.172323 4.590778 5.263125 5.934270 44 H 11.147526 6.857716 4.779915 5.184219 7.047461 45 H 4.583081 6.842645 5.943534 7.047769 6.647651 46 H 4.597638 5.563060 4.413104 5.915996 3.817520 47 H 2.673705 8.957233 7.720726 9.090636 8.141807 48 H 2.673387 8.041609 6.637194 8.267275 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672331 2.394604 0.000000 40 H 4.961074 6.180689 6.006823 4.954206 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195816 7.016117 4.496700 5.224847 4.234385 43 H 6.849190 5.674887 6.556686 8.261254 9.376085 44 H 7.091690 8.242649 3.647941 4.459930 6.724311 45 H 7.970149 6.712350 7.409601 9.223249 11.207159 46 H 5.513711 4.974419 4.243000 5.854090 9.416319 47 H 9.700430 8.515540 8.757592 10.637849 13.290388 48 H 7.821911 7.237633 6.324885 7.910475 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409192 4.166874 9.274840 0.000000 45 H 11.589708 9.337874 2.281229 10.236705 0.000000 46 H 8.334681 7.935834 4.777592 7.401080 4.298879 47 H 13.105069 11.246641 4.716159 11.429299 2.459447 48 H 10.351903 10.136464 6.332083 8.996010 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699763681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157178630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3342 1619. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001324 -0.000001717 -0.000001263 2 9 0.000000919 -0.000001235 0.000001115 3 9 -0.000000641 0.000000899 0.000002687 4 8 -0.000000435 0.000000828 0.000000687 5 7 0.000000265 -0.000000454 0.000002353 6 7 0.000000023 -0.000000164 -0.000001409 7 7 -0.000000137 0.000000367 0.000002793 8 7 0.000000269 -0.000000486 0.000004308 9 7 -0.000000850 0.000001211 -0.000003376 10 6 -0.000000153 0.000000151 0.000000482 11 6 0.000000198 -0.000000348 -0.000000651 12 6 0.000000502 -0.000000869 0.000001229 13 6 -0.000000223 0.000000215 0.000001301 14 6 -0.000000385 0.000000698 -0.000001220 15 6 0.000000484 -0.000000595 -0.000001327 16 6 0.000000269 -0.000000282 0.000001135 17 6 -0.000000797 0.000001114 0.000001485 18 6 0.000000727 -0.000000687 -0.000001859 19 6 -0.000000010 -0.000000186 0.000001770 20 6 -0.000000950 0.000001359 0.000001996 21 6 0.000000470 -0.000000995 0.000003177 22 6 0.000001045 -0.000001546 -0.000001936 23 6 -0.000000576 0.000000604 0.000002331 24 6 0.000000190 -0.000000294 -0.000002227 25 6 -0.000000073 0.000000065 0.000003336 26 6 0.000000434 -0.000000753 -0.000002798 27 6 -0.000000394 0.000000473 -0.000001731 28 6 0.000000367 -0.000000340 -0.000003128 29 6 -0.000000721 0.000000993 -0.000002314 30 6 -0.000000343 0.000000473 -0.000002734 31 6 -0.000000384 0.000000947 -0.000003252 32 1 0.000000495 -0.000000739 -0.000000549 33 1 0.000000582 -0.000000843 0.000000861 34 1 0.000000990 -0.000001315 0.000001123 35 1 -0.000000762 0.000001045 -0.000001306 36 1 -0.000000581 0.000000838 -0.000000891 37 1 -0.000000209 0.000000340 -0.000002089 38 1 -0.000000606 0.000000771 0.000001293 39 1 -0.000001223 0.000001613 0.000001321 40 1 0.000000471 -0.000000682 0.000001991 41 1 -0.000001457 0.000002008 0.000002285 42 1 0.000001067 -0.000001555 0.000003076 43 1 0.000001502 -0.000002123 -0.000002207 44 1 -0.000000617 0.000000770 0.000004234 45 1 0.000001103 -0.000001407 -0.000003073 46 1 -0.000000658 0.000000931 -0.000001458 47 1 0.000000605 -0.000000731 -0.000003583 48 1 -0.000001120 0.000001631 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004308 RMS 0.000001465 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 0.000000051 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= -6.96D-11 DEPred=-2.21D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.91195710D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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-0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.621998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632780 2.627175 2 9 0 -3.562663 -1.018517 1.751298 3 9 0 -6.953582 -0.906307 -1.481013 4 8 0 -0.769907 0.275819 -1.203401 5 7 0 -2.139058 1.986197 0.764153 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855466 2.696752 -0.349153 8 7 0 -3.726687 3.486140 0.631590 9 7 0 8.613816 0.927524 -1.746052 10 6 0 -1.497875 -0.216067 -0.101647 11 6 0 -0.873038 -1.582422 0.305176 12 6 0 -1.382074 0.793758 1.068268 13 6 0 -2.971753 -0.418642 -0.466335 14 6 0 -0.802254 -2.536130 -0.888746 15 6 0 0.489377 -1.405794 0.914328 16 6 0 -3.934346 -0.803644 0.467645 17 6 0 -3.417766 -0.208004 -1.772169 18 6 0 2.655994 -0.964092 1.077920 19 6 0 -5.274480 -0.974187 0.158665 20 6 0 -4.752305 -0.367951 -2.134258 21 6 0 -3.261225 2.458862 1.325383 22 6 0 2.411949 -1.233476 2.402318 23 6 0 -5.660313 -0.748653 -1.156155 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836358 3.584686 -0.383240 26 6 0 5.139644 -0.644938 1.221768 27 6 0 3.983059 -0.109431 -0.833031 28 6 0 6.342574 -0.258788 0.652483 29 6 0 5.180603 0.277878 -1.414171 30 6 0 6.368009 0.206155 -0.671386 31 6 0 7.605755 0.603558 -1.263685 32 1 0 -1.530973 -2.008812 1.069282 33 1 0 -0.331600 1.063823 1.198900 34 1 0 -1.765745 0.383476 2.000970 35 1 0 -0.133826 -2.135134 -1.652079 36 1 0 -1.794013 -2.674789 -1.327220 37 1 0 -0.424404 -3.511137 -0.570266 38 1 0 -0.985535 1.225451 -1.277852 39 1 0 -2.686366 0.083523 -2.517736 40 1 0 -5.988706 -1.269889 0.918394 41 1 0 -5.088728 -0.202484 -3.152006 42 1 0 -3.687357 2.035976 2.224071 43 1 0 3.095248 -1.209108 3.239877 44 1 0 -2.900799 4.328133 -1.165648 45 1 0 5.137252 -1.017209 2.241202 46 1 0 3.057631 -0.056171 -1.396371 47 1 0 7.264182 -0.319464 1.222287 48 1 0 5.204285 0.637558 -2.437904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545594 4.266736 6.301772 0.000000 5 N 4.998328 3.468345 6.048718 2.944697 0.000000 6 N 2.562171 5.332762 8.687275 3.058258 4.821106 7 N 5.869742 4.596699 6.344599 2.787310 1.350838 8 N 7.094569 4.644629 5.845471 4.734543 2.188142 9 N 9.345223 12.817378 15.677278 9.421965 11.092620 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593718 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826789 14 C 3.952752 4.110089 6.391082 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983017 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751135 3.589226 18 C 2.536732 6.255246 9.944618 4.298675 5.638722 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884009 3.516310 5.730071 4.167384 1.340765 22 C 1.712524 6.013819 10.143987 5.040177 5.810469 23 C 7.505984 3.595308 1.342733 4.996784 4.854506 24 C 3.975730 7.623874 11.078870 5.079831 6.603972 25 C 7.016541 5.125744 6.190772 3.986412 2.087559 26 C 4.702747 8.726403 12.394331 6.453838 7.753179 27 C 4.966852 8.027647 10.984762 4.782915 6.665056 28 C 6.077124 9.994914 13.481797 7.370040 8.774424 29 C 6.285557 9.388585 12.192014 5.954241 7.825655 30 C 6.759504 10.295022 13.392455 7.158054 8.809059 31 C 8.184049 11.681388 14.639031 8.382288 10.049139 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241502 3.883433 7.410397 2.565952 2.075255 34 H 3.293372 2.292779 6.379764 3.357272 2.058591 35 H 4.400757 4.958501 6.931692 2.533497 5.181168 36 H 4.822406 3.917733 5.456403 3.125734 5.120322 37 H 3.893471 4.631575 7.088354 3.855031 5.911125 38 H 5.145112 4.566479 6.340603 0.976647 2.465590 39 H 6.426989 4.495224 4.501521 2.331796 3.832820 40 H 6.972949 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762149 5.369096 42 H 5.780827 3.093379 5.749165 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073479 6.613407 44 H 7.958215 6.126443 6.627508 4.578578 3.128744 45 H 4.435290 8.713698 12.651302 6.959291 8.009170 46 H 4.893373 7.393390 10.047600 3.846751 5.987045 47 H 6.780743 10.862279 14.484372 8.413377 9.692620 48 H 7.109462 9.856540 12.292799 6.111123 8.123835 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709218 12.825276 0.000000 10 C 3.191233 2.945105 4.383101 10.308159 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385379 1.549793 13 C 4.631447 3.311422 4.125856 11.733509 1.531781 14 C 3.005296 5.365023 6.865236 10.069471 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152309 4.297934 12.858995 2.570162 17 C 5.440810 3.592125 4.418166 12.085076 2.544934 18 C 1.375826 5.982607 7.793741 6.859203 4.382414 19 C 6.832240 5.042155 4.744874 14.146703 3.860733 20 C 6.783158 4.579376 4.853434 13.434364 3.840038 21 C 6.065530 2.199277 1.324123 12.361040 3.507288 22 C 2.314959 6.420913 7.943117 7.768015 4.753071 23 C 7.360828 5.196049 4.986823 14.384307 4.326838 24 C 2.448988 6.709405 8.678440 5.391740 5.484829 25 C 6.430977 1.323532 1.353617 11.833184 4.039375 26 C 3.734774 7.909883 9.799282 4.832232 6.781741 27 C 2.828014 6.495935 8.632116 4.832473 5.530545 28 C 4.870194 8.771907 10.743135 3.509821 7.876749 29 C 4.212124 7.516081 9.685964 3.509863 6.824131 30 C 5.063493 8.598398 10.693874 2.592089 7.897785 31 C 6.457885 9.733064 11.845910 1.163537 9.214022 32 H 3.327939 4.925402 5.933568 10.930001 2.141519 33 H 2.999435 2.717552 4.209046 9.418694 2.165580 34 H 4.022891 3.298845 3.917527 11.048595 2.202772 35 H 2.764387 5.292332 7.051419 9.268762 2.819093 36 H 4.039510 5.460206 6.747533 11.021568 2.763158 37 H 3.252118 6.374537 7.830160 10.137731 3.497060 38 H 3.752393 1.945247 4.033683 9.615379 1.929747 39 H 5.199067 3.496014 4.751665 11.357902 2.709197 40 H 7.576663 5.867248 5.274353 15.005384 4.724256 41 H 7.518830 5.168708 5.456803 13.820758 4.711593 42 H 6.403171 3.227062 2.154185 12.973411 3.908260 43 H 3.358842 7.255787 8.682587 7.738170 5.766168 44 H 7.142407 2.102567 2.149676 12.020290 4.873402 45 H 4.093873 8.330759 10.071763 5.636194 7.082067 46 H 2.452306 5.728330 7.917548 5.653417 4.738618 47 H 5.836972 9.733189 11.646062 3.491064 8.862118 48 H 4.845918 7.644818 9.863999 3.491080 7.148826 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486806 17 C 3.560903 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445684 4.370793 2.449858 4.851550 5.829181 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527764 6.982616 5.318028 3.578032 25 C 5.570237 3.465703 4.006479 6.469737 6.135885 26 C 6.153971 6.680285 8.288284 6.583086 4.722119 27 C 5.200663 5.763275 6.971333 5.365743 4.115779 28 C 7.344228 7.807107 9.382644 7.655733 5.970269 29 C 6.562274 7.035436 8.236774 6.632442 5.501296 30 C 7.522330 7.964638 9.362883 7.679847 6.298507 31 C 8.895491 9.287371 10.656657 8.982920 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076988 35 H 2.163972 4.187699 3.522238 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881370 2.131164 3.614702 4.907389 40 H 5.161761 5.049967 3.426967 5.636347 6.479510 41 H 5.623912 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711539 6.238397 5.568331 43 H 4.949659 5.364119 7.153275 5.830698 3.498204 44 H 6.419485 4.448450 4.798536 7.183221 6.978360 45 H 6.339657 6.867094 8.570006 6.883417 4.849158 46 H 4.546962 5.148573 6.111450 4.615906 3.709008 47 H 8.285560 8.718987 10.374761 8.627715 6.868256 48 H 7.027564 7.463094 8.476453 6.967833 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439876 4.090417 6.840420 4.147318 4.709916 22 C 6.648547 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232396 9.085559 25 C 4.602936 4.080644 7.279581 5.198213 4.728663 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053508 7.460825 2.478564 9.350577 8.835531 28 C 10.293013 10.057125 3.777476 11.649532 11.440025 29 C 9.369803 8.619524 3.758545 10.646607 9.979893 30 C 10.414202 9.856198 4.267154 11.731571 11.230805 31 C 11.753793 11.065044 5.695681 13.054226 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612866 5.446800 5.718614 34 H 2.909152 4.161202 4.713782 4.189099 5.155995 35 H 4.550829 3.809529 4.075210 5.572514 4.968478 36 H 3.362105 2.986567 5.339827 4.148922 3.837225 37 H 4.552743 4.616868 4.323518 5.521838 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591085 7.110005 3.980696 5.089991 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483702 4.605612 7.994948 5.958419 5.139989 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525548 7.850909 47 H 11.234365 11.094287 4.655296 12.600715 12.476566 48 H 9.697105 8.688955 4.628184 10.915330 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711879 8.835111 0.000000 24 C 7.860346 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229717 8.000366 0.000000 26 C 8.956501 3.029917 11.059129 1.403617 9.169644 27 C 7.983391 3.768202 9.669934 1.403621 7.768736 28 C 10.003568 4.411548 12.148269 2.425144 10.004889 29 C 9.139272 4.951286 10.892465 2.426007 8.733238 30 C 10.088802 5.212544 12.075893 2.799651 9.809071 31 C 11.324164 6.617394 13.335239 4.228204 10.894954 32 H 4.797861 4.233765 4.857161 5.688928 5.924615 33 H 3.247281 3.775296 6.101354 4.631424 3.889952 34 H 2.645771 4.497638 5.139728 5.981887 4.132604 35 H 6.304816 4.871560 5.719294 4.864142 6.452129 36 H 5.961828 5.803185 4.322909 6.375278 6.415497 37 H 6.876186 4.697754 5.948893 5.370367 7.496879 38 H 3.671090 5.579684 5.075967 5.536594 3.129195 39 H 4.554367 7.206541 3.375023 7.309996 4.103256 40 H 4.637713 8.530789 2.164090 9.965481 5.932828 41 H 5.519922 9.390081 2.146725 9.746119 5.204027 42 H 1.080769 6.922617 4.803398 8.247930 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778300 8.578940 1.081216 45 H 9.135437 2.738614 11.322613 2.164559 9.573065 46 H 7.325385 4.029019 8.748701 2.148149 7.001526 47 H 10.886410 5.076619 13.148527 3.409852 10.947192 48 H 9.441628 5.892849 11.027418 3.411071 8.806767 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076451 7.512772 8.386294 33 H 5.731920 4.911370 6.825868 6.150629 7.008447 34 H 7.024898 6.428318 8.244742 7.741195 8.563346 35 H 6.187824 4.660800 7.125689 5.841437 6.979775 36 H 7.661151 6.340334 8.715523 7.574369 8.680355 37 H 6.510384 5.573722 7.606897 6.817984 7.743731 38 H 6.874902 5.163982 7.722069 6.240011 7.448583 39 H 8.704078 6.881620 9.575449 7.946372 9.241524 40 H 11.150012 10.190694 12.375521 11.514769 12.545698 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279432 8.531349 10.408427 9.745174 10.622726 43 H 2.927559 4.311157 4.259442 5.312250 5.292628 44 H 9.750893 8.196957 10.477852 9.042974 10.156072 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323328 3.300967 0.000000 34 H 9.926300 2.578023 1.778471 0.000000 35 H 8.219027 3.061663 4.289583 4.727719 0.000000 36 H 9.955262 2.501187 4.743116 4.520026 1.775663 37 H 9.049586 2.483867 4.905998 4.855766 1.774300 38 H 8.613781 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310394 4.507692 4.621279 3.491026 40 H 13.895347 4.521079 6.125989 4.662509 6.452566 41 H 12.859447 5.808589 6.569946 6.159442 5.525936 42 H 11.905908 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263124 5.934280 44 H 11.147634 6.857711 4.779915 5.184220 7.047451 45 H 4.583081 6.842653 5.943520 7.047765 6.647681 46 H 4.597639 5.563051 4.413242 5.916095 3.817443 47 H 2.673705 8.957236 7.720748 9.090658 8.141816 48 H 2.673388 8.041600 6.637325 8.267375 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133992 4.672333 2.394606 0.000000 40 H 4.961046 6.180677 6.006825 4.954207 0.000000 41 H 4.505251 6.274431 4.731559 2.501089 4.303193 42 H 6.195783 7.016099 4.496694 5.224824 4.234353 43 H 6.849195 5.674899 6.556657 8.261239 9.376098 44 H 7.091685 8.242643 3.647939 4.459914 6.724303 45 H 7.970172 6.712380 7.409574 9.223237 11.207168 46 H 5.513655 4.974314 4.243088 5.854099 9.416340 47 H 9.700435 8.515538 8.757585 10.637837 13.290399 48 H 7.821856 7.237533 6.324968 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989720 0.000000 43 H 10.432973 7.587237 0.000000 44 H 5.409172 4.166875 9.274819 0.000000 45 H 11.589700 9.337877 2.281218 10.236677 0.000000 46 H 8.334676 7.935965 4.777601 7.401232 4.298879 47 H 13.105057 11.246683 4.716158 11.429315 2.459445 48 H 10.351896 10.136611 6.332094 8.996187 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695831540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153245590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001179 -0.000001739 -0.000001560 2 9 0.000000762 -0.000001174 0.000000934 3 9 -0.000000707 0.000000866 0.000002701 4 8 -0.000000707 0.000000699 0.000000436 5 7 0.000000429 -0.000000649 0.000002335 6 7 0.000000281 -0.000000145 -0.000001395 7 7 -0.000000242 -0.000000013 0.000002523 8 7 0.000000246 -0.000000464 0.000003791 9 7 -0.000000775 0.000001253 -0.000003432 10 6 0.000000108 -0.000000094 0.000000707 11 6 0.000000126 -0.000000076 -0.000000540 12 6 0.000000497 -0.000000581 0.000001160 13 6 -0.000000177 0.000000314 0.000000976 14 6 -0.000000365 0.000000407 -0.000001325 15 6 0.000000432 -0.000000653 -0.000000910 16 6 0.000000199 -0.000000456 0.000001574 17 6 -0.000000844 0.000001114 0.000001508 18 6 0.000000283 -0.000000711 -0.000001868 19 6 0.000000219 -0.000000168 0.000001963 20 6 -0.000001026 0.000001312 0.000002035 21 6 0.000000772 -0.000000843 0.000003173 22 6 0.000001279 -0.000001601 -0.000001880 23 6 -0.000000477 0.000000771 0.000002025 24 6 0.000000320 -0.000000293 -0.000002160 25 6 -0.000000354 0.000000388 0.000004161 26 6 0.000000754 -0.000000770 -0.000002817 27 6 -0.000000368 0.000000692 -0.000002104 28 6 0.000000267 -0.000000409 -0.000003102 29 6 -0.000000576 0.000000949 -0.000002113 30 6 -0.000000258 0.000000531 -0.000002931 31 6 -0.000000839 0.000000847 -0.000003009 32 1 0.000000575 -0.000000731 -0.000000603 33 1 0.000000539 -0.000000770 0.000000910 34 1 0.000000892 -0.000001392 0.000001092 35 1 -0.000000720 0.000001097 -0.000001321 36 1 -0.000000585 0.000000841 -0.000000891 37 1 -0.000000229 0.000000373 -0.000002076 38 1 -0.000000600 0.000000863 0.000001302 39 1 -0.000001110 0.000001616 0.000001367 40 1 0.000000436 -0.000000689 0.000002009 41 1 -0.000001476 0.000001997 0.000002277 42 1 0.000000988 -0.000001479 0.000003119 43 1 0.000001587 -0.000002099 -0.000002233 44 1 -0.000000546 0.000000663 0.000004239 45 1 0.000001037 -0.000001458 -0.000003025 46 1 -0.000000630 0.000000945 -0.000001424 47 1 0.000000565 -0.000000744 -0.000003596 48 1 -0.000001162 0.000001664 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000057 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= 1.06D-10 DEPred=-2.62D-11 R=-4.04D+00 Trust test=-4.04D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.92976331D-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= 1.94037788D-03 Quartic linear search produced a step of -0.92349. Iteration 1 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 0.00000 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-0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00001 0.00000 0.00001 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00001 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.711109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632830 2.627169 2 9 0 -3.562652 -1.018493 1.751313 3 9 0 -6.953601 -0.906290 -1.480966 4 8 0 -0.769911 0.275775 -1.203432 5 7 0 -2.139023 1.986197 0.764112 6 7 0 1.556385 -1.068334 0.257608 7 7 0 -1.855436 2.696730 -0.349210 8 7 0 -3.726621 3.486173 0.631558 9 7 0 8.613789 0.927615 -1.746013 10 6 0 -1.497872 -0.216088 -0.101664 11 6 0 -0.873046 -1.582442 0.305175 12 6 0 -1.382051 0.793752 1.068237 13 6 0 -2.971757 -0.418654 -0.466334 14 6 0 -0.802268 -2.536165 -0.888736 15 6 0 0.489370 -1.405818 0.914326 16 6 0 -3.934344 -0.803632 0.467661 17 6 0 -3.417780 -0.208029 -1.772167 18 6 0 2.655985 -0.964110 1.077921 19 6 0 -5.274483 -0.974165 0.158696 20 6 0 -4.752324 -0.367967 -2.134240 21 6 0 -3.261167 2.458896 1.325357 22 6 0 2.411944 -1.233515 2.402316 23 6 0 -5.660326 -0.748645 -1.156124 24 6 0 3.943135 -0.572105 0.491548 25 6 0 -2.836309 3.584685 -0.383290 26 6 0 5.139640 -0.644997 1.221755 27 6 0 3.983034 -0.109349 -0.832996 28 6 0 6.342567 -0.258823 0.652478 29 6 0 5.180574 0.277983 -1.414129 30 6 0 6.367989 0.206202 -0.671362 31 6 0 7.605731 0.603630 -1.263653 32 1 0 -1.530985 -2.008819 1.069285 33 1 0 -0.331573 1.063806 1.198859 34 1 0 -1.765722 0.383486 2.000946 35 1 0 -0.133830 -2.135186 -1.652070 36 1 0 -1.794026 -2.674815 -1.327215 37 1 0 -0.424432 -3.511173 -0.570243 38 1 0 -0.985530 1.225409 -1.277894 39 1 0 -2.686384 0.083481 -2.517744 40 1 0 -5.988706 -1.269850 0.918436 41 1 0 -5.088756 -0.202511 -3.151988 42 1 0 -3.687292 2.036032 2.224059 43 1 0 3.095245 -1.209152 3.239873 44 1 0 -2.900749 4.328121 -1.165708 45 1 0 5.137257 -1.017334 2.241164 46 1 0 3.057599 -0.056045 -1.396322 47 1 0 7.264182 -0.319545 1.222266 48 1 0 5.204248 0.637725 -2.437840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454893 0.000000 3 F 8.771157 4.686016 0.000000 4 O 4.545619 4.266737 6.301771 0.000000 5 N 4.998354 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821073 7 N 5.869773 4.596701 6.344597 2.787307 1.350838 8 N 7.094593 4.644647 5.845501 4.734551 2.188142 9 N 9.345221 12.817345 15.677279 9.421949 11.092532 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105372 6.373432 2.395726 3.814250 12 C 3.593743 2.916478 6.358517 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110098 6.391097 2.829680 4.997057 15 C 1.749178 4.155652 7.834843 2.983027 4.293807 16 C 5.235028 1.353545 3.594940 3.737821 3.330797 17 C 6.233276 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255227 9.944616 4.298681 5.638696 19 C 6.554756 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884029 3.516328 5.730095 4.167391 1.340764 22 C 1.712524 6.013804 10.143983 5.040197 5.810470 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623851 11.078869 5.079829 6.603926 25 C 7.016570 5.125753 6.190786 3.986416 2.087559 26 C 4.702747 8.726386 12.394331 6.453848 7.753164 27 C 4.966850 8.027613 10.984760 4.782889 6.664956 28 C 6.077123 9.994894 13.481798 7.370044 8.774391 29 C 6.285554 9.388550 12.192012 5.954215 7.825549 30 C 6.759502 10.294992 13.392455 7.158042 8.808985 31 C 8.184046 11.681356 14.639031 8.382273 10.049057 32 H 2.797424 2.360843 6.092956 3.311170 4.052529 33 H 3.241534 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292775 6.379758 3.357273 2.058590 35 H 4.400742 4.958511 6.931720 2.533498 5.181171 36 H 4.822397 3.917751 5.456422 3.125719 5.120323 37 H 3.893449 4.631576 7.088362 3.855031 5.911125 38 H 5.145141 4.566480 6.340602 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331793 3.832820 40 H 6.972938 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762147 5.369097 42 H 5.780842 3.093404 5.749195 4.832940 2.128630 43 H 2.449393 6.824936 11.106635 6.073500 6.613411 44 H 7.958245 6.126452 6.627523 4.578580 3.128744 45 H 4.435290 8.713688 12.651301 6.959311 8.009190 46 H 4.893371 7.393350 10.047596 3.846706 5.986911 47 H 6.780743 10.862263 14.484374 8.413387 9.692606 48 H 7.109459 9.856499 12.292797 6.111084 8.123699 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985236 2.255318 0.000000 9 N 7.602977 10.709131 12.825161 0.000000 10 C 3.191220 2.945104 4.383112 10.308134 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571959 2.419622 3.596779 10.385313 1.549793 13 C 4.631441 3.311420 4.125877 11.733494 1.531781 14 C 3.005308 5.365020 6.865252 10.069499 2.546784 15 C 1.297573 4.891373 6.464217 8.861631 2.529194 16 C 5.501118 4.152309 4.297957 12.858974 2.570162 17 C 5.440811 3.592123 4.418190 12.085074 2.544934 18 C 1.375826 5.982589 7.793710 6.859202 4.382407 19 C 6.832234 5.042154 4.744901 14.146688 3.860733 20 C 6.783160 4.579374 4.853463 13.434367 3.840038 21 C 6.065496 2.199277 1.324123 12.360935 3.507297 22 C 2.314959 6.420923 7.943111 7.768011 4.753076 23 C 7.360826 5.196047 4.986853 14.384303 4.326838 24 C 2.448989 6.709365 8.678385 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833079 4.039381 26 C 3.734770 7.909877 9.799259 4.832232 6.781738 27 C 2.828019 6.495834 8.632003 4.832472 5.530513 28 C 4.870192 8.771882 10.743089 3.509821 7.876741 29 C 4.212128 7.515971 9.685837 3.509862 6.824098 30 C 5.063493 8.598327 10.693781 2.592089 7.897763 31 C 6.457886 9.732983 11.845805 1.163537 9.213998 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999393 2.717557 4.209042 9.418616 2.165581 34 H 4.022860 3.298845 3.917526 11.048530 2.202771 35 H 2.764393 5.292332 7.051438 9.268787 2.819097 36 H 4.039517 5.460198 6.747554 11.021592 2.763155 37 H 3.252144 6.374534 7.830174 10.137787 3.497060 38 H 3.752380 1.945244 4.033688 9.615339 1.929747 39 H 5.199071 3.496010 4.751685 11.357906 2.709196 40 H 7.576655 5.867248 5.274379 15.005365 4.724257 41 H 7.518836 5.168706 5.456832 13.820770 4.711593 42 H 6.403137 3.227062 2.154185 12.973305 3.908272 43 H 3.358842 7.255802 8.682582 7.738162 5.766175 44 H 7.142380 2.102567 2.149676 12.020182 4.873406 45 H 4.093866 8.330790 10.071779 5.636195 7.082074 46 H 2.452316 5.728186 7.917401 5.653416 4.738572 47 H 5.836968 9.733185 11.646037 3.491064 8.862115 48 H 4.845924 7.644671 9.863836 3.491079 7.148785 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486801 17 C 3.560903 3.635333 1.395886 3.611311 4.890579 18 C 3.665178 4.404079 5.861205 4.277688 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829177 20 C 4.740727 4.792096 2.440267 4.674966 6.151930 21 C 4.803780 2.523864 3.402088 5.991580 5.401063 22 C 3.912915 4.503774 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522070 24 C 4.924542 5.527725 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135883 26 C 6.153967 6.680271 8.288283 6.583081 4.722116 27 C 5.200667 5.763195 6.971314 5.365785 4.115781 28 C 7.344226 7.807080 9.382639 7.655736 5.970267 29 C 6.562278 7.035354 8.236754 6.632486 5.501299 30 C 7.522331 7.964581 9.362870 7.679871 6.298507 31 C 8.895493 9.287308 10.656643 8.982946 7.708702 32 H 1.094781 2.806526 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076978 35 H 2.163972 4.187697 3.522255 1.090996 2.739844 36 H 2.169373 4.235430 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733405 38 H 3.225335 2.418240 2.703085 3.786089 3.728876 39 H 3.745980 3.881369 2.131164 3.614706 4.907395 40 H 5.161761 5.049966 3.426967 5.636361 6.479503 41 H 5.623913 5.704603 3.426535 5.379798 7.007021 42 H 4.969452 2.862398 3.711562 6.238417 5.568324 43 H 4.949660 5.364123 7.153277 5.830693 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339648 6.867108 8.570009 6.883391 4.849152 46 H 4.546971 5.148465 6.111423 4.615973 3.709014 47 H 8.285556 8.718974 10.374760 8.627708 6.868253 48 H 7.027572 7.462992 8.476427 6.967893 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620469 6.751687 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090436 6.840387 4.147342 4.709938 22 C 6.648539 7.243177 1.373374 8.011383 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080657 7.279558 5.198226 4.728678 26 C 9.106647 9.076560 2.508199 10.473415 10.449421 27 C 8.053484 7.460819 2.478564 9.350561 8.835530 28 C 10.293002 10.057129 3.777475 11.649523 11.440031 29 C 9.369779 8.619518 3.758545 10.646590 9.979894 30 C 10.414184 9.856198 4.267153 11.731557 11.230808 31 C 11.753773 11.065043 5.695680 13.054212 12.426723 32 H 2.755098 3.857031 4.315346 3.989168 4.830320 33 H 4.123340 4.468694 3.612835 5.446799 5.718615 34 H 2.909147 4.161197 4.713755 4.189094 5.155990 35 H 4.550847 3.809552 4.075210 5.572537 4.968505 36 H 3.362123 2.986569 5.339830 4.148943 3.837234 37 H 4.552747 4.616873 4.323534 5.521844 5.572834 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149183 40 H 2.154288 3.869944 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591108 7.109968 3.980727 5.090018 43 H 7.567347 8.279027 2.219691 8.921952 9.548457 44 H 5.483713 4.605624 7.994928 5.958431 5.140003 45 H 9.245806 9.484221 2.740926 10.618044 10.833727 46 H 7.274654 6.488057 2.666037 8.525527 7.850905 47 H 11.234357 11.094295 4.655296 12.600708 12.476574 48 H 9.697077 8.688946 4.628184 10.915310 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854045 0.000000 23 C 4.711902 8.835108 0.000000 24 C 7.860291 2.536344 9.745381 0.000000 25 C 2.089828 7.649759 5.229731 8.000319 0.000000 26 C 8.956475 3.029918 11.059128 1.403617 9.169631 27 C 7.983284 3.768198 9.669928 1.403621 7.768627 28 C 10.003523 4.411548 12.148268 2.425143 10.004855 29 C 9.139155 4.951281 10.892459 2.426007 8.733116 30 C 10.088715 5.212540 12.075889 2.799650 9.808988 31 C 11.324066 6.617390 13.335235 4.228203 10.894858 32 H 4.797872 4.233764 4.857154 5.688929 5.924621 33 H 3.247275 3.775299 6.101355 4.631374 3.889952 34 H 2.645770 4.497631 5.139723 5.981846 4.132603 35 H 6.304831 4.871552 5.719320 4.864151 6.452141 36 H 5.961848 5.803182 4.322926 6.375288 6.415504 37 H 6.876197 4.697751 5.948900 5.370397 7.496886 38 H 3.671093 5.579703 5.075966 5.536580 3.129198 39 H 4.554382 7.206553 3.375023 7.310003 4.103267 40 H 4.637735 8.530776 2.164090 9.965467 5.932840 41 H 5.519944 9.390088 2.146725 9.746127 5.204042 42 H 1.080769 6.922600 4.803429 8.247871 3.149725 43 H 7.584453 1.081201 9.808001 2.945850 8.443430 44 H 3.135173 8.478638 5.778314 8.578896 1.081216 45 H 9.135447 2.738619 11.322613 2.164558 9.573092 46 H 7.325249 4.029014 8.748692 2.148149 7.001378 47 H 10.886384 5.076621 13.148528 3.409852 10.947180 48 H 9.441481 5.892843 11.027411 3.411071 8.806605 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134416 8.076449 7.512778 8.386296 33 H 5.731903 4.911269 6.825835 6.150528 7.008377 34 H 7.024880 6.428243 8.244712 7.741117 8.563289 35 H 6.187812 4.660843 7.125685 5.841480 6.979795 36 H 7.661144 6.340369 8.715523 7.574405 8.680374 37 H 6.510386 5.573796 7.606912 6.818061 7.743778 38 H 6.874909 5.163927 7.722065 6.239954 7.448551 39 H 8.704090 6.881619 9.575460 7.946372 9.241529 40 H 11.150001 10.190675 12.375508 11.514749 12.545680 41 H 11.133081 9.363961 12.047916 10.426417 11.729346 42 H 9.279400 8.531245 10.408376 9.745060 10.622637 43 H 2.927563 4.311148 4.259441 5.312240 5.292622 44 H 9.750884 8.196847 10.477821 9.042849 10.155988 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323253 3.300970 0.000000 34 H 9.926239 2.578026 1.778472 0.000000 35 H 8.219050 3.061663 4.289574 4.727717 0.000000 36 H 9.955284 2.501190 4.743111 4.520029 1.775663 37 H 9.049638 2.483863 4.905994 4.855764 1.774300 38 H 8.613744 4.033237 2.566725 3.473949 3.486976 39 H 10.381278 4.310387 4.507694 4.621275 3.491046 40 H 13.895329 4.521074 6.125988 4.662503 6.452587 41 H 12.859459 5.808582 6.569947 6.159438 5.525964 42 H 11.905809 4.726943 3.641031 2.544232 6.711969 43 H 6.626644 5.172323 4.590769 5.263121 5.934271 44 H 11.147536 6.857715 4.779916 5.184219 7.047463 45 H 4.583082 6.842645 5.943538 7.047774 6.647647 46 H 4.597639 5.563060 4.413107 5.915999 3.817519 47 H 2.673705 8.957233 7.720733 9.090642 8.141802 48 H 2.673388 8.041609 6.637201 8.267281 6.066427 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821910 0.000000 39 H 3.133984 4.672336 2.394605 0.000000 40 H 4.961070 6.180682 6.006824 4.954207 0.000000 41 H 4.505256 6.274438 4.731558 2.501089 4.303193 42 H 6.195812 7.016115 4.496699 5.224842 4.234385 43 H 6.849192 5.674894 6.556679 8.261252 9.376082 44 H 7.091688 8.242649 3.647941 4.459925 6.724315 45 H 7.970147 6.712349 7.409601 9.223250 11.207159 46 H 5.513709 4.974421 4.242999 5.854092 9.416318 47 H 9.700427 8.515537 8.757593 10.637851 13.290389 48 H 7.821908 7.237632 6.324887 7.910476 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989746 0.000000 43 H 10.432981 7.587220 0.000000 44 H 5.409188 4.166874 9.274831 0.000000 45 H 11.589709 9.337879 2.281233 10.236709 0.000000 46 H 8.334681 7.935836 4.777591 7.401081 4.298879 47 H 13.105070 11.246649 4.716161 11.429306 2.459447 48 H 10.351904 10.136470 6.332082 8.996016 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701041554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158456313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2510 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1518 836. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001241 -0.000001581 -0.000001361 2 9 0.000000833 -0.000001198 0.000001073 3 9 -0.000000655 0.000000887 0.000002691 4 8 -0.000000559 0.000000736 0.000000606 5 7 0.000000530 -0.000000372 0.000002445 6 7 0.000000093 -0.000000240 -0.000001402 7 7 -0.000000287 0.000000165 0.000002644 8 7 0.000000179 -0.000000524 0.000004030 9 7 -0.000000785 0.000001234 -0.000003412 10 6 -0.000000036 0.000000043 0.000000613 11 6 0.000000183 -0.000000323 -0.000000614 12 6 0.000000413 -0.000000778 0.000001218 13 6 -0.000000155 0.000000246 0.000001131 14 6 -0.000000399 0.000000635 -0.000001262 15 6 0.000000455 -0.000000627 -0.000001203 16 6 0.000000241 -0.000000386 0.000001301 17 6 -0.000000839 0.000001135 0.000001476 18 6 0.000000559 -0.000000549 -0.000001787 19 6 0.000000069 -0.000000179 0.000001853 20 6 -0.000000974 0.000001337 0.000002018 21 6 0.000000497 -0.000000958 0.000003098 22 6 0.000001188 -0.000001730 -0.000001970 23 6 -0.000000544 0.000000676 0.000002184 24 6 0.000000214 -0.000000320 -0.000002208 25 6 -0.000000053 0.000000249 0.000003757 26 6 0.000000567 -0.000000693 -0.000002769 27 6 -0.000000353 0.000000493 -0.000001945 28 6 0.000000357 -0.000000354 -0.000003182 29 6 -0.000000619 0.000000971 -0.000002206 30 6 -0.000000273 0.000000505 -0.000002815 31 6 -0.000000697 0.000000866 -0.000003098 32 1 0.000000570 -0.000000764 -0.000000581 33 1 0.000000547 -0.000000804 0.000000835 34 1 0.000000985 -0.000001332 0.000001141 35 1 -0.000000748 0.000001077 -0.000001330 36 1 -0.000000591 0.000000827 -0.000000888 37 1 -0.000000207 0.000000358 -0.000002085 38 1 -0.000000606 0.000000833 0.000001271 39 1 -0.000001171 0.000001611 0.000001335 40 1 0.000000460 -0.000000688 0.000002005 41 1 -0.000001463 0.000002003 0.000002288 42 1 0.000001036 -0.000001523 0.000003126 43 1 0.000001546 -0.000002134 -0.000002216 44 1 -0.000000599 0.000000720 0.000004244 45 1 0.000001069 -0.000001408 -0.000003042 46 1 -0.000000647 0.000000946 -0.000001438 47 1 0.000000572 -0.000000727 -0.000003588 48 1 -0.000001144 0.000001639 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000030 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= -9.50D-11 DEPred=-2.71D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.39870388D-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: 0.48477 0.51523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 -0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 -0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 -0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 -0.00000 0.00000 1.88357 A21 1.91743 0.00000 -0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 -0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 0.00000 -0.00000 0.00000 -0.00000 1.90663 A27 2.14229 0.00000 -0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 0.00000 1.92333 A31 1.92853 0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 -0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 0.00000 2.15533 A42 2.13214 0.00000 -0.00000 0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 0.00000 2.20618 A48 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 0.00000 2.06627 A52 2.12225 -0.00000 -0.00000 0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 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0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 0.00000 0.00000 -3.13839 D115 3.13886 0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.075937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632812 2.627171 2 9 0 -3.562658 -1.018500 1.751307 3 9 0 -6.953593 -0.906294 -1.480987 4 8 0 -0.769910 0.275793 -1.203419 5 7 0 -2.139037 1.986197 0.764131 6 7 0 1.556389 -1.068331 0.257607 7 7 0 -1.855448 2.696739 -0.349184 8 7 0 -3.726648 3.486158 0.631574 9 7 0 8.613799 0.927581 -1.746029 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582434 0.305175 12 6 0 -1.382060 0.793754 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536150 -0.888741 15 6 0 0.489373 -1.405809 0.914326 16 6 0 -3.934346 -0.803635 0.467654 17 6 0 -3.417773 -0.208019 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158683 20 6 0 -4.752315 -0.367960 -2.134248 21 6 0 -3.261191 2.458881 1.325369 22 6 0 2.411947 -1.233505 2.402316 23 6 0 -5.660321 -0.748646 -1.156138 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836328 3.584686 -0.383266 26 6 0 5.139640 -0.644965 1.221762 27 6 0 3.983045 -0.109392 -0.833014 28 6 0 6.342569 -0.258799 0.652482 29 6 0 5.180587 0.277932 -1.414149 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605740 0.603603 -1.263666 32 1 0 -1.530980 -2.008817 1.069283 33 1 0 -0.331584 1.063812 1.198876 34 1 0 -1.765731 0.383481 2.000957 35 1 0 -0.133830 -2.135163 -1.652075 36 1 0 -1.794021 -2.674805 -1.327217 37 1 0 -0.424420 -3.511158 -0.570254 38 1 0 -0.985533 1.225426 -1.277876 39 1 0 -2.686375 0.083497 -2.517740 40 1 0 -5.988707 -1.269862 0.918417 41 1 0 -5.088743 -0.202500 -3.151997 42 1 0 -3.687319 2.036008 2.224065 43 1 0 3.095248 -1.209143 3.239873 44 1 0 -2.900768 4.328128 -1.165679 45 1 0 5.137253 -1.017267 2.241185 46 1 0 3.057614 -0.056112 -1.396348 47 1 0 7.264180 -0.319496 1.222279 48 1 0 5.204265 0.637643 -2.437871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545609 4.266737 6.301770 0.000000 5 N 4.998344 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332755 8.687276 3.058257 4.821087 7 N 5.869761 4.596698 6.344597 2.787309 1.350838 8 N 7.094584 4.644636 5.845488 4.734548 2.188142 9 N 9.345221 12.817359 15.677277 9.421955 11.092566 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593734 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997057 15 C 1.749178 4.155659 7.834844 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255237 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140098 4.557618 21 C 5.884022 3.516317 5.730085 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040190 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016559 5.125747 6.190781 3.986416 2.087559 26 C 4.702747 8.726394 12.394331 6.453843 7.753166 27 C 4.966851 8.027630 10.984761 4.782902 6.665002 28 C 6.077123 9.994903 13.481797 7.370041 8.774400 29 C 6.285556 9.388567 12.192013 5.954227 7.825596 30 C 6.759503 10.295006 13.392455 7.158047 8.809015 31 C 8.184047 11.681370 14.639030 8.382279 10.049090 32 H 2.797425 2.360848 6.092960 3.311170 4.052529 33 H 3.241522 3.883432 7.410397 2.565955 2.075255 34 H 3.293385 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958509 6.931707 2.533496 5.181169 36 H 4.822400 3.917746 5.456414 3.125725 5.120323 37 H 3.893457 4.631580 7.088360 3.855031 5.911126 38 H 5.145130 4.566479 6.340601 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331792 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762146 5.369098 42 H 5.780837 3.093390 5.749183 4.832937 2.128630 43 H 2.449392 6.824947 11.106639 6.073494 6.613413 44 H 7.958234 6.126446 6.627517 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959301 8.009174 46 H 4.893372 7.393370 10.047598 3.846729 5.986975 47 H 6.780742 10.862270 14.484372 8.413381 9.692605 48 H 7.109460 9.856519 12.292797 6.111102 8.123761 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602976 10.709165 12.825207 0.000000 10 C 3.191226 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825825 10.025356 1.556551 12 C 3.571972 2.419622 3.596779 10.385339 1.549793 13 C 4.631444 3.311421 4.125868 11.733499 1.531781 14 C 3.005303 5.365021 6.865245 10.069488 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418181 12.085073 2.544934 18 C 1.375826 5.982598 7.793724 6.859202 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434364 3.840038 21 C 6.065510 2.199277 1.324123 12.360977 3.507293 22 C 2.314959 6.420921 7.943117 7.768012 4.753075 23 C 7.360827 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833120 4.039379 26 C 3.734772 7.909875 9.799264 4.832231 6.781738 27 C 2.828016 6.495881 8.632055 4.832472 5.530527 28 C 4.870193 8.771888 10.743104 3.509820 7.876743 29 C 4.212126 7.516020 9.685894 3.509862 6.824113 30 C 5.063493 8.598356 10.693819 2.592089 7.897772 31 C 6.457885 9.733015 11.845847 1.163537 9.214007 32 H 3.327939 4.925403 5.933575 10.930002 2.141519 33 H 2.999411 2.717555 4.209044 9.418646 2.165580 34 H 4.022873 3.298845 3.917526 11.048556 2.202772 35 H 2.764391 5.292332 7.051429 9.268777 2.819095 36 H 4.039514 5.460202 6.747546 11.021583 2.763156 37 H 3.252133 6.374536 7.830169 10.137764 3.497060 38 H 3.752386 1.945246 4.033686 9.615354 1.929747 39 H 5.199068 3.496014 4.751679 11.357902 2.709196 40 H 7.576659 5.867246 5.274365 15.005373 4.724257 41 H 7.518832 5.168708 5.456822 13.820762 4.711593 42 H 6.403151 3.227062 2.154185 12.973347 3.908267 43 H 3.358842 7.255800 8.682589 7.738165 5.766173 44 H 7.142392 2.102567 2.149676 12.020223 4.873405 45 H 4.093870 8.330769 10.071764 5.636194 7.082069 46 H 2.452311 5.728256 7.917472 5.653416 4.738595 47 H 5.836970 9.733179 11.646040 3.491063 8.862115 48 H 4.845920 7.644739 9.863911 3.491079 7.148804 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445686 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912916 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469743 6.135885 26 C 6.153969 6.680274 8.288283 6.583086 4.722117 27 C 5.200665 5.763232 6.971323 5.365765 4.115780 28 C 7.344227 7.807088 9.382640 7.655737 5.970268 29 C 6.562276 7.035390 8.236763 6.632466 5.501298 30 C 7.522330 7.964604 9.362875 7.679862 6.298507 31 C 8.895492 9.287333 10.656648 8.982936 7.708701 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161763 5.049966 3.426967 5.636357 6.479508 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568328 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419488 4.448450 4.798543 7.183226 6.978360 45 H 6.339653 6.867096 8.570006 6.883407 4.849155 46 H 4.546966 5.148517 6.111436 4.615940 3.709011 47 H 8.285559 8.718975 10.374758 8.627715 6.868255 48 H 7.027568 7.463038 8.476439 6.967865 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840401 4.147330 4.709930 22 C 6.648544 7.243174 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602942 4.080654 7.279569 5.198220 4.728674 26 C 9.106650 9.076556 2.508199 10.473418 10.449417 27 C 8.053496 7.460821 2.478564 9.350569 8.835530 28 C 10.293006 10.057126 3.777475 11.649527 11.440027 29 C 9.369790 8.619520 3.758545 10.646598 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230805 31 C 11.753781 11.065042 5.695680 13.054217 12.426720 32 H 2.755102 3.857033 4.315346 3.989173 4.830323 33 H 4.123341 4.468693 3.612848 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809540 4.075211 5.572527 4.968491 36 H 3.362117 2.986567 5.339829 4.148936 3.837230 37 H 4.552748 4.616870 4.323527 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178624 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591099 7.109985 3.980713 5.090008 43 H 7.567353 8.279025 2.219692 8.921959 9.548456 44 H 5.483708 4.605622 7.994937 5.958425 5.139999 45 H 9.245807 9.484216 2.740927 10.618046 10.833723 46 H 7.274668 6.488062 2.666037 8.525537 7.850907 47 H 11.234359 11.094290 4.655296 12.600710 12.476569 48 H 9.697090 8.688949 4.628185 10.915319 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536345 9.745382 0.000000 25 C 2.089828 7.649760 5.229726 8.000338 0.000000 26 C 8.956482 3.029917 11.059128 1.403617 9.169631 27 C 7.983333 3.768201 9.669931 1.403621 7.768677 28 C 10.003538 4.411548 12.148268 2.425143 10.004864 29 C 9.139208 4.951284 10.892461 2.426007 8.733171 30 C 10.088751 5.212542 12.075890 2.799651 9.809021 31 C 11.324105 6.617392 13.335236 4.228203 10.894896 32 H 4.797868 4.233764 4.857158 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631395 3.889951 34 H 2.645771 4.497636 5.139726 5.981863 4.132603 35 H 6.304824 4.871555 5.719308 4.864148 6.452136 36 H 5.961840 5.803183 4.322919 6.375284 6.415503 37 H 6.876193 4.697750 5.948898 5.370384 7.496884 38 H 3.671092 5.579698 5.075965 5.536587 3.129198 39 H 4.554378 7.206548 3.375023 7.309998 4.103266 40 H 4.637724 8.530784 2.164090 9.965474 5.932834 41 H 5.519937 9.390086 2.146725 9.746123 5.204039 42 H 1.080769 6.922610 4.803416 8.247896 3.149725 43 H 7.584461 1.081201 9.808005 2.945852 8.443431 44 H 3.135173 8.478637 5.778309 8.578914 1.081216 45 H 9.135435 2.738615 11.322612 2.164559 9.573072 46 H 7.325314 4.029017 8.748696 2.148149 7.001450 47 H 10.886388 5.076619 13.148527 3.409852 10.947177 48 H 9.441548 5.892846 11.027414 3.411071 8.806680 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810325 6.134413 8.076451 7.512775 8.386295 33 H 5.731906 4.911315 6.825845 6.150572 7.008405 34 H 7.024884 6.428277 8.244721 7.741151 8.563312 35 H 6.187820 4.660823 7.125690 5.841461 6.979788 36 H 7.661149 6.340353 8.715526 7.574389 8.680367 37 H 6.510388 5.573760 7.606909 6.818025 7.743758 38 H 6.874904 5.163953 7.722064 6.239980 7.448564 39 H 8.704082 6.881618 9.575453 7.946370 9.241525 40 H 11.150006 10.190685 12.375514 11.514759 12.545688 41 H 11.133075 9.363957 12.047909 10.426411 11.729340 42 H 9.279409 8.531293 10.408393 9.745111 10.622673 43 H 2.927560 4.311153 4.259440 5.312245 5.292624 44 H 9.750882 8.196898 10.477828 9.042905 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323282 3.300969 0.000000 34 H 9.926263 2.578026 1.778472 0.000000 35 H 8.219042 3.061663 4.289578 4.727718 0.000000 36 H 9.955275 2.501188 4.743114 4.520028 1.775663 37 H 9.049616 2.483865 4.905996 4.855765 1.774300 38 H 8.613759 4.033237 2.566724 3.473950 3.486974 39 H 10.381274 4.310389 4.507693 4.621277 3.491034 40 H 13.895336 4.521078 6.125989 4.662506 6.452579 41 H 12.859451 5.808585 6.569947 6.159441 5.525949 42 H 11.905849 4.726937 3.641034 2.544233 6.711961 43 H 6.626647 5.172323 4.590770 5.263125 5.934274 44 H 11.147574 6.857714 4.779915 5.184219 7.047458 45 H 4.583081 6.842649 5.943524 7.047765 6.647667 46 H 4.597639 5.563055 4.413171 5.916044 3.817481 47 H 2.673705 8.957235 7.720733 9.090644 8.141812 48 H 2.673388 8.041604 6.637257 8.267323 6.066398 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394604 0.000000 40 H 4.961062 6.180683 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195800 7.016109 4.496697 5.224836 4.234369 43 H 6.849192 5.674893 6.556673 8.261246 9.376092 44 H 7.091689 8.242647 3.647941 4.459924 6.724308 45 H 7.970162 6.712368 7.409586 9.223242 11.207163 46 H 5.513682 4.974368 4.243043 5.854094 9.416329 47 H 9.700434 8.515542 8.757586 10.637842 13.290393 48 H 7.821884 7.237585 6.324925 7.910477 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409184 4.166874 9.274830 0.000000 45 H 11.589704 9.337871 2.281222 10.236686 0.000000 46 H 8.334678 7.935898 4.777597 7.401155 4.298879 47 H 13.105063 11.246657 4.716158 11.429301 2.459446 48 H 10.351899 10.136535 6.332088 8.996094 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698046451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155461006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3065 1965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001263 -0.000001835 -0.000001422 2 9 0.000000848 -0.000001211 0.000000963 3 9 -0.000000693 0.000000879 0.000002691 4 8 -0.000000508 0.000000826 0.000000576 5 7 0.000000360 -0.000000632 0.000002233 6 7 0.000000187 -0.000000143 -0.000001384 7 7 -0.000000115 0.000000297 0.000002788 8 7 0.000000374 -0.000000333 0.000004087 9 7 -0.000000841 0.000001232 -0.000003391 10 6 -0.000000063 0.000000057 0.000000586 11 6 0.000000189 -0.000000187 -0.000000579 12 6 0.000000489 -0.000000734 0.000001176 13 6 -0.000000232 0.000000268 0.000001164 14 6 -0.000000380 0.000000550 -0.000001269 15 6 0.000000433 -0.000000557 -0.000001094 16 6 0.000000253 -0.000000363 0.000001442 17 6 -0.000000836 0.000001104 0.000001461 18 6 0.000000547 -0.000000790 -0.000001881 19 6 0.000000093 -0.000000179 0.000001851 20 6 -0.000001000 0.000001337 0.000002015 21 6 0.000000587 -0.000000960 0.000003195 22 6 0.000001135 -0.000001455 -0.000001938 23 6 -0.000000496 0.000000690 0.000002177 24 6 0.000000225 -0.000000308 -0.000002201 25 6 -0.000000352 0.000000054 0.000003618 26 6 0.000000578 -0.000000759 -0.000002822 27 6 -0.000000386 0.000000571 -0.000001877 28 6 0.000000301 -0.000000412 -0.000003039 29 6 -0.000000744 0.000000985 -0.000002248 30 6 -0.000000355 0.000000487 -0.000002796 31 6 -0.000000442 0.000000939 -0.000003209 32 1 0.000000516 -0.000000742 -0.000000572 33 1 0.000000568 -0.000000804 0.000000881 34 1 0.000000941 -0.000001361 0.000001108 35 1 -0.000000741 0.000001074 -0.000001316 36 1 -0.000000587 0.000000838 -0.000000891 37 1 -0.000000216 0.000000357 -0.000002084 38 1 -0.000000598 0.000000786 0.000001319 39 1 -0.000001177 0.000001607 0.000001345 40 1 0.000000452 -0.000000684 0.000002003 41 1 -0.000001462 0.000002002 0.000002285 42 1 0.000001019 -0.000001529 0.000003116 43 1 0.000001534 -0.000002102 -0.000002216 44 1 -0.000000579 0.000000720 0.000004245 45 1 0.000001080 -0.000001439 -0.000003055 46 1 -0.000000635 0.000000944 -0.000001444 47 1 0.000000602 -0.000000746 -0.000003591 48 1 -0.000001131 0.000001660 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000026 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= 2.00D-11 DEPred=-2.08D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.11091377D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.398520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632824 2.627170 2 9 0 -3.562655 -1.018494 1.751311 3 9 0 -6.953597 -0.906293 -1.480974 4 8 0 -0.769911 0.275784 -1.203426 5 7 0 -2.139029 1.986198 0.764119 6 7 0 1.556387 -1.068332 0.257608 7 7 0 -1.855441 2.696734 -0.349200 8 7 0 -3.726634 3.486167 0.631562 9 7 0 8.613793 0.927604 -1.746018 10 6 0 -1.497873 -0.216083 -0.101660 11 6 0 -0.873044 -1.582438 0.305176 12 6 0 -1.382055 0.793754 1.068243 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802266 -2.536158 -0.888738 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803632 0.467659 17 6 0 -3.417777 -0.208026 -1.772167 18 6 0 2.655988 -0.964110 1.077920 19 6 0 -5.274483 -0.974167 0.158691 20 6 0 -4.752320 -0.367966 -2.134244 21 6 0 -3.261178 2.458890 1.325361 22 6 0 2.411946 -1.233513 2.402315 23 6 0 -5.660324 -0.748646 -1.156129 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584684 -0.383283 26 6 0 5.139641 -0.644988 1.221757 27 6 0 3.983039 -0.109366 -0.833003 28 6 0 6.342569 -0.258816 0.652479 29 6 0 5.180579 0.277965 -1.414136 30 6 0 6.367993 0.206195 -0.671366 31 6 0 7.605735 0.603620 -1.263657 32 1 0 -1.530982 -2.008818 1.069285 33 1 0 -0.331578 1.063810 1.198866 34 1 0 -1.765726 0.383486 2.000951 35 1 0 -0.133832 -2.135175 -1.652072 36 1 0 -1.794024 -2.674811 -1.327214 37 1 0 -0.424425 -3.511165 -0.570248 38 1 0 -0.985532 1.225417 -1.277886 39 1 0 -2.686380 0.083486 -2.517742 40 1 0 -5.988706 -1.269854 0.918429 41 1 0 -5.088750 -0.202509 -3.151992 42 1 0 -3.687304 2.036024 2.224061 43 1 0 3.095248 -1.209151 3.239872 44 1 0 -2.900759 4.328122 -1.165699 45 1 0 5.137256 -1.017313 2.241171 46 1 0 3.057605 -0.056069 -1.396331 47 1 0 7.264183 -0.319530 1.222270 48 1 0 5.204254 0.637697 -2.437851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266737 6.301771 0.000000 5 N 4.998353 3.468348 6.048720 2.944696 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821080 7 N 5.869770 4.596700 6.344597 2.787307 1.350838 8 N 7.094592 4.644642 5.845495 4.734549 2.188142 9 N 9.345221 12.817351 15.677278 9.421951 11.092546 10 C 3.815774 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395726 3.814250 12 C 3.593742 2.916478 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110098 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983025 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255232 9.944617 4.298681 5.638703 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884030 3.516323 5.730090 4.167389 1.340764 22 C 1.712524 6.013809 10.143984 5.040195 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623857 11.078869 5.079830 6.603936 25 C 7.016568 5.125749 6.190782 3.986414 2.087559 26 C 4.702747 8.726390 12.394331 6.453847 7.753168 27 C 4.966850 8.027620 10.984761 4.782895 6.664975 28 C 6.077123 9.994898 13.481798 7.370044 8.774397 29 C 6.285555 9.388557 12.192013 5.954220 7.825568 30 C 6.759502 10.294998 13.392455 7.158045 8.808998 31 C 8.184047 11.681362 14.639031 8.382276 10.049071 32 H 2.797424 2.360846 6.092958 3.311170 4.052530 33 H 3.241532 3.883432 7.410397 2.565956 2.075255 34 H 3.293392 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958510 6.931712 2.533495 5.181169 36 H 4.822397 3.917749 5.456418 3.125723 5.120323 37 H 3.893450 4.631579 7.088361 3.855030 5.911125 38 H 5.145137 4.566480 6.340603 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331793 3.832822 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762147 5.369098 42 H 5.780843 3.093398 5.749190 4.832939 2.128631 43 H 2.449393 6.824942 11.106638 6.073499 6.613415 44 H 7.958243 6.126448 6.627518 4.578579 3.128744 45 H 4.435289 8.713691 12.651301 6.959308 8.009187 46 H 4.893371 7.393359 10.047597 3.846715 5.986936 47 H 6.780742 10.862267 14.484374 8.413386 9.692609 48 H 7.109459 9.856507 12.292797 6.111091 8.123723 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602977 10.709145 12.825180 0.000000 10 C 3.191223 2.945104 4.383109 10.308138 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385324 1.549793 13 C 4.631442 3.311420 4.125872 11.733497 1.531781 14 C 3.005306 5.365020 6.865248 10.069495 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501121 4.152308 4.297951 12.858978 2.570162 17 C 5.440811 3.592124 4.418186 12.085074 2.544934 18 C 1.375826 5.982595 7.793719 6.859202 4.382409 19 C 6.832236 5.042154 4.744894 14.146691 3.860733 20 C 6.783160 4.579375 4.853458 13.434366 3.840038 21 C 6.065503 2.199277 1.324123 12.360952 3.507295 22 C 2.314959 6.420925 7.943117 7.768011 4.753077 23 C 7.360827 5.196047 4.986846 14.384304 4.326838 24 C 2.448988 6.709374 8.678397 5.391739 5.484819 25 C 6.430954 1.323532 1.353616 11.833097 4.039379 26 C 3.734771 7.909879 9.799265 4.832232 6.781739 27 C 2.828018 6.495853 8.632025 4.832472 5.530519 28 C 4.870192 8.771887 10.743099 3.509821 7.876743 29 C 4.212127 7.515991 9.685860 3.509862 6.824104 30 C 5.063493 8.598340 10.693798 2.592089 7.897767 31 C 6.457886 9.732996 11.845823 1.163537 9.214002 32 H 3.327940 4.925402 5.933577 10.930003 2.141519 33 H 2.999402 2.717555 4.209043 9.418628 2.165580 34 H 4.022867 3.298845 3.917526 11.048541 2.202771 35 H 2.764393 5.292330 7.051432 9.268785 2.819095 36 H 4.039516 5.460200 6.747550 11.021590 2.763156 37 H 3.252137 6.374534 7.830171 10.137776 3.497060 38 H 3.752383 1.945244 4.033686 9.615345 1.929747 39 H 5.199070 3.496012 4.751682 11.357905 2.709196 40 H 7.576657 5.867247 5.274372 15.005369 4.724257 41 H 7.518834 5.168707 5.456827 13.820767 4.711593 42 H 6.403145 3.227062 2.154185 12.973323 3.908270 43 H 3.358842 7.255805 8.682589 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020199 4.873404 45 H 4.093867 8.330785 10.071778 5.636195 7.082073 46 H 2.452314 5.728214 7.917429 5.653416 4.738582 47 H 5.836969 9.733186 11.646042 3.491064 8.862116 48 H 4.845923 7.644697 9.863865 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827711 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740727 4.792097 2.440267 4.674962 6.151930 21 C 4.803779 2.523864 3.402085 5.991576 5.401065 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074314 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527733 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006487 6.469742 6.135884 26 C 6.153968 6.680275 8.288284 6.583082 4.722116 27 C 5.200667 5.763210 6.971318 5.365777 4.115781 28 C 7.344226 7.807085 9.382640 7.655736 5.970267 29 C 6.562278 7.035369 8.236758 6.632478 5.501298 30 C 7.522331 7.964591 9.362873 7.679867 6.298507 31 C 8.895493 9.287319 10.656645 8.982942 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614703 4.907393 40 H 5.161762 5.049966 3.426967 5.636359 6.479505 41 H 5.623912 5.704604 3.426535 5.379794 7.007020 42 H 4.969451 2.862398 3.711558 6.238414 5.568327 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339649 6.867106 8.570009 6.883396 4.849153 46 H 4.546969 5.148486 6.111428 4.615961 3.709013 47 H 8.285557 8.718977 10.374760 8.627710 6.868254 48 H 7.027571 7.463010 8.476432 6.967883 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439893 4.090433 6.840395 4.147336 4.709934 22 C 6.648542 7.243176 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709735 1.467738 9.232388 9.085562 25 C 4.602943 4.080655 7.279565 5.198221 4.728675 26 C 9.106649 9.076559 2.508199 10.473417 10.449420 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293004 10.057129 3.777475 11.649526 11.440030 29 C 9.369784 8.619519 3.758545 10.646594 9.979894 30 C 10.414187 9.856198 4.267154 11.731560 11.230808 31 C 11.753777 11.065043 5.695680 13.054215 12.426723 32 H 2.755100 3.857032 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612843 5.446799 5.718615 34 H 2.909148 4.161199 4.713762 4.189095 5.155992 35 H 4.550842 3.809544 4.075211 5.572531 4.968496 36 H 3.362120 2.986568 5.339829 4.148940 3.837232 37 H 4.552749 4.616871 4.323528 5.521845 5.572832 38 H 3.982395 2.866163 4.858447 5.029615 4.178626 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348078 4.591104 7.109978 3.980721 5.090014 43 H 7.567350 8.279027 2.219691 8.921956 9.548457 44 H 5.483709 4.605621 7.994934 5.958426 5.140000 45 H 9.245807 9.484219 2.740926 10.618046 10.833726 46 H 7.274660 6.488060 2.666037 8.525532 7.850906 47 H 11.234359 11.094293 4.655296 12.600710 12.476573 48 H 9.697083 8.688947 4.628185 10.915314 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711898 8.835110 0.000000 24 C 7.860303 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229727 8.000329 0.000000 26 C 8.956481 3.029917 11.059129 1.403617 9.169635 27 C 7.983305 3.768199 9.669929 1.403621 7.768648 28 C 10.003532 4.411547 12.148268 2.425143 10.004862 29 C 9.139177 4.951282 10.892460 2.426007 8.733138 30 C 10.088731 5.212541 12.075890 2.799650 9.809003 31 C 11.324083 6.617391 13.335236 4.228203 10.894875 32 H 4.797871 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775303 6.101355 4.631384 3.889952 34 H 2.645771 4.497635 5.139725 5.981854 4.132603 35 H 6.304826 4.871554 5.719313 4.864150 6.452135 36 H 5.961844 5.803182 4.322922 6.375287 6.415502 37 H 6.876195 4.697748 5.948900 5.370389 7.496884 38 H 3.671092 5.579702 5.075966 5.536584 3.129196 39 H 4.554380 7.206551 3.375023 7.310002 4.103266 40 H 4.637730 8.530780 2.164090 9.965471 5.932836 41 H 5.519941 9.390088 2.146725 9.746126 5.204039 42 H 1.080769 6.922608 4.803424 8.247884 3.149725 43 H 7.584460 1.081201 9.808003 2.945851 8.443435 44 H 3.135173 8.478641 5.778310 8.578906 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573089 46 H 7.325275 4.029015 8.748694 2.148149 7.001406 47 H 10.886389 5.076620 13.148528 3.409852 10.947183 48 H 9.441507 5.892844 11.027412 3.411071 8.806634 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731907 4.911288 6.825842 6.150546 7.008390 34 H 7.024884 6.428257 8.244718 7.741131 8.563299 35 H 6.187816 4.660836 7.125688 5.841474 6.979794 36 H 7.661146 6.340364 8.715524 7.574400 8.680372 37 H 6.510383 5.573780 7.606908 6.818045 7.743768 38 H 6.874909 5.163938 7.722066 6.239964 7.448557 39 H 8.704087 6.881619 9.575457 7.946371 9.241528 40 H 11.150004 10.190680 12.375511 11.514754 12.545684 41 H 11.133079 9.363959 12.047913 10.426415 11.729344 42 H 9.279407 8.531266 10.408386 9.745081 10.622654 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750887 8.196868 10.477828 9.042871 10.156004 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323265 3.300970 0.000000 34 H 9.926249 2.578027 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501189 4.743113 4.520029 1.775664 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566724 3.473949 3.486974 39 H 10.381277 4.310387 4.507694 4.621276 3.491037 40 H 13.895332 4.521076 6.125988 4.662505 6.452582 41 H 12.859456 5.808583 6.569947 6.159440 5.525955 42 H 11.905826 4.726941 3.641033 2.544233 6.711965 43 H 6.626644 5.172323 4.590773 5.263125 5.934273 44 H 11.147552 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842646 5.943536 7.047773 6.647655 46 H 4.597639 5.563059 4.413133 5.916017 3.817506 47 H 2.673705 8.957233 7.720736 9.090645 8.141807 48 H 2.673388 8.041607 6.637222 8.267297 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133985 4.672333 2.394606 0.000000 40 H 4.961066 6.180684 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731559 2.501089 4.303193 42 H 6.195807 7.016113 4.496697 5.224840 4.234378 43 H 6.849191 5.674891 6.556677 8.261250 9.376087 44 H 7.091687 8.242646 3.647939 4.459923 6.724310 45 H 7.970152 6.712352 7.409597 9.223247 11.207161 46 H 5.513701 4.974398 4.243016 5.854093 9.416323 47 H 9.700429 8.515536 8.757592 10.637848 13.290391 48 H 7.821900 7.237612 6.324902 7.910477 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432980 7.587229 0.000000 44 H 5.409184 4.166874 9.274834 0.000000 45 H 11.589707 9.337881 2.281228 10.236705 0.000000 46 H 8.334680 7.935861 4.777593 7.401109 4.298879 47 H 13.105068 11.246656 4.716159 11.429309 2.459446 48 H 10.351902 10.136496 6.332084 8.996046 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699130921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156545589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3399 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2447 949. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001273 -0.000001594 -0.000001320 2 9 0.000000858 -0.000001205 0.000001101 3 9 -0.000000659 0.000000893 0.000002689 4 8 -0.000000571 0.000000717 0.000000627 5 7 0.000000286 -0.000000411 0.000002517 6 7 0.000000059 -0.000000171 -0.000001418 7 7 -0.000000242 0.000000090 0.000002558 8 7 0.000000195 -0.000000673 0.000004085 9 7 -0.000000868 0.000001210 -0.000003371 10 6 -0.000000064 0.000000046 0.000000526 11 6 0.000000152 -0.000000288 -0.000000616 12 6 0.000000508 -0.000000780 0.000001204 13 6 -0.000000204 0.000000235 0.000001177 14 6 -0.000000384 0.000000610 -0.000001254 15 6 0.000000510 -0.000000695 -0.000001258 16 6 0.000000247 -0.000000340 0.000001168 17 6 -0.000000766 0.000001120 0.000001558 18 6 0.000000536 -0.000000582 -0.000001831 19 6 0.000000084 -0.000000175 0.000001849 20 6 -0.000000960 0.000001347 0.000002000 21 6 0.000000572 -0.000000894 0.000003146 22 6 0.000001144 -0.000001704 -0.000001903 23 6 -0.000000562 0.000000645 0.000002260 24 6 0.000000249 -0.000000270 -0.000002200 25 6 -0.000000063 0.000000410 0.000003756 26 6 0.000000548 -0.000000768 -0.000002797 27 6 -0.000000385 0.000000547 -0.000001871 28 6 0.000000338 -0.000000351 -0.000003115 29 6 -0.000000672 0.000000971 -0.000002265 30 6 -0.000000367 0.000000466 -0.000002766 31 6 -0.000000439 0.000000948 -0.000003221 32 1 0.000000544 -0.000000732 -0.000000580 33 1 0.000000577 -0.000000825 0.000000881 34 1 0.000000963 -0.000001321 0.000001121 35 1 -0.000000749 0.000001060 -0.000001312 36 1 -0.000000577 0.000000838 -0.000000888 37 1 -0.000000213 0.000000351 -0.000002087 38 1 -0.000000615 0.000000831 0.000001264 39 1 -0.000001181 0.000001623 0.000001333 40 1 0.000000458 -0.000000684 0.000001990 41 1 -0.000001467 0.000002006 0.000002275 42 1 0.000001068 -0.000001517 0.000003057 43 1 0.000001532 -0.000002133 -0.000002215 44 1 -0.000000590 0.000000730 0.000004227 45 1 0.000001079 -0.000001413 -0.000003057 46 1 -0.000000652 0.000000924 -0.000001447 47 1 0.000000596 -0.000000724 -0.000003590 48 1 -0.000001125 0.000001633 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001464 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 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= -5.50D-11 DEPred=-3.40D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.42163088D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 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-1.01162 D11 1.06835 0.00000 0.00000 -0.00000 -0.00000 1.06835 D12 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13618 D13 1.94724 -0.00000 0.00000 -0.00001 -0.00001 1.94723 D14 -2.25598 -0.00000 0.00000 -0.00001 -0.00001 -2.25599 D15 -0.18815 -0.00000 0.00000 -0.00001 -0.00001 -0.18816 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 0.00001 0.00001 -2.99385 D19 0.15641 -0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D21 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D22 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 -0.00000 -0.00000 -3.12779 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00001 -0.00001 -0.93668 D31 1.22115 0.00000 0.00000 -0.00001 -0.00001 1.22114 D32 -3.01194 -0.00000 0.00000 -0.00001 -0.00001 -3.01194 D33 -3.00733 -0.00000 0.00000 -0.00001 -0.00001 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00001 -0.00001 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00001 -0.00001 1.20058 D36 1.16878 -0.00000 0.00000 -0.00001 -0.00001 1.16878 D37 -2.95658 -0.00000 0.00000 -0.00001 -0.00001 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00001 -0.00001 -0.90649 D39 1.23626 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 -0.00000 0.00000 0.00000 0.00000 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96721 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00002 -0.00002 1.87911 D64 -1.25138 -0.00000 0.00000 -0.00002 -0.00002 -1.25140 D65 -2.23767 -0.00000 0.00000 -0.00002 -0.00002 -2.23769 D66 0.91500 -0.00000 0.00000 -0.00002 -0.00002 0.91499 D67 -0.15533 -0.00000 0.00000 -0.00002 -0.00002 -0.15535 D68 2.99734 -0.00000 0.00000 -0.00002 -0.00002 2.99733 D69 -0.00737 0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 -0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96781 -0.00000 0.00000 -0.00004 -0.00004 -2.96785 D90 0.17581 -0.00000 0.00000 -0.00004 -0.00004 0.17578 D91 0.18833 -0.00000 0.00000 -0.00004 -0.00004 0.18829 D92 -2.95123 -0.00000 0.00000 -0.00004 -0.00004 -2.95127 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.267642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632794 2.627173 2 9 0 -3.562662 -1.018510 1.751301 3 9 0 -6.953586 -0.906299 -1.481004 4 8 0 -0.769908 0.275808 -1.203408 5 7 0 -2.139049 1.986197 0.764146 6 7 0 1.556392 -1.068327 0.257607 7 7 0 -1.855458 2.696747 -0.349163 8 7 0 -3.726671 3.486147 0.631587 9 7 0 8.613808 0.927548 -1.746043 10 6 0 -1.497874 -0.216073 -0.101651 11 6 0 -0.873040 -1.582428 0.305175 12 6 0 -1.382068 0.793755 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802258 -2.536138 -0.888745 15 6 0 0.489375 -1.405802 0.914326 16 6 0 -3.934346 -0.803640 0.467648 17 6 0 -3.417768 -0.208009 -1.772169 18 6 0 2.655992 -0.964098 1.077920 19 6 0 -5.274482 -0.974179 0.158671 20 6 0 -4.752308 -0.367954 -2.134255 21 6 0 -3.261211 2.458868 1.325379 22 6 0 2.411948 -1.233489 2.402317 23 6 0 -5.660316 -0.748648 -1.156149 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836344 3.584687 -0.383246 26 6 0 5.139641 -0.644941 1.221768 27 6 0 3.983054 -0.109423 -0.833027 28 6 0 6.342570 -0.258784 0.652485 29 6 0 5.180597 0.277893 -1.414166 30 6 0 6.368004 0.206167 -0.671381 31 6 0 7.605749 0.603577 -1.263678 32 1 0 -1.530976 -2.008816 1.069281 33 1 0 -0.331593 1.063817 1.198891 34 1 0 -1.765739 0.383476 2.000965 35 1 0 -0.133828 -2.135146 -1.652079 36 1 0 -1.794017 -2.674795 -1.327220 37 1 0 -0.424411 -3.511146 -0.570263 38 1 0 -0.985534 1.225441 -1.277862 39 1 0 -2.686369 0.083514 -2.517738 40 1 0 -5.988708 -1.269877 0.918402 41 1 0 -5.088733 -0.202489 -3.152003 42 1 0 -3.687341 2.035987 2.224070 43 1 0 3.095248 -1.209124 3.239875 44 1 0 -2.900785 4.328133 -1.165655 45 1 0 5.137250 -1.017218 2.241200 46 1 0 3.057625 -0.056161 -1.396366 47 1 0 7.264179 -0.319463 1.222288 48 1 0 5.204278 0.637578 -2.437896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998333 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687275 3.058257 4.821098 7 N 5.869748 4.596698 6.344598 2.787310 1.350838 8 N 7.094574 4.644631 5.845477 4.734546 2.188142 9 N 9.345223 12.817371 15.677277 9.421961 11.092597 10 C 3.815764 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593723 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110094 6.391086 2.829683 4.997056 15 C 1.749178 4.155662 7.834844 2.983019 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233270 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255243 9.944618 4.298676 5.638715 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557617 21 C 5.884012 3.516311 5.730077 4.167386 1.340765 22 C 1.712524 6.013818 10.143986 5.040182 5.810469 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623870 11.078869 5.079830 6.603960 25 C 7.016547 5.125744 6.190776 3.986415 2.087559 26 C 4.702747 8.726399 12.394330 6.453838 7.753169 27 C 4.966852 8.027641 10.984761 4.782910 6.665037 28 C 6.077124 9.994909 13.481796 7.370039 8.774410 29 C 6.285557 9.388579 12.192013 5.954236 7.825634 30 C 6.759504 10.295016 13.392454 7.158051 8.809040 31 C 8.184049 11.681381 14.639030 8.382284 10.049119 32 H 2.797426 2.360848 6.092963 3.311170 4.052528 33 H 3.241508 3.883433 7.410397 2.565954 2.075255 34 H 3.293376 2.292778 6.379764 3.357273 2.058590 35 H 4.400754 4.958505 6.931697 2.533496 5.181169 36 H 4.822404 3.917739 5.456408 3.125730 5.120323 37 H 3.893467 4.631578 7.088357 3.855031 5.911126 38 H 5.145118 4.566479 6.340601 0.976647 2.465591 39 H 6.426991 4.495224 4.501521 2.331794 3.832822 40 H 6.972948 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369097 42 H 5.780829 3.093381 5.749172 4.832934 2.128630 43 H 2.449391 6.824951 11.106640 6.073485 6.613408 44 H 7.958221 6.126443 6.627513 4.578580 3.128744 45 H 4.435290 8.713694 12.651301 6.959293 8.009164 46 H 4.893373 7.393384 10.047599 3.846745 5.987024 47 H 6.780743 10.862275 14.484371 8.413376 9.692608 48 H 7.109461 9.856533 12.292798 6.111116 8.123810 6 7 8 9 10 6 N 0.000000 7 N 5.117097 0.000000 8 N 6.985260 2.255318 0.000000 9 N 7.602976 10.709196 12.825247 0.000000 10 C 3.191230 2.945106 4.383104 10.308153 0.000000 11 C 2.483687 4.438991 5.825822 10.025356 1.556551 12 C 3.571983 2.419622 3.596779 10.385363 1.549793 13 C 4.631445 3.311422 4.125861 11.733505 1.531781 14 C 3.005299 5.365023 6.865240 10.069478 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152308 4.297938 12.858990 2.570162 17 C 5.440810 3.592126 4.418173 12.085074 2.544934 18 C 1.375826 5.982602 7.793733 6.859203 4.382412 19 C 6.832239 5.042154 4.744879 14.146699 3.860733 20 C 6.783158 4.579376 4.853442 13.434363 3.840038 21 C 6.065521 2.199277 1.324123 12.361014 3.507290 22 C 2.314959 6.420915 7.943115 7.768014 4.753072 23 C 7.360827 5.196048 4.986830 14.384305 4.326838 24 C 2.448988 6.709394 8.678426 5.391740 5.484826 25 C 6.430970 1.323532 1.353616 11.833157 4.039378 26 C 3.734774 7.909874 9.799269 4.832232 6.781738 27 C 2.828014 6.495917 8.632095 4.832473 5.530539 28 C 4.870194 8.771894 10.743117 3.509821 7.876745 29 C 4.212124 7.516060 9.685939 3.509863 6.824124 30 C 5.063493 8.598380 10.693851 2.592089 7.897779 31 C 6.457885 9.733043 11.845884 1.163537 9.214015 32 H 3.327939 4.925403 5.933571 10.930002 2.141519 33 H 2.999424 2.717553 4.209046 9.418674 2.165580 34 H 4.022883 3.298845 3.917527 11.048579 2.202772 35 H 2.764389 5.292333 7.051424 9.268768 2.819094 36 H 4.039512 5.460205 6.747539 11.021575 2.763157 37 H 3.252124 6.374537 7.830164 10.137745 3.497060 38 H 3.752389 1.945248 4.033685 9.615368 1.929747 39 H 5.199067 3.496015 4.751672 11.357901 2.709197 40 H 7.576662 5.867246 5.274356 15.005379 4.724256 41 H 7.518830 5.168709 5.456812 13.820758 4.711592 42 H 6.403162 3.227062 2.154185 12.973385 3.908262 43 H 3.358842 7.255792 8.682586 7.738169 5.766170 44 H 7.142401 2.102567 2.149676 12.020261 4.873404 45 H 4.093873 8.330755 10.071754 5.636194 7.082066 46 H 2.452307 5.728309 7.917525 5.653417 4.738611 47 H 5.836972 9.733178 11.646045 3.491064 8.862115 48 H 4.845918 7.644793 9.863971 3.491080 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827705 4.486806 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404097 5.861208 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740726 4.792097 2.440266 4.674956 6.151928 21 C 4.803775 2.523864 3.402074 5.991568 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527754 6.982613 5.318031 3.578032 25 C 5.570239 3.465703 4.006483 6.469741 6.135885 26 C 6.153971 6.680277 8.288282 6.583089 4.722118 27 C 5.200663 5.763260 6.971329 5.365749 4.115779 28 C 7.344228 7.807096 9.382641 7.655737 5.970269 29 C 6.562274 7.035420 8.236769 6.632450 5.501297 30 C 7.522330 7.964624 9.362879 7.679853 6.298507 31 C 8.895492 9.287355 10.656653 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861021 4.219345 3.076985 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728871 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161762 5.049966 3.426967 5.636351 6.479510 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969444 2.862397 3.711544 6.238401 5.568329 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183225 6.978360 45 H 6.339656 6.867089 8.570004 6.883417 4.849158 46 H 4.546962 5.148556 6.111446 4.615915 3.709008 47 H 8.285560 8.718978 10.374758 8.627718 6.868256 48 H 7.027565 7.463075 8.476448 6.967842 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751684 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090422 6.840411 4.147322 4.709922 22 C 6.648546 7.243171 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709733 1.467738 9.232393 9.085559 25 C 4.602938 4.080650 7.279575 5.198216 4.728670 26 C 9.106653 9.076553 2.508200 10.473420 10.449415 27 C 8.053503 7.460823 2.478564 9.350574 8.835530 28 C 10.293009 10.057124 3.777476 11.649530 11.440025 29 C 9.369798 8.619521 3.758545 10.646603 9.979892 30 C 10.414198 9.856197 4.267154 11.731567 11.230804 31 C 11.753788 11.065042 5.695681 13.054223 12.426719 32 H 2.755104 3.857036 4.315346 3.989175 4.830326 33 H 4.123341 4.468693 3.612857 5.446800 5.718614 34 H 2.909152 4.161201 4.713775 4.189099 5.155995 35 H 4.550833 3.809533 4.075211 5.572520 4.968483 36 H 3.362110 2.986567 5.339828 4.148928 3.837227 37 H 4.552746 4.616869 4.323522 5.521841 5.572829 38 H 3.982394 2.866161 4.858446 5.029615 4.178624 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348060 4.591090 7.109996 3.980701 5.089998 43 H 7.567354 8.279021 2.219692 8.921961 9.548454 44 H 5.483705 4.605618 7.994942 5.958422 5.139995 45 H 9.245808 9.484212 2.740927 10.618047 10.833721 46 H 7.274678 6.488067 2.666037 8.525544 7.850908 47 H 11.234361 11.094286 4.655296 12.600712 12.476566 48 H 9.697100 8.688953 4.628185 10.915326 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860332 2.536345 9.745383 0.000000 25 C 2.089828 7.649755 5.229722 8.000353 0.000000 26 C 8.956488 3.029916 11.059128 1.403617 9.169633 27 C 7.983371 3.768202 9.669933 1.403621 7.768716 28 C 10.003551 4.411548 12.148267 2.425144 10.004873 29 C 9.139249 4.951286 10.892463 2.426007 8.733214 30 C 10.088780 5.212543 12.075891 2.799651 9.809049 31 C 11.324140 6.617394 13.335237 4.228204 10.894929 32 H 4.797864 4.233765 4.857160 5.688928 5.924618 33 H 3.247280 3.775297 6.101354 4.631411 3.889951 34 H 2.645771 4.497636 5.139728 5.981876 4.132604 35 H 6.304819 4.871559 5.719299 4.864145 6.452133 36 H 5.961833 5.803184 4.322913 6.375281 6.415501 37 H 6.876189 4.697753 5.948895 5.370374 7.496883 38 H 3.671091 5.579689 5.075965 5.536590 3.129198 39 H 4.554372 7.206543 3.375023 7.309996 4.103262 40 H 4.637716 8.530788 2.164090 9.965479 5.932830 41 H 5.519929 9.390082 2.146725 9.746119 5.204034 42 H 1.080769 6.922613 4.803405 8.247915 3.149725 43 H 7.584460 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778305 8.578928 1.081216 45 H 9.135428 2.738613 11.322612 2.164559 9.573059 46 H 7.325364 4.029019 8.748699 2.148149 7.001504 47 H 10.886394 5.076619 13.148526 3.409852 10.947178 48 H 9.441602 5.892848 11.027416 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731909 4.911351 6.825855 6.150608 7.008430 34 H 7.024889 6.428303 8.244730 7.741179 8.563332 35 H 6.187825 4.660807 7.125692 5.841444 6.979780 36 H 7.661152 6.340340 8.715526 7.574375 8.680360 37 H 6.510390 5.573734 7.606905 6.817998 7.743742 38 H 6.874900 5.163972 7.722064 6.240000 7.448574 39 H 8.704078 6.881619 9.575449 7.946370 9.241523 40 H 11.150010 10.190691 12.375518 11.514765 12.545694 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279418 8.531330 10.408409 9.745151 10.622704 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750882 8.196937 10.477837 9.042949 10.156050 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323309 3.300968 0.000000 34 H 9.926285 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955268 2.501187 4.743115 4.520027 1.775663 37 H 9.049598 2.483866 4.905997 4.855766 1.774300 38 H 8.613771 4.033237 2.566722 3.473950 3.486974 39 H 10.381272 4.310392 4.507692 4.621278 3.491028 40 H 13.895343 4.521080 6.125989 4.662508 6.452571 41 H 12.859447 5.808588 6.569946 6.159442 5.525941 42 H 11.905884 4.726930 3.641037 2.544233 6.711954 43 H 6.626650 5.172324 4.590764 5.263123 5.934278 44 H 11.147608 6.857713 4.779914 5.184219 7.047456 45 H 4.583081 6.842653 5.943514 7.047759 6.647680 46 H 4.597639 5.563052 4.413220 5.916079 3.817453 47 H 2.673705 8.957236 7.720736 9.090648 8.141818 48 H 2.673388 8.041601 6.637302 8.267358 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821909 0.000000 39 H 3.133990 4.672332 2.394604 0.000000 40 H 4.961053 6.180680 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731557 2.501089 4.303193 42 H 6.195789 7.016102 4.496696 5.224829 4.234358 43 H 6.849194 5.674897 6.556663 8.261241 9.376096 44 H 7.091688 8.242646 3.647941 4.459921 6.724305 45 H 7.970172 6.712382 7.409575 9.223237 11.207166 46 H 5.513661 4.974329 4.243075 5.854097 9.416337 47 H 9.700438 8.515544 8.757582 10.637837 13.290396 48 H 7.821864 7.237549 6.324954 7.910479 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432975 7.587234 0.000000 44 H 5.409180 4.166875 9.274822 0.000000 45 H 11.589700 9.337867 2.281217 10.236671 0.000000 46 H 8.334676 7.935944 4.777601 7.401210 4.298879 47 H 13.105058 11.246666 4.716157 11.429300 2.459445 48 H 10.351896 10.136586 6.332093 8.996157 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697061241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154475511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001230 -0.000001921 -0.000001541 2 9 0.000000810 -0.000001208 0.000000955 3 9 -0.000000683 0.000000867 0.000002702 4 8 -0.000000572 0.000000809 0.000000470 5 7 0.000000394 -0.000000729 0.000002152 6 7 0.000000275 -0.000000181 -0.000001390 7 7 -0.000000058 0.000000282 0.000002746 8 7 0.000000351 -0.000000268 0.000004024 9 7 -0.000000808 0.000001236 -0.000003419 10 6 0.000000040 -0.000000016 0.000000703 11 6 0.000000173 -0.000000113 -0.000000593 12 6 0.000000512 -0.000000652 0.000001183 13 6 -0.000000181 0.000000312 0.000001049 14 6 -0.000000369 0.000000463 -0.000001297 15 6 0.000000386 -0.000000487 -0.000000912 16 6 0.000000182 -0.000000422 0.000001581 17 6 -0.000000888 0.000001107 0.000001411 18 6 0.000000446 -0.000000827 -0.000001909 19 6 0.000000134 -0.000000179 0.000001891 20 6 -0.000001034 0.000001316 0.000002047 21 6 0.000000669 -0.000000911 0.000003202 22 6 0.000001184 -0.000001408 -0.000001888 23 6 -0.000000473 0.000000753 0.000002072 24 6 0.000000308 -0.000000320 -0.000002177 25 6 -0.000000453 0.000000009 0.000003781 26 6 0.000000631 -0.000000751 -0.000002833 27 6 -0.000000385 0.000000626 -0.000001979 28 6 0.000000267 -0.000000440 -0.000003013 29 6 -0.000000688 0.000000970 -0.000002187 30 6 -0.000000307 0.000000520 -0.000002895 31 6 -0.000000634 0.000000903 -0.000003103 32 1 0.000000531 -0.000000740 -0.000000575 33 1 0.000000529 -0.000000772 0.000000891 34 1 0.000000910 -0.000001394 0.000001086 35 1 -0.000000730 0.000001090 -0.000001315 36 1 -0.000000586 0.000000840 -0.000000891 37 1 -0.000000228 0.000000371 -0.000002079 38 1 -0.000000591 0.000000818 0.000001338 39 1 -0.000001147 0.000001602 0.000001364 40 1 0.000000449 -0.000000688 0.000002012 41 1 -0.000001468 0.000002000 0.000002282 42 1 0.000000981 -0.000001506 0.000003129 43 1 0.000001568 -0.000002085 -0.000002230 44 1 -0.000000566 0.000000700 0.000004238 45 1 0.000001061 -0.000001452 -0.000003041 46 1 -0.000000624 0.000000953 -0.000001439 47 1 0.000000596 -0.000000747 -0.000003590 48 1 -0.000001146 0.000001669 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000041 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= 8.37D-11 DEPred=-1.27D-11 R=-6.60D+00 Trust test=-6.60D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.21330552D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 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0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.605291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632833 2.627168 2 9 0 -3.562653 -1.018492 1.751313 3 9 0 -6.953600 -0.906290 -1.480968 4 8 0 -0.769912 0.275779 -1.203431 5 7 0 -2.139024 1.986198 0.764115 6 7 0 1.556386 -1.068334 0.257608 7 7 0 -1.855438 2.696731 -0.349207 8 7 0 -3.726624 3.486171 0.631560 9 7 0 8.613789 0.927617 -1.746013 10 6 0 -1.497873 -0.216086 -0.101662 11 6 0 -0.873045 -1.582440 0.305175 12 6 0 -1.382052 0.793753 1.068239 13 6 0 -2.971757 -0.418652 -0.466334 14 6 0 -0.802268 -2.536162 -0.888738 15 6 0 0.489370 -1.405817 0.914326 16 6 0 -3.934345 -0.803631 0.467661 17 6 0 -3.417779 -0.208028 -1.772167 18 6 0 2.655987 -0.964113 1.077920 19 6 0 -5.274484 -0.974164 0.158695 20 6 0 -4.752323 -0.367967 -2.134241 21 6 0 -3.261170 2.458895 1.325359 22 6 0 2.411946 -1.233520 2.402314 23 6 0 -5.660326 -0.748644 -1.156125 24 6 0 3.943136 -0.572108 0.491547 25 6 0 -2.836313 3.584684 -0.383288 26 6 0 5.139640 -0.644990 1.221757 27 6 0 3.983036 -0.109361 -0.833001 28 6 0 6.342567 -0.258816 0.652480 29 6 0 5.180577 0.277973 -1.414132 30 6 0 6.367990 0.206201 -0.671363 31 6 0 7.605732 0.603630 -1.263653 32 1 0 -1.530984 -2.008819 1.069284 33 1 0 -0.331575 1.063808 1.198861 34 1 0 -1.765723 0.383486 2.000948 35 1 0 -0.133832 -2.135180 -1.652072 36 1 0 -1.794026 -2.674814 -1.327214 37 1 0 -0.424429 -3.511170 -0.570246 38 1 0 -0.985531 1.225412 -1.277891 39 1 0 -2.686382 0.083481 -2.517743 40 1 0 -5.988707 -1.269848 0.918434 41 1 0 -5.088754 -0.202511 -3.151989 42 1 0 -3.687294 2.036032 2.224061 43 1 0 3.095248 -1.209160 3.239871 44 1 0 -2.900753 4.328120 -1.165706 45 1 0 5.137255 -1.017320 2.241169 46 1 0 3.057602 -0.056062 -1.396328 47 1 0 7.264181 -0.319531 1.222270 48 1 0 5.204251 0.637709 -2.437845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545620 4.266738 6.301771 0.000000 5 N 4.998357 3.468348 6.048721 2.944696 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821075 7 N 5.869776 4.596699 6.344596 2.787306 1.350838 8 N 7.094596 4.644644 5.845499 4.734550 2.188142 9 N 9.345221 12.817347 15.677279 9.421949 11.092535 10 C 3.815777 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593746 2.916478 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110100 6.391096 2.829680 4.997057 15 C 1.749178 4.155654 7.834843 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255230 9.944617 4.298682 5.638700 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140099 4.557619 21 C 5.884033 3.516325 5.730094 4.167390 1.340764 22 C 1.712524 6.013807 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623854 11.078870 5.079831 6.603930 25 C 7.016573 5.125750 6.190784 3.986415 2.087559 26 C 4.702747 8.726388 12.394331 6.453848 7.753163 27 C 4.966850 8.027617 10.984761 4.782893 6.664966 28 C 6.077123 9.994895 13.481798 7.370044 8.774391 29 C 6.285555 9.388553 12.192013 5.954218 7.825557 30 C 6.759502 10.294995 13.392456 7.158043 8.808989 31 C 8.184046 11.681359 14.639031 8.382274 10.049060 32 H 2.797423 2.360846 6.092957 3.311170 4.052530 33 H 3.241538 3.883432 7.410397 2.565956 2.075254 34 H 3.293395 2.292776 6.379760 3.357273 2.058590 35 H 4.400743 4.958512 6.931715 2.533495 5.181169 36 H 4.822396 3.917752 5.456420 3.125721 5.120324 37 H 3.893446 4.631580 7.088363 3.855030 5.911125 38 H 5.145142 4.566480 6.340602 0.976647 2.465588 39 H 6.427000 4.495224 4.501521 2.331792 3.832822 40 H 6.972941 2.577324 2.611575 5.841840 5.044374 41 H 8.347117 5.199729 2.601012 4.762147 5.369099 42 H 5.780846 3.093402 5.749196 4.832940 2.128631 43 H 2.449393 6.824940 11.106638 6.073502 6.613417 44 H 7.958248 6.126448 6.627519 4.578579 3.128744 45 H 4.435289 8.713689 12.651301 6.959310 8.009185 46 H 4.893371 7.393355 10.047598 3.846712 5.986925 47 H 6.780742 10.862264 14.484374 8.413386 9.692603 48 H 7.109459 9.856503 12.292798 6.111088 8.123710 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709134 12.825165 0.000000 10 C 3.191222 2.945103 4.383111 10.308135 0.000000 11 C 2.483688 4.438988 5.825827 10.025357 1.556551 12 C 3.571962 2.419622 3.596779 10.385315 1.549793 13 C 4.631442 3.311420 4.125875 11.733495 1.531781 14 C 3.005307 5.365019 6.865251 10.069499 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501120 4.152308 4.297954 12.858975 2.570163 17 C 5.440811 3.592124 4.418190 12.085074 2.544934 18 C 1.375826 5.982593 7.793715 6.859202 4.382409 19 C 6.832235 5.042153 4.744898 14.146689 3.860733 20 C 6.783160 4.579374 4.853462 13.434367 3.840038 21 C 6.065499 2.199277 1.324123 12.360938 3.507297 22 C 2.314959 6.420927 7.943117 7.768011 4.753078 23 C 7.360827 5.196047 4.986851 14.384303 4.326838 24 C 2.448988 6.709369 8.678390 5.391739 5.484818 25 C 6.430950 1.323532 1.353616 11.833083 4.039380 26 C 3.734771 7.909876 9.799259 4.832232 6.781738 27 C 2.828018 6.495844 8.632014 4.832472 5.530516 28 C 4.870192 8.771882 10.743090 3.509821 7.876741 29 C 4.212127 7.515980 9.685847 3.509862 6.824101 30 C 5.063493 8.598331 10.693786 2.592089 7.897765 31 C 6.457886 9.732986 11.845809 1.163537 9.213999 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999397 2.717556 4.209043 9.418618 2.165580 34 H 4.022862 3.298845 3.917526 11.048532 2.202771 35 H 2.764394 5.292329 7.051434 9.268788 2.819095 36 H 4.039517 5.460199 6.747554 11.021594 2.763156 37 H 3.252140 6.374533 7.830173 10.137783 3.497060 38 H 3.752382 1.945243 4.033687 9.615340 1.929747 39 H 5.199070 3.496011 4.751686 11.357905 2.709196 40 H 7.576656 5.867246 5.274375 15.005366 4.724257 41 H 7.518835 5.168707 5.456832 13.820769 4.711593 42 H 6.403140 3.227062 2.154185 12.973308 3.908272 43 H 3.358842 7.255808 8.682590 7.738162 5.766177 44 H 7.142382 2.102566 2.149676 12.020185 4.873405 45 H 4.093867 8.330785 10.071774 5.636195 7.082073 46 H 2.452315 5.728202 7.917417 5.653416 4.738578 47 H 5.836969 9.733182 11.646034 3.491064 8.862115 48 H 4.845923 7.644684 9.863849 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404083 5.861207 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527728 6.982609 5.318040 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153968 6.680271 8.288283 6.583083 4.722116 27 C 5.200667 5.763202 6.971317 5.365781 4.115781 28 C 7.344226 7.807080 9.382639 7.655738 5.970267 29 C 6.562278 7.035360 8.236756 6.632482 5.501299 30 C 7.522331 7.964584 9.362871 7.679870 6.298507 31 C 8.895493 9.287311 10.656644 8.982946 7.708702 32 H 1.094781 2.806527 2.638670 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728876 39 H 3.745978 3.881370 2.131164 3.614703 4.907394 40 H 5.161762 5.049966 3.426967 5.636361 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711562 6.238417 5.568326 43 H 4.949660 5.364128 7.153279 5.830692 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978360 45 H 6.339649 6.867104 8.570009 6.883395 4.849152 46 H 4.546970 5.148476 6.111427 4.615966 3.709013 47 H 8.285557 8.718972 10.374759 8.627711 6.868254 48 H 7.027571 7.463000 8.476430 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751688 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090437 6.840391 4.147340 4.709938 22 C 6.648541 7.243178 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880919 7.709736 1.467738 9.232386 9.085563 25 C 4.602944 4.080656 7.279563 5.198223 4.728677 26 C 9.106648 9.076560 2.508199 10.473415 10.449421 27 C 8.053487 7.460820 2.478564 9.350563 8.835531 28 C 10.293003 10.057129 3.777475 11.649524 11.440031 29 C 9.369782 8.619519 3.758545 10.646592 9.979894 30 C 10.414185 9.856198 4.267153 11.731559 11.230808 31 C 11.753775 11.065043 5.695680 13.054213 12.426723 32 H 2.755100 3.857031 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612840 5.446799 5.718615 34 H 2.909148 4.161199 4.713758 4.189095 5.155992 35 H 4.550845 3.809546 4.075211 5.572534 4.968499 36 H 3.362123 2.986568 5.339830 4.148943 3.837233 37 H 4.552750 4.616871 4.323530 5.521847 5.572833 38 H 3.982395 2.866163 4.858448 5.029615 4.178626 39 H 3.355148 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348083 4.591109 7.109973 3.980726 5.090019 43 H 7.567350 8.279028 2.219691 8.921955 9.548458 44 H 5.483709 4.605622 7.994932 5.958427 5.140001 45 H 9.245806 9.484220 2.740926 10.618045 10.833727 46 H 7.274658 6.488059 2.666037 8.525530 7.850907 47 H 11.234357 11.094294 4.655296 12.600709 12.476574 48 H 9.697080 8.688947 4.628185 10.915312 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711902 8.835110 0.000000 24 C 7.860296 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229729 8.000324 0.000000 26 C 8.956475 3.029917 11.059129 1.403617 9.169631 27 C 7.983294 3.768199 9.669929 1.403621 7.768638 28 C 10.003523 4.411547 12.148268 2.425143 10.004856 29 C 9.139164 4.951282 10.892460 2.426007 8.733126 30 C 10.088719 5.212540 12.075890 2.799650 9.808992 31 C 11.324070 6.617390 13.335236 4.228203 10.894862 32 H 4.797873 4.233764 4.857155 5.688929 5.924620 33 H 3.247276 3.775304 6.101355 4.631378 3.889952 34 H 2.645771 4.497635 5.139724 5.981849 4.132603 35 H 6.304829 4.871553 5.719316 4.864152 6.452136 36 H 5.961848 5.803181 4.322925 6.375288 6.415503 37 H 6.876197 4.697747 5.948901 5.370392 7.496885 38 H 3.671093 5.579705 5.075966 5.536583 3.129196 39 H 4.554383 7.206553 3.375023 7.310003 4.103268 40 H 4.637733 8.530779 2.164090 9.965469 5.932837 41 H 5.519945 9.390089 2.146725 9.746127 5.204041 42 H 1.080769 6.922606 4.803429 8.247876 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443437 44 H 3.135173 8.478643 5.778311 8.578901 1.081216 45 H 9.135443 2.738616 11.322613 2.164558 9.573087 46 H 7.325263 4.029015 8.748694 2.148149 7.001394 47 H 10.886381 5.076619 13.148528 3.409852 10.947177 48 H 9.441492 5.892844 11.027412 3.411071 8.806619 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731902 4.911278 6.825835 6.150535 7.008381 34 H 7.024880 6.428250 8.244712 7.741123 8.563292 35 H 6.187816 4.660840 7.125690 5.841478 6.979796 36 H 7.661146 6.340367 8.715525 7.574404 8.680375 37 H 6.510385 5.573786 7.606911 6.818052 7.743774 38 H 6.874908 5.163934 7.722065 6.239959 7.448553 39 H 8.704088 6.881620 9.575459 7.946372 9.241528 40 H 11.150002 10.190678 12.375509 11.514752 12.545682 41 H 11.133081 9.363961 12.047915 10.426417 11.729346 42 H 9.279400 8.531255 10.408377 9.745068 10.622642 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750883 8.196858 10.477821 9.042859 10.155993 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323255 3.300971 0.000000 34 H 9.926240 2.578027 1.778472 0.000000 35 H 8.219052 3.061663 4.289574 4.727717 0.000000 36 H 9.955285 2.501189 4.743112 4.520030 1.775664 37 H 9.049634 2.483864 4.905994 4.855765 1.774300 38 H 8.613746 4.033237 2.566724 3.473949 3.486974 39 H 10.381277 4.310386 4.507694 4.621276 3.491039 40 H 13.895330 4.521076 6.125988 4.662504 6.452585 41 H 12.859458 5.808582 6.569948 6.159439 5.525958 42 H 11.905813 4.726944 3.641031 2.544233 6.711968 43 H 6.626644 5.172323 4.590775 5.263125 5.934272 44 H 11.147540 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842646 5.943534 7.047770 6.647654 46 H 4.597639 5.563059 4.413121 5.916008 3.817511 47 H 2.673705 8.957233 7.720731 9.090640 8.141807 48 H 2.673388 8.041608 6.637210 8.267288 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133984 4.672333 2.394606 0.000000 40 H 4.961070 6.180686 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731559 2.501090 4.303193 42 H 6.195813 7.016116 4.496698 5.224844 4.234383 43 H 6.849190 5.674889 6.556681 8.261252 9.376086 44 H 7.091687 8.242647 3.647939 4.459924 6.724311 45 H 7.970151 6.712352 7.409598 9.223249 11.207160 46 H 5.513705 4.974406 4.243010 5.854093 9.416321 47 H 9.700430 8.515538 8.757591 10.637849 13.290389 48 H 7.821905 7.237621 6.324895 7.910477 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409186 4.166874 9.274837 0.000000 45 H 11.589708 9.337876 2.281228 10.236704 0.000000 46 H 8.334682 7.935850 4.777593 7.401097 4.298879 47 H 13.105069 11.246647 4.716159 11.429303 2.459447 48 H 10.351904 10.136482 6.332084 8.996030 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699044126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156458957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3332 1579. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001287 -0.000001536 -0.000001259 2 9 0.000000877 -0.000001210 0.000001119 3 9 -0.000000666 0.000000901 0.000002683 4 8 -0.000000542 0.000000717 0.000000658 5 7 0.000000267 -0.000000332 0.000002532 6 7 0.000000018 -0.000000137 -0.000001419 7 7 -0.000000325 0.000000114 0.000002605 8 7 0.000000145 -0.000000679 0.000004136 9 7 -0.000000844 0.000001215 -0.000003379 10 6 -0.000000116 0.000000090 0.000000496 11 6 0.000000167 -0.000000342 -0.000000640 12 6 0.000000506 -0.000000821 0.000001228 13 6 -0.000000218 0.000000209 0.000001226 14 6 -0.000000389 0.000000667 -0.000001235 15 6 0.000000522 -0.000000752 -0.000001335 16 6 0.000000293 -0.000000300 0.000001094 17 6 -0.000000745 0.000001122 0.000001581 18 6 0.000000616 -0.000000567 -0.000001808 19 6 0.000000041 -0.000000178 0.000001818 20 6 -0.000000936 0.000001359 0.000001983 21 6 0.000000561 -0.000000962 0.000003152 22 6 0.000001109 -0.000001731 -0.000001935 23 6 -0.000000573 0.000000606 0.000002321 24 6 0.000000200 -0.000000263 -0.000002218 25 6 0.000000088 0.000000400 0.000003626 26 6 0.000000512 -0.000000768 -0.000002790 27 6 -0.000000383 0.000000512 -0.000001811 28 6 0.000000370 -0.000000318 -0.000003178 29 6 -0.000000654 0.000000980 -0.000002277 30 6 -0.000000331 0.000000474 -0.000002741 31 6 -0.000000484 0.000000920 -0.000003206 32 1 0.000000538 -0.000000732 -0.000000570 33 1 0.000000590 -0.000000847 0.000000876 34 1 0.000000980 -0.000001303 0.000001119 35 1 -0.000000756 0.000001051 -0.000001308 36 1 -0.000000577 0.000000837 -0.000000889 37 1 -0.000000208 0.000000339 -0.000002088 38 1 -0.000000617 0.000000819 0.000001257 39 1 -0.000001195 0.000001625 0.000001323 40 1 0.000000464 -0.000000683 0.000001991 41 1 -0.000001464 0.000002007 0.000002275 42 1 0.000001079 -0.000001527 0.000003057 43 1 0.000001515 -0.000002140 -0.000002214 44 1 -0.000000612 0.000000752 0.000004228 45 1 0.000001090 -0.000001415 -0.000003066 46 1 -0.000000661 0.000000928 -0.000001451 47 1 0.000000589 -0.000000730 -0.000003590 48 1 -0.000001127 0.000001631 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 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= -8.64D-12 DEPred=-1.61D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.61940495D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 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3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00001 -0.00001 -0.93668 D31 1.22115 0.00000 0.00000 -0.00001 -0.00001 1.22114 D32 -3.01193 -0.00000 0.00000 -0.00001 -0.00001 -3.01194 D33 -3.00733 -0.00000 0.00000 -0.00001 -0.00001 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00001 -0.00001 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00001 -0.00001 1.20058 D36 1.16879 -0.00000 0.00000 -0.00001 -0.00001 1.16878 D37 -2.95658 -0.00000 0.00000 -0.00001 -0.00001 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00001 -0.00001 -0.90649 D39 1.23625 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 -0.00000 0.00000 0.00000 0.00000 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98972 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96721 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.777966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632787 2.627174 2 9 0 -3.562663 -1.018512 1.751300 3 9 0 -6.953584 -0.906302 -1.481008 4 8 0 -0.769908 0.275812 -1.203405 5 7 0 -2.139053 1.986197 0.764149 6 7 0 1.556394 -1.068326 0.257607 7 7 0 -1.855462 2.696749 -0.349159 8 7 0 -3.726678 3.486144 0.631588 9 7 0 8.613812 0.927537 -1.746047 10 6 0 -1.497874 -0.216070 -0.101649 11 6 0 -0.873039 -1.582425 0.305176 12 6 0 -1.382071 0.793756 1.068264 13 6 0 -2.971753 -0.418644 -0.466335 14 6 0 -0.802256 -2.536135 -0.888745 15 6 0 0.489376 -1.405798 0.914327 16 6 0 -3.934346 -0.803641 0.467646 17 6 0 -3.417767 -0.208008 -1.772169 18 6 0 2.655993 -0.964095 1.077920 19 6 0 -5.274481 -0.974182 0.158668 20 6 0 -4.752306 -0.367953 -2.134256 21 6 0 -3.261217 2.458866 1.325380 22 6 0 2.411949 -1.233483 2.402318 23 6 0 -5.660314 -0.748650 -1.156152 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836350 3.584687 -0.383243 26 6 0 5.139642 -0.644942 1.221767 27 6 0 3.983056 -0.109424 -0.833028 28 6 0 6.342572 -0.258788 0.652483 29 6 0 5.180599 0.277889 -1.414167 30 6 0 6.368006 0.206162 -0.671383 31 6 0 7.605752 0.603569 -1.263681 32 1 0 -1.530975 -2.008814 1.069282 33 1 0 -0.331597 1.063820 1.198895 34 1 0 -1.765742 0.383476 2.000967 35 1 0 -0.133827 -2.135141 -1.652078 36 1 0 -1.794015 -2.674793 -1.327219 37 1 0 -0.424408 -3.511143 -0.570263 38 1 0 -0.985535 1.225445 -1.277858 39 1 0 -2.686367 0.083517 -2.517737 40 1 0 -5.988707 -1.269881 0.918398 41 1 0 -5.088730 -0.202488 -3.152005 42 1 0 -3.687349 2.035982 2.224070 43 1 0 3.095248 -1.209117 3.239876 44 1 0 -2.900791 4.328134 -1.165651 45 1 0 5.137251 -1.017218 2.241200 46 1 0 3.057627 -0.056161 -1.396367 47 1 0 7.264181 -0.319467 1.222286 48 1 0 5.204281 0.637573 -2.437898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545597 4.266737 6.301771 0.000000 5 N 4.998330 3.468344 6.048718 2.944698 0.000000 6 N 2.562171 5.332761 8.687275 3.058258 4.821101 7 N 5.869745 4.596698 6.344598 2.787311 1.350838 8 N 7.094571 4.644629 5.845474 4.734545 2.188142 9 N 9.345223 12.817374 15.677277 9.421963 11.092608 10 C 3.815762 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593720 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952751 4.110092 6.391085 2.829683 4.997056 15 C 1.749178 4.155663 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638718 19 C 6.554762 2.338538 2.347879 4.869180 4.354464 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884010 3.516310 5.730074 4.167386 1.340765 22 C 1.712524 6.013819 10.143987 5.040180 5.810469 23 C 7.505985 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623872 11.078870 5.079830 6.603966 25 C 7.016544 5.125744 6.190775 3.986415 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753174 27 C 4.966852 8.027644 10.984761 4.782912 6.665044 28 C 6.077124 9.994912 13.481797 7.370040 8.774417 29 C 6.285557 9.388582 12.192013 5.954238 7.825643 30 C 6.759504 10.295019 13.392455 7.158052 8.809048 31 C 8.184049 11.681385 14.639030 8.382286 10.049128 32 H 2.797427 2.360848 6.092964 3.311170 4.052527 33 H 3.241505 3.883433 7.410397 2.565954 2.075255 34 H 3.293374 2.292778 6.379764 3.357273 2.058590 35 H 4.400756 4.958504 6.931695 2.533496 5.181169 36 H 4.822405 3.917737 5.456406 3.125732 5.120322 37 H 3.893469 4.631577 7.088356 3.855031 5.911126 38 H 5.145116 4.566479 6.340601 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331794 3.832821 40 H 6.972949 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369096 42 H 5.780828 3.093379 5.749168 4.832933 2.128630 43 H 2.449391 6.824952 11.106641 6.073482 6.613408 44 H 7.958218 6.126443 6.627511 4.578580 3.128744 45 H 4.435290 8.713697 12.651302 6.959293 8.009169 46 H 4.893373 7.393387 10.047599 3.846747 5.987031 47 H 6.780743 10.862278 14.484372 8.413377 9.692615 48 H 7.109461 9.856536 12.292797 6.111119 8.123819 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985263 2.255318 0.000000 9 N 7.602976 10.709206 12.825260 0.000000 10 C 3.191231 2.945106 4.383103 10.308156 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571987 2.419622 3.596779 10.385370 1.549793 13 C 4.631446 3.311422 4.125859 11.733507 1.531781 14 C 3.005298 5.365023 6.865238 10.069475 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297936 12.858992 2.570162 17 C 5.440810 3.592126 4.418170 12.085074 2.544934 18 C 1.375826 5.982605 7.793736 6.859203 4.382412 19 C 6.832240 5.042154 4.744876 14.146701 3.860733 20 C 6.783157 4.579376 4.853439 13.434363 3.840038 21 C 6.065525 2.199277 1.324123 12.361025 3.507289 22 C 2.314959 6.420915 7.943117 7.768014 4.753072 23 C 7.360827 5.196048 4.986827 14.384306 4.326838 24 C 2.448988 6.709399 8.678433 5.391740 5.484827 25 C 6.430973 1.323532 1.353616 11.833169 4.039378 26 C 3.734773 7.909879 9.799277 4.832232 6.781739 27 C 2.828014 6.495924 8.632103 4.832473 5.530541 28 C 4.870194 8.771901 10.743126 3.509821 7.876747 29 C 4.212124 7.516068 9.685949 3.509863 6.824127 30 C 5.063493 8.598388 10.693861 2.592089 7.897781 31 C 6.457885 9.733053 11.845896 1.163537 9.214018 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999429 2.717553 4.209046 9.418683 2.165580 34 H 4.022887 3.298845 3.917527 11.048586 2.202772 35 H 2.764388 5.292333 7.051422 9.268766 2.819093 36 H 4.039511 5.460206 6.747537 11.021572 2.763158 37 H 3.252122 6.374537 7.830163 10.137739 3.497060 38 H 3.752391 1.945249 4.033685 9.615373 1.929747 39 H 5.199066 3.496014 4.751670 11.357901 2.709197 40 H 7.576663 5.867247 5.274354 15.005382 4.724256 41 H 7.518830 5.168708 5.456809 13.820757 4.711592 42 H 6.403166 3.227062 2.154185 12.973397 3.908261 43 H 3.358842 7.255790 8.682587 7.738169 5.766169 44 H 7.142404 2.102567 2.149676 12.020274 4.873404 45 H 4.093873 8.330759 10.071760 5.636194 7.082067 46 H 2.452307 5.728316 7.917533 5.653417 4.738613 47 H 5.836971 9.733185 11.646055 3.491064 8.862117 48 H 4.845918 7.644802 9.863981 3.491080 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162990 3.070265 1.395395 3.827704 4.486807 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404100 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829182 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522072 24 C 4.924541 5.527759 6.982614 5.318030 3.578032 25 C 5.570239 3.465703 4.006482 6.469740 6.135885 26 C 6.153971 6.680282 8.288284 6.583087 4.722118 27 C 5.200663 5.763266 6.971331 5.365747 4.115779 28 C 7.344228 7.807102 9.382642 7.655735 5.970269 29 C 6.562274 7.035426 8.236771 6.632447 5.501297 30 C 7.522330 7.964630 9.362881 7.679851 6.298507 31 C 8.895492 9.287362 10.656655 8.982924 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161762 5.049966 3.426967 5.636350 6.479510 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711542 6.238399 5.568330 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798539 7.183224 6.978361 45 H 6.339656 6.867093 8.570005 6.883416 4.849158 46 H 4.546962 5.148562 6.111447 4.615913 3.709008 47 H 8.285560 8.718983 10.374760 8.627716 6.868256 48 H 7.027565 7.463082 8.476449 6.967840 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439878 4.090420 6.840415 4.147320 4.709919 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232394 9.085558 25 C 4.602938 4.080649 7.279578 5.198215 4.728668 26 C 9.106654 9.076553 2.508200 10.473421 10.449415 27 C 8.053505 7.460823 2.478564 9.350575 8.835530 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369800 8.619522 3.758545 10.646605 9.979892 30 C 10.414200 9.856197 4.267154 11.731569 11.230804 31 C 11.753791 11.065043 5.695681 13.054224 12.426719 32 H 2.755105 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468692 3.612861 5.446800 5.718614 34 H 2.909152 4.161201 4.713778 4.189099 5.155995 35 H 4.550832 3.809531 4.075211 5.572518 4.968480 36 H 3.362108 2.986567 5.339827 4.148926 3.837227 37 H 4.552745 4.616869 4.323521 5.521841 5.572829 38 H 3.982394 2.866161 4.858446 5.029615 4.178624 39 H 3.355147 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591088 7.110000 3.980698 5.089994 43 H 7.567355 8.279020 2.219692 8.921962 9.548454 44 H 5.483704 4.605617 7.994945 5.958421 5.139994 45 H 9.245809 9.484212 2.740927 10.618049 10.833721 46 H 7.274679 6.488067 2.666037 8.525545 7.850908 47 H 11.234363 11.094287 4.655296 12.600714 12.476566 48 H 9.697102 8.688953 4.628185 10.915327 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711881 8.835112 0.000000 24 C 7.860338 2.536345 9.745383 0.000000 25 C 2.089828 7.649755 5.229720 8.000358 0.000000 26 C 8.956495 3.029916 11.059128 1.403617 9.169639 27 C 7.983379 3.768202 9.669933 1.403621 7.768723 28 C 10.003560 4.411548 12.148268 2.425144 10.004881 29 C 9.139259 4.951285 10.892463 2.426007 8.733223 30 C 10.088790 5.212543 12.075892 2.799651 9.809059 31 C 11.324150 6.617394 13.335238 4.228204 10.894940 32 H 4.797863 4.233765 4.857161 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631417 3.889951 34 H 2.645771 4.497637 5.139728 5.981881 4.132604 35 H 6.304818 4.871559 5.719297 4.864144 6.452132 36 H 5.961830 5.803184 4.322911 6.375280 6.415501 37 H 6.876187 4.697753 5.948895 5.370371 7.496882 38 H 3.671091 5.579688 5.075965 5.536592 3.129198 39 H 4.554370 7.206542 3.375023 7.309995 4.103261 40 H 4.637714 8.530789 2.164090 9.965480 5.932829 41 H 5.519926 9.390082 2.146725 9.746119 5.204032 42 H 1.080769 6.922615 4.803402 8.247922 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778304 8.578933 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573064 46 H 7.325371 4.029019 8.748700 2.148149 7.001511 47 H 10.886403 5.076619 13.148527 3.409852 10.947186 48 H 9.441612 5.892848 11.027416 3.411071 8.806749 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731915 4.911358 6.825862 6.150616 7.008437 34 H 7.024894 6.428309 8.244736 7.741185 8.563338 35 H 6.187824 4.660805 7.125690 5.841442 6.979778 36 H 7.661151 6.340338 8.715524 7.574373 8.680358 37 H 6.510387 5.573730 7.606901 6.817993 7.743737 38 H 6.874902 5.163975 7.722067 6.240004 7.448578 39 H 8.704077 6.881618 9.575448 7.946370 9.241522 40 H 11.150011 10.190693 12.375520 11.514767 12.545696 41 H 11.133071 9.363953 12.047904 10.426407 11.729335 42 H 9.279425 8.531337 10.408418 9.745161 10.622714 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750888 8.196945 10.477844 9.042959 10.156060 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323317 3.300967 0.000000 34 H 9.926292 2.578024 1.778471 0.000000 35 H 8.219031 3.061663 4.289582 4.727719 0.000000 36 H 9.955265 2.501187 4.743116 4.520026 1.775663 37 H 9.049593 2.483866 4.905998 4.855766 1.774300 38 H 8.613776 4.033237 2.566722 3.473950 3.486974 39 H 10.381272 4.310392 4.507692 4.621278 3.491026 40 H 13.895345 4.521080 6.125989 4.662508 6.452569 41 H 12.859447 5.808589 6.569946 6.159442 5.525938 42 H 11.905895 4.726929 3.641037 2.544233 6.711952 43 H 6.626650 5.172324 4.590764 5.263124 5.934279 44 H 11.147620 6.857713 4.779914 5.184219 7.047455 45 H 4.583081 6.842653 5.943519 7.047764 6.647679 46 H 4.597639 5.563052 4.413228 5.916084 3.817451 47 H 2.673705 8.957236 7.720743 9.090654 8.141817 48 H 2.673388 8.041601 6.637311 8.267364 6.066371 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133991 4.672332 2.394604 0.000000 40 H 4.961050 6.180679 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731557 2.501089 4.303193 42 H 6.195786 7.016101 4.496695 5.224827 4.234355 43 H 6.849194 5.674897 6.556661 8.261240 9.376097 44 H 7.091688 8.242646 3.647941 4.459920 6.724304 45 H 7.970171 6.712379 7.409576 9.223237 11.207167 46 H 5.513660 4.974325 4.243079 5.854096 9.416338 47 H 9.700436 8.515540 8.757585 10.637837 13.290399 48 H 7.821862 7.237544 6.324959 7.910479 11.840021 41 42 43 44 45 41 H 0.000000 42 H 5.989724 0.000000 43 H 10.432974 7.587236 0.000000 44 H 5.409178 4.166875 9.274821 0.000000 45 H 11.589700 9.337874 2.281218 10.236676 0.000000 46 H 8.334675 7.935951 4.777601 7.401217 4.298879 47 H 13.105057 11.246676 4.716158 11.429308 2.459445 48 H 10.351895 10.136595 6.332093 8.996168 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696239319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153653506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2250 2165. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001232 -0.000001944 -0.000001567 2 9 0.000000809 -0.000001199 0.000000929 3 9 -0.000000678 0.000000864 0.000002705 4 8 -0.000000580 0.000000831 0.000000477 5 7 0.000000446 -0.000000766 0.000002119 6 7 0.000000279 -0.000000204 -0.000001390 7 7 -0.000000043 0.000000279 0.000002750 8 7 0.000000395 -0.000000234 0.000003993 9 7 -0.000000790 0.000001248 -0.000003423 10 6 0.000000064 -0.000000032 0.000000683 11 6 0.000000167 -0.000000082 -0.000000551 12 6 0.000000485 -0.000000634 0.000001163 13 6 -0.000000194 0.000000314 0.000001070 14 6 -0.000000362 0.000000445 -0.000001303 15 6 0.000000383 -0.000000462 -0.000000907 16 6 0.000000178 -0.000000442 0.000001611 17 6 -0.000000909 0.000001103 0.000001399 18 6 0.000000411 -0.000000819 -0.000001899 19 6 0.000000162 -0.000000176 0.000001911 20 6 -0.000001036 0.000001313 0.000002049 21 6 0.000000655 -0.000000881 0.000003200 22 6 0.000001205 -0.000001404 -0.000001891 23 6 -0.000000484 0.000000770 0.000002034 24 6 0.000000303 -0.000000328 -0.000002175 25 6 -0.000000524 -0.000000014 0.000003816 26 6 0.000000671 -0.000000757 -0.000002829 27 6 -0.000000375 0.000000649 -0.000002014 28 6 0.000000270 -0.000000433 -0.000003050 29 6 -0.000000655 0.000000967 -0.000002160 30 6 -0.000000293 0.000000519 -0.000002901 31 6 -0.000000701 0.000000883 -0.000003076 32 1 0.000000525 -0.000000739 -0.000000583 33 1 0.000000529 -0.000000764 0.000000890 34 1 0.000000905 -0.000001405 0.000001100 35 1 -0.000000726 0.000001092 -0.000001320 36 1 -0.000000591 0.000000841 -0.000000895 37 1 -0.000000229 0.000000373 -0.000002076 38 1 -0.000000582 0.000000810 0.000001340 39 1 -0.000001144 0.000001599 0.000001364 40 1 0.000000443 -0.000000687 0.000002009 41 1 -0.000001467 0.000001998 0.000002290 42 1 0.000000975 -0.000001514 0.000003147 43 1 0.000001572 -0.000002083 -0.000002224 44 1 -0.000000554 0.000000683 0.000004248 45 1 0.000001051 -0.000001450 -0.000003033 46 1 -0.000000629 0.000000949 -0.000001432 47 1 0.000000583 -0.000000744 -0.000003594 48 1 -0.000001150 0.000001667 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001466 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 0.000000048 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= 2.50D-11 DEPred=-1.78D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.51464790D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00514 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 0.00000 0.00001 0.00001 1.06836 D12 3.13618 0.00000 0.00000 0.00001 0.00001 3.13619 D13 1.94723 0.00000 0.00000 0.00002 0.00002 1.94725 D14 -2.25599 0.00000 0.00000 0.00002 0.00002 -2.25597 D15 -0.18816 0.00000 0.00000 0.00002 0.00002 -0.18814 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99385 -0.00000 0.00000 -0.00001 -0.00001 -2.99386 D19 0.15642 0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00001 0.00001 -3.12778 D24 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 -0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16879 D37 -2.95659 0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23625 D40 -0.84484 0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98972 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96721 D47 1.20571 0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00001 0.00001 1.11578 D55 -0.98279 0.00000 0.00000 0.00001 0.00001 -0.98279 D56 -3.07506 0.00000 0.00000 0.00001 0.00001 -3.07505 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03875 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00001 0.00001 -3.12177 D61 1.06284 0.00000 0.00000 0.00001 0.00001 1.06285 D62 -1.02943 0.00000 0.00000 0.00001 0.00001 -1.02942 D63 1.87910 0.00000 0.00000 0.00003 0.00003 1.87914 D64 -1.25140 0.00000 0.00000 0.00003 0.00003 -1.25138 D65 -2.23770 0.00000 0.00000 0.00003 0.00003 -2.23766 D66 0.91498 0.00000 0.00000 0.00003 0.00003 0.91501 D67 -0.15535 0.00000 0.00000 0.00003 0.00003 -0.15532 D68 2.99732 0.00000 0.00000 0.00003 0.00003 2.99735 D69 -0.00737 -0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01977 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00004 0.00004 -2.96781 D90 0.17578 0.00000 0.00000 0.00004 0.00004 0.17582 D91 0.18829 0.00000 0.00000 0.00004 0.00004 0.18833 D92 -2.95127 0.00000 0.00000 0.00005 0.00005 -2.95122 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.295189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632842 2.627166 2 9 0 -3.562652 -1.018487 1.751315 3 9 0 -6.953603 -0.906286 -1.480962 4 8 0 -0.769912 0.275772 -1.203435 5 7 0 -2.139018 1.986197 0.764109 6 7 0 1.556384 -1.068336 0.257607 7 7 0 -1.855433 2.696728 -0.349214 8 7 0 -3.726614 3.486176 0.631556 9 7 0 8.613785 0.927632 -1.746007 10 6 0 -1.497872 -0.216089 -0.101665 11 6 0 -0.873047 -1.582443 0.305174 12 6 0 -1.382048 0.793752 1.068234 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536167 -0.888737 15 6 0 0.489369 -1.405821 0.914326 16 6 0 -3.934345 -0.803629 0.467663 17 6 0 -3.417781 -0.208032 -1.772166 18 6 0 2.655985 -0.964116 1.077920 19 6 0 -5.274484 -0.974160 0.158700 20 6 0 -4.752326 -0.367969 -2.134239 21 6 0 -3.261161 2.458899 1.325356 22 6 0 2.411945 -1.233528 2.402313 23 6 0 -5.660328 -0.748642 -1.156120 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836305 3.584684 -0.383294 26 6 0 5.139639 -0.644996 1.221756 27 6 0 3.983033 -0.109352 -0.832997 28 6 0 6.342565 -0.258817 0.652481 29 6 0 5.180573 0.277985 -1.414127 30 6 0 6.367987 0.206208 -0.671359 31 6 0 7.605728 0.603642 -1.263648 32 1 0 -1.530986 -2.008820 1.069284 33 1 0 -0.331570 1.063805 1.198855 34 1 0 -1.765719 0.383487 2.000945 35 1 0 -0.133833 -2.135187 -1.652072 36 1 0 -1.794028 -2.674818 -1.327214 37 1 0 -0.424433 -3.511175 -0.570244 38 1 0 -0.985530 1.225406 -1.277896 39 1 0 -2.686385 0.083475 -2.517745 40 1 0 -5.988707 -1.269842 0.918440 41 1 0 -5.088758 -0.202514 -3.151987 42 1 0 -3.687284 2.036039 2.224060 43 1 0 3.095248 -1.209169 3.239870 44 1 0 -2.900745 4.328119 -1.165714 45 1 0 5.137255 -1.017332 2.241166 46 1 0 3.057598 -0.056050 -1.396323 47 1 0 7.264180 -0.319536 1.222269 48 1 0 5.204246 0.637728 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545623 4.266738 6.301771 0.000000 5 N 4.998362 3.468348 6.048721 2.944696 0.000000 6 N 2.562171 5.332746 8.687276 3.058256 4.821070 7 N 5.869780 4.596699 6.344596 2.787306 1.350838 8 N 7.094600 4.644646 5.845503 4.734551 2.188142 9 N 9.345220 12.817342 15.677278 9.421946 11.092521 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358518 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110101 6.391098 2.829679 4.997057 15 C 1.749178 4.155653 7.834843 2.983028 4.293807 16 C 5.235030 1.353545 3.594940 3.737821 3.330797 17 C 6.233277 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255227 9.944617 4.298683 5.638696 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394411 4.115340 2.358427 4.140099 4.557619 21 C 5.884037 3.516327 5.730097 4.167391 1.340764 22 C 1.712524 6.013805 10.143984 5.040201 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603923 25 C 7.016577 5.125751 6.190785 3.986415 2.087559 26 C 4.702746 8.726385 12.394331 6.453848 7.753158 27 C 4.966850 8.027612 10.984761 4.782890 6.664952 28 C 6.077122 9.994892 13.481798 7.370044 8.774384 29 C 6.285554 9.388548 12.192013 5.954214 7.825543 30 C 6.759501 10.294990 13.392455 7.158041 8.808977 31 C 8.184046 11.681354 14.639031 8.382272 10.049047 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241543 3.883432 7.410397 2.565957 2.075254 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958513 6.931719 2.533495 5.181169 36 H 4.822394 3.917755 5.456423 3.125719 5.120324 37 H 3.893443 4.631581 7.088364 3.855030 5.911125 38 H 5.145146 4.566480 6.340602 0.976647 2.465588 39 H 6.427002 4.495224 4.501521 2.331792 3.832822 40 H 6.972939 2.577324 2.611575 5.841840 5.044374 41 H 8.347117 5.199729 2.601012 4.762147 5.369099 42 H 5.780849 3.093405 5.749200 4.832941 2.128631 43 H 2.449393 6.824938 11.106637 6.073506 6.613418 44 H 7.958253 6.126449 6.627521 4.578578 3.128744 45 H 4.435289 8.713687 12.651300 6.959312 8.009185 46 H 4.893371 7.393350 10.047597 3.846706 5.986908 47 H 6.780742 10.862261 14.484374 8.413386 9.692598 48 H 7.109459 9.856498 12.292798 6.111083 8.123692 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985234 2.255318 0.000000 9 N 7.602977 10.709120 12.825147 0.000000 10 C 3.191220 2.945103 4.383112 10.308131 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556550 12 C 3.571957 2.419622 3.596780 10.385305 1.549793 13 C 4.631441 3.311420 4.125877 11.733492 1.531781 14 C 3.005309 5.365018 6.865253 10.069504 2.546783 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152308 4.297957 12.858972 2.570163 17 C 5.440811 3.592124 4.418193 12.085073 2.544934 18 C 1.375826 5.982590 7.793710 6.859202 4.382407 19 C 6.832234 5.042153 4.744901 14.146687 3.860733 20 C 6.783161 4.579374 4.853466 13.434367 3.840038 21 C 6.065494 2.199277 1.324123 12.360922 3.507298 22 C 2.314959 6.420929 7.943116 7.768010 4.753079 23 C 7.360827 5.196046 4.986854 14.384303 4.326838 24 C 2.448989 6.709362 8.678382 5.391739 5.484815 25 C 6.430946 1.323532 1.353616 11.833067 4.039380 26 C 3.734770 7.909873 9.799253 4.832232 6.781737 27 C 2.828019 6.495830 8.631999 4.832472 5.530512 28 C 4.870192 8.771876 10.743081 3.509821 7.876739 29 C 4.212127 7.515965 9.685829 3.509862 6.824096 30 C 5.063493 8.598320 10.693772 2.592089 7.897761 31 C 6.457886 9.732973 11.845792 1.163537 9.213995 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999390 2.717556 4.209042 9.418605 2.165580 34 H 4.022858 3.298845 3.917526 11.048522 2.202771 35 H 2.764396 5.292329 7.051436 9.268792 2.819096 36 H 4.039519 5.460198 6.747556 11.021598 2.763156 37 H 3.252144 6.374533 7.830175 10.137791 3.497060 38 H 3.752380 1.945242 4.033687 9.615334 1.929747 39 H 5.199071 3.496011 4.751689 11.357905 2.709196 40 H 7.576655 5.867246 5.274378 15.005363 4.724257 41 H 7.518836 5.168707 5.456836 13.820770 4.711593 42 H 6.403135 3.227062 2.154185 12.973292 3.908274 43 H 3.358842 7.255811 8.682590 7.738161 5.766178 44 H 7.142378 2.102566 2.149676 12.020168 4.873405 45 H 4.093866 8.330786 10.071773 5.636195 7.082073 46 H 2.452316 5.728184 7.917399 5.653416 4.738572 47 H 5.836969 9.733178 11.646027 3.491064 8.862114 48 H 4.845924 7.644664 9.863828 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404079 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851566 5.829177 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401064 22 C 3.912915 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527722 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006489 6.469744 6.135883 26 C 6.153967 6.680267 8.288282 6.583083 4.722116 27 C 5.200667 5.763191 6.971314 5.365786 4.115781 28 C 7.344226 7.807074 9.382638 7.655739 5.970267 29 C 6.562279 7.035349 8.236753 6.632488 5.501299 30 C 7.522331 7.964575 9.362869 7.679874 6.298507 31 C 8.895493 9.287300 10.656641 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786088 3.728877 39 H 3.745978 3.881370 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636364 6.479504 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419487 4.448450 4.798544 7.183225 6.978360 45 H 6.339648 6.867104 8.570009 6.883393 4.849152 46 H 4.546970 5.148463 6.111423 4.615973 3.709014 47 H 8.285557 8.718968 10.374759 8.627712 6.868254 48 H 7.027572 7.462986 8.476426 6.967895 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090439 6.840386 4.147343 4.709941 22 C 6.648540 7.243179 1.373374 8.011384 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709736 1.467738 9.232385 9.085563 25 C 4.602945 4.080658 7.279559 5.198224 4.728679 26 C 9.106646 9.076560 2.508199 10.473414 10.449421 27 C 8.053484 7.460819 2.478564 9.350561 8.835531 28 C 10.293000 10.057129 3.777475 11.649523 11.440032 29 C 9.369778 8.619518 3.758545 10.646590 9.979894 30 C 10.414182 9.856198 4.267153 11.731556 11.230808 31 C 11.753771 11.065043 5.695680 13.054211 12.426724 32 H 2.755099 3.857029 4.315346 3.989169 4.830319 33 H 4.123340 4.468695 3.612835 5.446799 5.718616 34 H 2.909147 4.161198 4.713754 4.189094 5.155992 35 H 4.550847 3.809549 4.075211 5.572537 4.968503 36 H 3.362126 2.986569 5.339831 4.148946 3.837234 37 H 4.552751 4.616872 4.323532 5.521848 5.572834 38 H 3.982395 2.866163 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524352 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857381 3.404493 1.084607 42 H 3.348087 4.591112 7.109968 3.980730 5.090023 43 H 7.567349 8.279029 2.219691 8.921953 9.548459 44 H 5.483710 4.605624 7.994929 5.958428 5.140002 45 H 9.245805 9.484221 2.740925 10.618043 10.833727 46 H 7.274654 6.488058 2.666037 8.525528 7.850906 47 H 11.234355 11.094295 4.655296 12.600707 12.476574 48 H 9.697076 8.688946 4.628185 10.915310 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711905 8.835110 0.000000 24 C 7.860287 2.536344 9.745382 0.000000 25 C 2.089828 7.649765 5.229730 8.000316 0.000000 26 C 8.956469 3.029917 11.059128 1.403617 9.169627 27 C 7.983279 3.768198 9.669928 1.403621 7.768623 28 C 10.003515 4.411547 12.148268 2.425143 10.004848 29 C 9.139148 4.951281 10.892459 2.426007 8.733109 30 C 10.088706 5.212540 12.075889 2.799650 9.808979 31 C 11.324055 6.617390 13.335235 4.228202 10.894847 32 H 4.797874 4.233764 4.857154 5.688929 5.924621 33 H 3.247275 3.775305 6.101355 4.631370 3.889952 34 H 2.645771 4.497634 5.139724 5.981843 4.132603 35 H 6.304830 4.871552 5.719320 4.864153 6.452137 36 H 5.961850 5.803181 4.322927 6.375290 6.415504 37 H 6.876199 4.697746 5.948902 5.370397 7.496885 38 H 3.671093 5.579708 5.075966 5.536580 3.129196 39 H 4.554386 7.206555 3.375023 7.310003 4.103269 40 H 4.637736 8.530777 2.164090 9.965467 5.932838 41 H 5.519948 9.390090 2.146725 9.746128 5.204043 42 H 1.080769 6.922604 4.803433 8.247867 3.149724 43 H 7.584459 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478644 5.778312 8.578894 1.081216 45 H 9.135441 2.738617 11.322612 2.164558 9.573087 46 H 7.325246 4.029015 8.748693 2.148149 7.001376 47 H 10.886374 5.076619 13.148528 3.409852 10.947172 48 H 9.441473 5.892844 11.027411 3.411071 8.806597 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731898 4.911264 6.825829 6.150521 7.008369 34 H 7.024875 6.428239 8.244706 7.741112 8.563282 35 H 6.187816 4.660846 7.125690 5.841484 6.979800 36 H 7.661146 6.340371 8.715527 7.574408 8.680378 37 H 6.510387 5.573795 7.606915 6.818062 7.743781 38 H 6.874908 5.163926 7.722063 6.239951 7.448548 39 H 8.704090 6.881620 9.575460 7.946372 9.241529 40 H 11.150000 10.190675 12.375507 11.514749 12.545679 41 H 11.133082 9.363962 12.047916 10.426418 11.729347 42 H 9.279393 8.531241 10.408367 9.745053 10.622628 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750879 8.196844 10.477814 9.042842 10.155980 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323243 3.300971 0.000000 34 H 9.926230 2.578028 1.778472 0.000000 35 H 8.219056 3.061663 4.289572 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049642 2.483864 4.905993 4.855765 1.774300 38 H 8.613740 4.033237 2.566724 3.473949 3.486974 39 H 10.381278 4.310385 4.507694 4.621275 3.491041 40 H 13.895327 4.521075 6.125988 4.662504 6.452588 41 H 12.859459 5.808581 6.569948 6.159439 5.525961 42 H 11.905797 4.726946 3.641031 2.544233 6.711970 43 H 6.626643 5.172323 4.590777 5.263125 5.934270 44 H 11.147524 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943534 7.047769 6.647651 46 H 4.597639 5.563060 4.413104 5.915996 3.817520 47 H 2.673705 8.957233 7.720725 9.090635 8.141807 48 H 2.673388 8.041609 6.637193 8.267275 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394606 0.000000 40 H 4.961073 6.180687 6.006824 4.954206 0.000000 41 H 4.505255 6.274437 4.731559 2.501090 4.303193 42 H 6.195817 7.016118 4.496699 5.224846 4.234387 43 H 6.849190 5.674888 6.556685 8.261254 9.376083 44 H 7.091687 8.242647 3.647939 4.459926 6.724311 45 H 7.970149 6.712351 7.409600 9.223250 11.207158 46 H 5.513711 4.974418 4.242999 5.854092 9.416319 47 H 9.700431 8.515541 8.757591 10.637850 13.290387 48 H 7.821911 7.237633 6.324884 7.910476 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409188 4.166874 9.274839 0.000000 45 H 11.589709 9.337873 2.281229 10.236704 0.000000 46 H 8.334682 7.935834 4.777592 7.401079 4.298879 47 H 13.105071 11.246639 4.716159 11.429298 2.459447 48 H 10.351906 10.136463 6.332083 8.996008 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700165910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157580828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000001 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001290 -0.000001508 -0.000001216 2 9 0.000000882 -0.000001218 0.000001142 3 9 -0.000000666 0.000000905 0.000002678 4 8 -0.000000527 0.000000701 0.000000677 5 7 0.000000244 -0.000000282 0.000002564 6 7 -0.000000004 -0.000000122 -0.000001413 7 7 -0.000000348 0.000000115 0.000002601 8 7 0.000000123 -0.000000723 0.000004163 9 7 -0.000000857 0.000001209 -0.000003373 10 6 -0.000000147 0.000000119 0.000000484 11 6 0.000000183 -0.000000396 -0.000000670 12 6 0.000000521 -0.000000845 0.000001242 13 6 -0.000000206 0.000000197 0.000001232 14 6 -0.000000400 0.000000695 -0.000001216 15 6 0.000000527 -0.000000772 -0.000001375 16 6 0.000000302 -0.000000280 0.000001055 17 6 -0.000000723 0.000001127 0.000001585 18 6 0.000000675 -0.000000560 -0.000001803 19 6 0.000000008 -0.000000179 0.000001793 20 6 -0.000000933 0.000001364 0.000001979 21 6 0.000000535 -0.000000981 0.000003156 22 6 0.000001085 -0.000001741 -0.000001954 23 6 -0.000000568 0.000000584 0.000002365 24 6 0.000000177 -0.000000258 -0.000002225 25 6 0.000000158 0.000000430 0.000003584 26 6 0.000000479 -0.000000767 -0.000002786 27 6 -0.000000386 0.000000490 -0.000001777 28 6 0.000000374 -0.000000317 -0.000003167 29 6 -0.000000688 0.000000984 -0.000002298 30 6 -0.000000337 0.000000470 -0.000002725 31 6 -0.000000421 0.000000934 -0.000003234 32 1 0.000000542 -0.000000732 -0.000000567 33 1 0.000000594 -0.000000857 0.000000875 34 1 0.000000987 -0.000001290 0.000001118 35 1 -0.000000758 0.000001049 -0.000001309 36 1 -0.000000574 0.000000837 -0.000000887 37 1 -0.000000207 0.000000338 -0.000002092 38 1 -0.000000628 0.000000820 0.000001250 39 1 -0.000001204 0.000001627 0.000001320 40 1 0.000000470 -0.000000683 0.000001992 41 1 -0.000001463 0.000002010 0.000002272 42 1 0.000001090 -0.000001527 0.000003045 43 1 0.000001508 -0.000002146 -0.000002213 44 1 -0.000000624 0.000000766 0.000004224 45 1 0.000001100 -0.000001412 -0.000003073 46 1 -0.000000658 0.000000929 -0.000001456 47 1 0.000000597 -0.000000732 -0.000003583 48 1 -0.000001125 0.000001629 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 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= -1.14D-11 DEPred=-2.30D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.53296786D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000057 0.000004 NO Predicted change in Energy=-2.814345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632778 2.627176 2 9 0 -3.562665 -1.018516 1.751298 3 9 0 -6.953581 -0.906306 -1.481015 4 8 0 -0.769907 0.275818 -1.203401 5 7 0 -2.139058 1.986197 0.764154 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855466 2.696752 -0.349152 8 7 0 -3.726688 3.486139 0.631591 9 7 0 8.613816 0.927523 -1.746053 10 6 0 -1.497875 -0.216068 -0.101647 11 6 0 -0.873038 -1.582422 0.305177 12 6 0 -1.382075 0.793758 1.068268 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802254 -2.536131 -0.888745 15 6 0 0.489377 -1.405794 0.914328 16 6 0 -3.934346 -0.803643 0.467644 17 6 0 -3.417765 -0.208005 -1.772169 18 6 0 2.655994 -0.964091 1.077921 19 6 0 -5.274481 -0.974186 0.158664 20 6 0 -4.752304 -0.367952 -2.134259 21 6 0 -3.261226 2.458861 1.325383 22 6 0 2.411949 -1.233476 2.402318 23 6 0 -5.660312 -0.748652 -1.156157 24 6 0 3.943147 -0.572106 0.491541 25 6 0 -2.836357 3.584688 -0.383237 26 6 0 5.139644 -0.644938 1.221768 27 6 0 3.983059 -0.109431 -0.833031 28 6 0 6.342574 -0.258788 0.652482 29 6 0 5.180602 0.277879 -1.414172 30 6 0 6.368009 0.206155 -0.671386 31 6 0 7.605755 0.603558 -1.263686 32 1 0 -1.530973 -2.008813 1.069282 33 1 0 -0.331601 1.063823 1.198900 34 1 0 -1.765746 0.383476 2.000970 35 1 0 -0.133827 -2.135135 -1.652079 36 1 0 -1.794013 -2.674790 -1.327219 37 1 0 -0.424403 -3.511138 -0.570265 38 1 0 -0.985536 1.225450 -1.277853 39 1 0 -2.686364 0.083522 -2.517736 40 1 0 -5.988707 -1.269888 0.918393 41 1 0 -5.088727 -0.202485 -3.152007 42 1 0 -3.687358 2.035974 2.224070 43 1 0 3.095249 -1.209108 3.239877 44 1 0 -2.900798 4.328135 -1.165644 45 1 0 5.137252 -1.017208 2.241202 46 1 0 3.057630 -0.056170 -1.396371 47 1 0 7.264183 -0.319464 1.222286 48 1 0 5.204285 0.637558 -2.437905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454902 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545594 4.266736 6.301771 0.000000 5 N 4.998326 3.468344 6.048718 2.944698 0.000000 6 N 2.562171 5.332763 8.687275 3.058258 4.821106 7 N 5.869740 4.596698 6.344598 2.787311 1.350838 8 N 7.094568 4.644627 5.845470 4.734544 2.188142 9 N 9.345223 12.817379 15.677277 9.421966 11.092621 10 C 3.815760 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105374 6.373431 2.395725 3.814251 12 C 3.593717 2.916477 6.358518 2.409044 1.444792 13 C 4.998393 2.372113 4.137916 2.423565 2.826790 14 C 3.952753 4.110091 6.391083 2.829684 4.997056 15 C 1.749179 4.155664 7.834844 2.983017 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255247 9.944618 4.298675 5.638722 19 C 6.554763 2.338538 2.347879 4.869180 4.354464 20 C 7.394406 4.115340 2.358427 4.140099 4.557616 21 C 5.884007 3.516308 5.730071 4.167385 1.340765 22 C 1.712524 6.013821 10.143988 5.040178 5.810469 23 C 7.505985 3.595308 1.342733 4.996782 4.854505 24 C 3.975730 7.623876 11.078870 5.079831 6.603973 25 C 7.016540 5.125743 6.190773 3.986415 2.087559 26 C 4.702747 8.726405 12.394331 6.453838 7.753179 27 C 4.966852 8.027648 10.984762 4.782915 6.665056 28 C 6.077124 9.994916 13.481797 7.370040 8.774424 29 C 6.285557 9.388586 12.192013 5.954241 7.825656 30 C 6.759504 10.295023 13.392455 7.158054 8.809059 31 C 8.184049 11.681389 14.639030 8.382289 10.049140 32 H 2.797427 2.360848 6.092965 3.311170 4.052527 33 H 3.241500 3.883433 7.410397 2.565953 2.075255 34 H 3.293371 2.292779 6.379764 3.357273 2.058590 35 H 4.400758 4.958502 6.931691 2.533496 5.181169 36 H 4.822407 3.917734 5.456403 3.125734 5.120322 37 H 3.893473 4.631577 7.088355 3.855031 5.911126 38 H 5.145111 4.566479 6.340601 0.976647 2.465592 39 H 6.426988 4.495224 4.501521 2.331794 3.832821 40 H 6.972950 2.577324 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369096 42 H 5.780825 3.093376 5.749164 4.832932 2.128630 43 H 2.449391 6.824955 11.106642 6.073479 6.613407 44 H 7.958214 6.126443 6.627510 4.578580 3.128744 45 H 4.435290 8.713699 12.651302 6.959291 8.009170 46 H 4.893373 7.393391 10.047599 3.846751 5.987045 47 H 6.780743 10.862281 14.484372 8.413377 9.692621 48 H 7.109462 9.856541 12.292797 6.111123 8.123835 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985268 2.255318 0.000000 9 N 7.602976 10.709219 12.825277 0.000000 10 C 3.191233 2.945106 4.383102 10.308160 0.000000 11 C 2.483687 4.438992 5.825820 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385380 1.549793 13 C 4.631447 3.311422 4.125857 11.733509 1.531780 14 C 3.005296 5.365024 6.865236 10.069471 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152309 4.297934 12.858995 2.570162 17 C 5.440809 3.592126 4.418167 12.085075 2.544934 18 C 1.375826 5.982607 7.793741 6.859203 4.382413 19 C 6.832241 5.042155 4.744873 14.146704 3.860733 20 C 6.783157 4.579376 4.853435 13.434363 3.840037 21 C 6.065530 2.199277 1.324123 12.361041 3.507288 22 C 2.314959 6.420913 7.943117 7.768015 4.753071 23 C 7.360827 5.196049 4.986823 14.384306 4.326838 24 C 2.448988 6.709405 8.678441 5.391740 5.484829 25 C 6.430977 1.323532 1.353617 11.833184 4.039377 26 C 3.734773 7.909883 9.799283 4.832232 6.781741 27 C 2.828014 6.495935 8.632116 4.832473 5.530545 28 C 4.870194 8.771907 10.743135 3.509821 7.876749 29 C 4.212124 7.516081 9.685964 3.509863 6.824131 30 C 5.063493 8.598398 10.693875 2.592089 7.897785 31 C 6.457885 9.733065 11.845912 1.163537 9.214022 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999435 2.717553 4.209046 9.418695 2.165580 34 H 4.022892 3.298845 3.917527 11.048596 2.202772 35 H 2.764387 5.292334 7.051420 9.268762 2.819093 36 H 4.039510 5.460207 6.747534 11.021569 2.763158 37 H 3.252118 6.374538 7.830161 10.137731 3.497060 38 H 3.752393 1.945249 4.033684 9.615380 1.929747 39 H 5.199066 3.496015 4.751667 11.357900 2.709197 40 H 7.576664 5.867247 5.274351 15.005385 4.724256 41 H 7.518829 5.168709 5.456805 13.820756 4.711592 42 H 6.403171 3.227062 2.154185 12.973412 3.908259 43 H 3.358842 7.255788 8.682587 7.738170 5.766168 44 H 7.142408 2.102567 2.149676 12.020290 4.873404 45 H 4.093873 8.330759 10.071763 5.636194 7.082067 46 H 2.452307 5.728330 7.917548 5.653417 4.738618 47 H 5.836972 9.733190 11.646063 3.491064 8.862118 48 H 4.845918 7.644819 9.864000 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827702 4.486807 17 C 3.560902 3.635333 1.395886 3.611302 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829182 20 C 4.740726 4.792097 2.440266 4.674954 6.151927 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522072 24 C 4.924541 5.527765 6.982616 5.318028 3.578032 25 C 5.570239 3.465703 4.006481 6.469739 6.135885 26 C 6.153971 6.680286 8.288284 6.583086 4.722118 27 C 5.200663 5.763275 6.971333 5.365743 4.115779 28 C 7.344228 7.807108 9.382643 7.655733 5.970269 29 C 6.562274 7.035437 8.236773 6.632443 5.501296 30 C 7.522330 7.964639 9.362883 7.679847 6.298507 31 C 8.895492 9.287372 10.656657 8.982920 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076988 35 H 2.163972 4.187699 3.522238 1.090996 2.739848 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907388 40 H 5.161762 5.049966 3.426967 5.636348 6.479511 41 H 5.623912 5.704603 3.426534 5.379787 7.007016 42 H 4.969441 2.862397 3.711538 6.238396 5.568331 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419487 4.448451 4.798539 7.183224 6.978361 45 H 6.339656 6.867095 8.570006 6.883417 4.849158 46 H 4.546962 5.148573 6.111450 4.615907 3.709008 47 H 8.285560 8.718988 10.374761 8.627715 6.868256 48 H 7.027564 7.463094 8.476452 6.967834 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751683 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439875 4.090417 6.840420 4.147317 4.709916 22 C 6.648548 7.243170 1.373374 8.011393 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709733 1.467738 9.232396 9.085558 25 C 4.602937 4.080647 7.279581 5.198214 4.728666 26 C 9.106656 9.076553 2.508200 10.473423 10.449414 27 C 8.053508 7.460823 2.478564 9.350577 8.835529 28 C 10.293014 10.057124 3.777476 11.649533 11.440024 29 C 9.369803 8.619522 3.758545 10.646607 9.979892 30 C 10.414202 9.856197 4.267154 11.731571 11.230804 31 C 11.753794 11.065043 5.695681 13.054227 12.426719 32 H 2.755105 3.857038 4.315346 3.989176 4.830328 33 H 4.123341 4.468692 3.612866 5.446800 5.718614 34 H 2.909152 4.161202 4.713782 4.189100 5.155996 35 H 4.550829 3.809528 4.075210 5.572514 4.968477 36 H 3.362105 2.986566 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323518 5.521839 5.572828 38 H 3.982394 2.866161 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651580 1.083857 3.414801 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348054 4.591084 7.110006 3.980694 5.089990 43 H 7.567356 8.279019 2.219692 8.921963 9.548453 44 H 5.483704 4.605616 7.994948 5.958420 5.139993 45 H 9.245810 9.484212 2.740928 10.618050 10.833720 46 H 7.274683 6.488067 2.666037 8.525547 7.850908 47 H 11.234365 11.094286 4.655296 12.600715 12.476565 48 H 9.697106 8.688954 4.628185 10.915329 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711878 8.835112 0.000000 24 C 7.860346 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229719 8.000365 0.000000 26 C 8.956502 3.029916 11.059129 1.403617 9.169644 27 C 7.983391 3.768202 9.669934 1.403621 7.768736 28 C 10.003569 4.411548 12.148269 2.425144 10.004889 29 C 9.139273 4.951286 10.892464 2.426007 8.733238 30 C 10.088803 5.212544 12.075892 2.799651 9.809071 31 C 11.324165 6.617394 13.335238 4.228204 10.894954 32 H 4.797861 4.233765 4.857162 5.688928 5.924617 33 H 3.247281 3.775297 6.101354 4.631424 3.889951 34 H 2.645771 4.497638 5.139729 5.981887 4.132604 35 H 6.304816 4.871560 5.719293 4.864142 6.452131 36 H 5.961828 5.803185 4.322909 6.375278 6.415500 37 H 6.876186 4.697754 5.948894 5.370367 7.496882 38 H 3.671091 5.579685 5.075965 5.536595 3.129198 39 H 4.554367 7.206540 3.375023 7.309994 4.103260 40 H 4.637711 8.530791 2.164090 9.965482 5.932828 41 H 5.519923 9.390081 2.146725 9.746118 5.204030 42 H 1.080769 6.922618 4.803397 8.247930 3.149725 43 H 7.584462 1.081201 9.808006 2.945853 8.443422 44 H 3.135173 8.478630 5.778303 8.578940 1.081216 45 H 9.135438 2.738614 11.322613 2.164559 9.573065 46 H 7.325386 4.029019 8.748700 2.148149 7.001526 47 H 10.886411 5.076619 13.148527 3.409852 10.947192 48 H 9.441629 5.892849 11.027417 3.411072 8.806768 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134410 8.076451 7.512772 8.386294 33 H 5.731920 4.911370 6.825869 6.150629 7.008448 34 H 7.024898 6.428318 8.244742 7.741195 8.563347 35 H 6.187824 4.660800 7.125689 5.841437 6.979775 36 H 7.661151 6.340335 8.715523 7.574369 8.680355 37 H 6.510384 5.573722 7.606897 6.817985 7.743731 38 H 6.874902 5.163982 7.722069 6.240011 7.448583 39 H 8.704076 6.881618 9.575447 7.946370 9.241522 40 H 11.150013 10.190695 12.375522 11.514769 12.545698 41 H 11.133069 9.363952 12.047902 10.426406 11.729333 42 H 9.279433 8.531350 10.408428 9.745175 10.622727 43 H 2.927559 4.311157 4.259441 5.312250 5.292628 44 H 9.750892 8.196957 10.477852 9.042974 10.156072 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323329 3.300967 0.000000 34 H 9.926301 2.578023 1.778471 0.000000 35 H 8.219028 3.061663 4.289584 4.727719 0.000000 36 H 9.955262 2.501187 4.743117 4.520026 1.775663 37 H 9.049586 2.483867 4.905999 4.855766 1.774300 38 H 8.613782 4.033237 2.566722 3.473950 3.486973 39 H 10.381272 4.310394 4.507692 4.621279 3.491024 40 H 13.895347 4.521081 6.125989 4.662509 6.452566 41 H 12.859445 5.808590 6.569945 6.159442 5.525935 42 H 11.905909 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263125 5.934280 44 H 11.147634 6.857713 4.779914 5.184220 7.047454 45 H 4.583081 6.842653 5.943520 7.047766 6.647681 46 H 4.597639 5.563051 4.413242 5.916095 3.817444 47 H 2.673705 8.957236 7.720749 9.090659 8.141816 48 H 2.673388 8.041601 6.637325 8.267376 6.066365 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133992 4.672332 2.394603 0.000000 40 H 4.961047 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274431 4.731556 2.501089 4.303193 42 H 6.195782 7.016098 4.496694 5.224824 4.234351 43 H 6.849195 5.674899 6.556658 8.261238 9.376100 44 H 7.091688 8.242646 3.647941 4.459919 6.724303 45 H 7.970172 6.712380 7.409575 9.223235 11.207169 46 H 5.513655 4.974315 4.243087 5.854097 9.416340 47 H 9.700435 8.515537 8.757586 10.637836 13.290401 48 H 7.821857 7.237533 6.324968 7.910479 11.840024 41 42 43 44 45 41 H 0.000000 42 H 5.989720 0.000000 43 H 10.432973 7.587238 0.000000 44 H 5.409177 4.166875 9.274819 0.000000 45 H 11.589699 9.337878 2.281217 10.236677 0.000000 46 H 8.334674 7.935965 4.777601 7.401232 4.298879 47 H 13.105056 11.246685 4.716158 11.429314 2.459445 48 H 10.351894 10.136612 6.332094 8.996187 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695298843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152712929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2406 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001227 -0.000001978 -0.000001611 2 9 0.000000800 -0.000001192 0.000000899 3 9 -0.000000680 0.000000859 0.000002709 4 8 -0.000000595 0.000000844 0.000000458 5 7 0.000000481 -0.000000826 0.000002074 6 7 0.000000301 -0.000000215 -0.000001396 7 7 -0.000000021 0.000000277 0.000002750 8 7 0.000000419 -0.000000190 0.000003953 9 7 -0.000000779 0.000001253 -0.000003428 10 6 0.000000096 -0.000000057 0.000000694 11 6 0.000000155 -0.000000028 -0.000000520 12 6 0.000000474 -0.000000611 0.000001150 13 6 -0.000000202 0.000000328 0.000001058 14 6 -0.000000352 0.000000413 -0.000001323 15 6 0.000000377 -0.000000439 -0.000000862 16 6 0.000000168 -0.000000464 0.000001668 17 6 -0.000000931 0.000001100 0.000001390 18 6 0.000000355 -0.000000835 -0.000001903 19 6 0.000000194 -0.000000175 0.000001935 20 6 -0.000001044 0.000001306 0.000002055 21 6 0.000000673 -0.000000853 0.000003204 22 6 0.000001230 -0.000001387 -0.000001874 23 6 -0.000000483 0.000000795 0.000001987 24 6 0.000000324 -0.000000334 -0.000002166 25 6 -0.000000601 -0.000000043 0.000003877 26 6 0.000000707 -0.000000757 -0.000002832 27 6 -0.000000371 0.000000674 -0.000002054 28 6 0.000000261 -0.000000436 -0.000003057 29 6 -0.000000624 0.000000962 -0.000002136 30 6 -0.000000284 0.000000524 -0.000002921 31 6 -0.000000763 0.000000871 -0.000003047 32 1 0.000000522 -0.000000739 -0.000000587 33 1 0.000000524 -0.000000753 0.000000893 34 1 0.000000896 -0.000001419 0.000001100 35 1 -0.000000723 0.000001095 -0.000001320 36 1 -0.000000593 0.000000841 -0.000000896 37 1 -0.000000230 0.000000375 -0.000002073 38 1 -0.000000574 0.000000810 0.000001347 39 1 -0.000001133 0.000001596 0.000001368 40 1 0.000000436 -0.000000688 0.000002009 41 1 -0.000001468 0.000001995 0.000002293 42 1 0.000000963 -0.000001514 0.000003160 43 1 0.000001579 -0.000002076 -0.000002225 44 1 -0.000000542 0.000000668 0.000004253 45 1 0.000001042 -0.000001454 -0.000003025 46 1 -0.000000630 0.000000950 -0.000001427 47 1 0.000000575 -0.000000744 -0.000003598 48 1 -0.000001153 0.000001670 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004253 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000060 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= -2.09D-11 DEPred=-2.81D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.94684957D-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: 0.46744 0.53256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 0.00000 -0.00000 0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 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 0.000030 0.000004 NO Predicted change in Energy=-2.604043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632813 2.627171 2 9 0 -3.562658 -1.018500 1.751307 3 9 0 -6.953593 -0.906295 -1.480986 4 8 0 -0.769910 0.275793 -1.203419 5 7 0 -2.139037 1.986197 0.764130 6 7 0 1.556389 -1.068330 0.257607 7 7 0 -1.855448 2.696739 -0.349186 8 7 0 -3.726648 3.486159 0.631572 9 7 0 8.613799 0.927582 -1.746028 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873043 -1.582434 0.305175 12 6 0 -1.382060 0.793754 1.068250 13 6 0 -2.971755 -0.418649 -0.466334 14 6 0 -0.802263 -2.536150 -0.888741 15 6 0 0.489373 -1.405809 0.914327 16 6 0 -3.934346 -0.803635 0.467654 17 6 0 -3.417774 -0.208019 -1.772168 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974171 0.158683 20 6 0 -4.752315 -0.367961 -2.134248 21 6 0 -3.261191 2.458882 1.325368 22 6 0 2.411947 -1.233504 2.402316 23 6 0 -5.660321 -0.748646 -1.156137 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584686 -0.383268 26 6 0 5.139641 -0.644968 1.221761 27 6 0 3.983045 -0.109389 -0.833013 28 6 0 6.342569 -0.258803 0.652482 29 6 0 5.180586 0.277936 -1.414148 30 6 0 6.367997 0.206184 -0.671372 31 6 0 7.605741 0.603604 -1.263666 32 1 0 -1.530980 -2.008817 1.069283 33 1 0 -0.331584 1.063813 1.198876 34 1 0 -1.765731 0.383482 2.000957 35 1 0 -0.133830 -2.135163 -1.652075 36 1 0 -1.794021 -2.674805 -1.327216 37 1 0 -0.424420 -3.511158 -0.570254 38 1 0 -0.985533 1.225426 -1.277876 39 1 0 -2.686375 0.083497 -2.517740 40 1 0 -5.988707 -1.269862 0.918418 41 1 0 -5.088743 -0.202500 -3.151996 42 1 0 -3.687318 2.036009 2.224065 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900769 4.328126 -1.165682 45 1 0 5.137253 -1.017274 2.241183 46 1 0 3.057613 -0.056107 -1.396346 47 1 0 7.264181 -0.319502 1.222278 48 1 0 5.204264 0.637649 -2.437869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545610 4.266737 6.301771 0.000000 5 N 4.998345 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821087 7 N 5.869762 4.596699 6.344597 2.787308 1.350838 8 N 7.094585 4.644637 5.845488 4.734548 2.188142 9 N 9.345222 12.817359 15.677278 9.421955 11.092566 10 C 3.815770 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593735 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997056 15 C 1.749178 4.155658 7.834844 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255236 9.944617 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884023 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040190 5.810472 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079830 6.603945 25 C 7.016560 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453843 7.753167 27 C 4.966851 8.027629 10.984761 4.782901 6.665000 28 C 6.077123 9.994903 13.481797 7.370042 8.774402 29 C 6.285555 9.388566 12.192013 5.954227 7.825595 30 C 6.759503 10.295005 13.392455 7.158047 8.809014 31 C 8.184048 11.681370 14.639031 8.382279 10.049090 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241523 3.883432 7.410397 2.565955 2.075255 34 H 3.293386 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931706 2.533496 5.181169 36 H 4.822400 3.917745 5.456414 3.125726 5.120323 37 H 3.893457 4.631579 7.088360 3.855031 5.911126 38 H 5.145130 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780838 3.093391 5.749183 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073493 6.613413 44 H 7.958235 6.126446 6.627516 4.578579 3.128744 45 H 4.435289 8.713692 12.651301 6.959302 8.009177 46 H 4.893372 7.393369 10.047598 3.846727 5.986971 47 H 6.780742 10.862270 14.484373 8.413382 9.692608 48 H 7.109460 9.856518 12.292798 6.111101 8.123758 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709165 12.825207 0.000000 10 C 3.191226 2.945105 4.383107 10.308144 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385339 1.549793 13 C 4.631444 3.311421 4.125868 11.733500 1.531781 14 C 3.005303 5.365021 6.865245 10.069489 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858983 2.570162 17 C 5.440810 3.592125 4.418181 12.085074 2.544934 18 C 1.375826 5.982598 7.793724 6.859203 4.382410 19 C 6.832237 5.042154 4.744888 14.146694 3.860733 20 C 6.783159 4.579375 4.853452 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360976 3.507293 22 C 2.314959 6.420921 7.943117 7.768012 4.753075 23 C 7.360827 5.196047 4.986840 14.384304 4.326838 24 C 2.448988 6.709382 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833120 4.039379 26 C 3.734772 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495879 8.632053 4.832472 5.530527 28 C 4.870193 8.771890 10.743105 3.509821 7.876743 29 C 4.212126 7.516018 9.685891 3.509862 6.824112 30 C 5.063493 8.598355 10.693819 2.592089 7.897772 31 C 6.457886 9.733015 11.845847 1.163537 9.214007 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999411 2.717555 4.209044 9.418646 2.165580 34 H 4.022873 3.298845 3.917526 11.048555 2.202772 35 H 2.764392 5.292331 7.051429 9.268779 2.819095 36 H 4.039515 5.460202 6.747546 11.021584 2.763157 37 H 3.252132 6.374535 7.830169 10.137764 3.497060 38 H 3.752385 1.945246 4.033686 9.615355 1.929747 39 H 5.199068 3.496013 4.751679 11.357903 2.709196 40 H 7.576659 5.867246 5.274365 15.005373 4.724257 41 H 7.518833 5.168708 5.456822 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973347 3.908267 43 H 3.358842 7.255800 8.682588 7.738165 5.766173 44 H 7.142391 2.102567 2.149676 12.020223 4.873404 45 H 4.093869 8.330772 10.071767 5.636194 7.082070 46 H 2.452311 5.728252 7.917468 5.653417 4.738593 47 H 5.836970 9.733182 11.646042 3.491064 8.862115 48 H 4.845921 7.644736 9.863907 3.491079 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062649 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763230 6.971323 5.365766 4.115780 28 C 7.344227 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035389 8.236762 6.632467 5.501298 30 C 7.522331 7.964604 9.362875 7.679862 6.298507 31 C 8.895492 9.287333 10.656648 8.982936 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711553 6.238409 5.568328 43 H 4.949659 5.364124 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339652 6.867099 8.570007 6.883405 4.849155 46 H 4.546966 5.148514 6.111435 4.615942 3.709011 47 H 8.285559 8.718976 10.374759 8.627714 6.868255 48 H 7.027568 7.463036 8.476438 6.967867 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090429 6.840401 4.147331 4.709930 22 C 6.648544 7.243174 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085561 25 C 4.602941 4.080653 7.279569 5.198219 4.728673 26 C 9.106650 9.076557 2.508199 10.473418 10.449418 27 C 8.053495 7.460821 2.478564 9.350568 8.835530 28 C 10.293006 10.057126 3.777475 11.649527 11.440028 29 C 9.369790 8.619520 3.758545 10.646598 9.979893 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612849 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572527 4.968491 36 H 3.362116 2.986568 5.339829 4.148935 3.837230 37 H 4.552748 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591099 7.109985 3.980713 5.090008 43 H 7.567352 8.279025 2.219692 8.921958 9.548456 44 H 5.483707 4.605620 7.994937 5.958424 5.139998 45 H 9.245807 9.484216 2.740926 10.618046 10.833724 46 H 7.274667 6.488062 2.666037 8.525537 7.850907 47 H 11.234360 11.094290 4.655296 12.600711 12.476570 48 H 9.697090 8.688950 4.628185 10.915319 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860314 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229725 8.000338 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983331 3.768200 9.669931 1.403621 7.768675 28 C 10.003539 4.411548 12.148268 2.425143 10.004866 29 C 9.139205 4.951283 10.892461 2.426007 8.733169 30 C 10.088750 5.212542 12.075891 2.799651 9.809021 31 C 11.324105 6.617392 13.335236 4.228203 10.894896 32 H 4.797868 4.233764 4.857158 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631395 3.889952 34 H 2.645771 4.497636 5.139726 5.981863 4.132603 35 H 6.304824 4.871556 5.719308 4.864148 6.452135 36 H 5.961840 5.803183 4.322919 6.375285 6.415502 37 H 6.876193 4.697750 5.948898 5.370383 7.496884 38 H 3.671092 5.579697 5.075966 5.536587 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103265 40 H 4.637724 8.530783 2.164090 9.965474 5.932833 41 H 5.519936 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922610 4.803416 8.247896 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443431 44 H 3.135173 8.478637 5.778308 8.578915 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573076 46 H 7.325311 4.029017 8.748696 2.148149 7.001446 47 H 10.886390 5.076619 13.148527 3.409852 10.947180 48 H 9.441545 5.892846 11.027414 3.411071 8.806676 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731907 4.911313 6.825846 6.150571 7.008405 34 H 7.024885 6.428275 8.244722 7.741150 8.563312 35 H 6.187820 4.660825 7.125690 5.841462 6.979789 36 H 7.661149 6.340354 8.715525 7.574390 8.680367 37 H 6.510386 5.573762 7.606907 6.818026 7.743758 38 H 6.874905 5.163952 7.722065 6.239978 7.448564 39 H 8.704083 6.881619 9.575454 7.946371 9.241525 40 H 11.150006 10.190684 12.375514 11.514758 12.545688 41 H 11.133076 9.363957 12.047910 10.426412 11.729340 42 H 9.279411 8.531291 10.408395 9.745109 10.622673 43 H 2.927560 4.311152 4.259440 5.312245 5.292624 44 H 9.750884 8.196896 10.477831 9.042902 10.156022 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323282 3.300969 0.000000 34 H 9.926263 2.578026 1.778472 0.000000 35 H 8.219043 3.061663 4.289577 4.727717 0.000000 36 H 9.955276 2.501188 4.743114 4.520028 1.775663 37 H 9.049616 2.483865 4.905996 4.855765 1.774300 38 H 8.613759 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621277 3.491034 40 H 13.895336 4.521078 6.125989 4.662506 6.452578 41 H 12.859453 5.808585 6.569947 6.159441 5.525949 42 H 11.905848 4.726937 3.641034 2.544233 6.711961 43 H 6.626647 5.172323 4.590770 5.263124 5.934275 44 H 11.147574 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842649 5.943527 7.047767 6.647665 46 H 4.597639 5.563056 4.413168 5.916042 3.817484 47 H 2.673705 8.957234 7.720735 9.090645 8.141812 48 H 2.673388 8.041605 6.637254 8.267321 6.066400 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133987 4.672332 2.394605 0.000000 40 H 4.961061 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224836 4.234370 43 H 6.849192 5.674893 6.556672 8.261247 9.376091 44 H 7.091688 8.242646 3.647940 4.459923 6.724308 45 H 7.970160 6.712365 7.409588 9.223243 11.207163 46 H 5.513685 4.974370 4.243040 5.854094 9.416329 47 H 9.700433 8.515540 8.757588 10.637843 13.290393 48 H 7.821886 7.237587 6.324923 7.910477 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409183 4.166874 9.274830 0.000000 45 H 11.589704 9.337874 2.281223 10.236690 0.000000 46 H 8.334679 7.935894 4.777596 7.401150 4.298879 47 H 13.105064 11.246659 4.716158 11.429304 2.459446 48 H 10.351900 10.136532 6.332088 8.996091 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698140214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155554739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-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 3.26D-15 for 264 162. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001278 -0.000001733 -0.000001395 2 9 0.000000851 -0.000001215 0.000001070 3 9 -0.000000676 0.000000882 0.000002688 4 8 -0.000000549 0.000000768 0.000000576 5 7 0.000000231 -0.000000522 0.000002429 6 7 0.000000135 -0.000000175 -0.000001436 7 7 -0.000000110 0.000000202 0.000002648 8 7 0.000000263 -0.000000552 0.000004155 9 7 -0.000000823 0.000001221 -0.000003401 10 6 -0.000000064 0.000000024 0.000000586 11 6 0.000000148 -0.000000232 -0.000000631 12 6 0.000000518 -0.000000748 0.000001197 13 6 -0.000000225 0.000000257 0.000001148 14 6 -0.000000381 0.000000570 -0.000001264 15 6 0.000000460 -0.000000601 -0.000001117 16 6 0.000000228 -0.000000344 0.000001235 17 6 -0.000000782 0.000001111 0.000001544 18 6 0.000000521 -0.000000696 -0.000001859 19 6 0.000000105 -0.000000180 0.000001862 20 6 -0.000000983 0.000001341 0.000002007 21 6 0.000000623 -0.000000921 0.000003148 22 6 0.000001124 -0.000001572 -0.000001873 23 6 -0.000000531 0.000000671 0.000002232 24 6 0.000000274 -0.000000288 -0.000002200 25 6 -0.000000220 0.000000241 0.000003664 26 6 0.000000594 -0.000000756 -0.000002797 27 6 -0.000000382 0.000000576 -0.000001923 28 6 0.000000318 -0.000000359 -0.000003141 29 6 -0.000000621 0.000000968 -0.000002210 30 6 -0.000000292 0.000000503 -0.000002836 31 6 -0.000000623 0.000000895 -0.000003123 32 1 0.000000541 -0.000000736 -0.000000574 33 1 0.000000563 -0.000000803 0.000000884 34 1 0.000000950 -0.000001342 0.000001098 35 1 -0.000000745 0.000001068 -0.000001310 36 1 -0.000000574 0.000000839 -0.000000887 37 1 -0.000000218 0.000000356 -0.000002084 38 1 -0.000000601 0.000000818 0.000001294 39 1 -0.000001180 0.000001614 0.000001341 40 1 0.000000458 -0.000000686 0.000001995 41 1 -0.000001472 0.000002007 0.000002269 42 1 0.000001049 -0.000001501 0.000003051 43 1 0.000001544 -0.000002111 -0.000002221 44 1 -0.000000584 0.000000731 0.000004226 45 1 0.000001070 -0.000001425 -0.000003047 46 1 -0.000000650 0.000000932 -0.000001445 47 1 0.000000583 -0.000000734 -0.000003584 48 1 -0.000001144 0.000001637 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001463 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 0.000000018 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= -3.41D-11 DEPred=-2.60D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.64173128D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 -0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07532 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 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-0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00000 -0.00000 -0.93668 D31 1.22115 -0.00000 0.00000 -0.00000 -0.00000 1.22114 D32 -3.01194 -0.00000 0.00000 -0.00000 -0.00000 -3.01194 D33 -3.00734 -0.00000 0.00000 -0.00000 -0.00000 -3.00734 D34 -0.84952 -0.00000 0.00000 -0.00000 -0.00000 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00000 -0.00000 1.20058 D36 1.16878 -0.00000 0.00000 -0.00000 -0.00000 1.16878 D37 -2.95658 -0.00000 0.00000 -0.00000 -0.00000 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00000 -0.00000 -0.90649 D39 1.23626 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84484 -0.00000 0.00000 0.00000 0.00000 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 -0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11577 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87912 -0.00000 0.00000 -0.00001 -0.00001 1.87911 D64 -1.25139 -0.00000 0.00000 -0.00001 -0.00001 -1.25140 D65 -2.23768 -0.00000 0.00000 -0.00001 -0.00001 -2.23769 D66 0.91500 -0.00000 0.00000 -0.00001 -0.00001 0.91499 D67 -0.15534 -0.00000 0.00000 -0.00001 -0.00001 -0.15535 D68 2.99734 -0.00000 0.00000 -0.00001 -0.00001 2.99733 D69 -0.00737 -0.00000 0.00000 0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 -0.00000 0.00000 -0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D81 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12644 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96783 -0.00000 0.00000 -0.00002 -0.00002 -2.96784 D90 0.17580 -0.00000 0.00000 -0.00002 -0.00002 0.17578 D91 0.18831 -0.00000 0.00000 -0.00002 -0.00002 0.18829 D92 -2.95125 -0.00000 0.00000 -0.00002 -0.00002 -2.95127 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.416258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632792 2.627173 2 9 0 -3.562661 -1.018512 1.751301 3 9 0 -6.953586 -0.906302 -1.481003 4 8 0 -0.769908 0.275810 -1.203408 5 7 0 -2.139050 1.986197 0.764145 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855460 2.696747 -0.349164 8 7 0 -3.726672 3.486147 0.631586 9 7 0 8.613810 0.927544 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582426 0.305175 12 6 0 -1.382069 0.793756 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536137 -0.888745 15 6 0 0.489375 -1.405800 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208009 -1.772169 18 6 0 2.655993 -0.964097 1.077920 19 6 0 -5.274481 -0.974181 0.158671 20 6 0 -4.752309 -0.367954 -2.134254 21 6 0 -3.261212 2.458870 1.325379 22 6 0 2.411948 -1.233487 2.402317 23 6 0 -5.660316 -0.748650 -1.156149 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836347 3.584687 -0.383248 26 6 0 5.139642 -0.644946 1.221767 27 6 0 3.983054 -0.109419 -0.833025 28 6 0 6.342572 -0.258790 0.652484 29 6 0 5.180598 0.277895 -1.414164 30 6 0 6.368005 0.206165 -0.671381 31 6 0 7.605750 0.603574 -1.263678 32 1 0 -1.530976 -2.008814 1.069282 33 1 0 -0.331595 1.063819 1.198891 34 1 0 -1.765741 0.383477 2.000965 35 1 0 -0.133827 -2.135144 -1.652078 36 1 0 -1.794016 -2.674795 -1.327220 37 1 0 -0.424409 -3.511144 -0.570263 38 1 0 -0.985535 1.225442 -1.277861 39 1 0 -2.686370 0.083515 -2.517737 40 1 0 -5.988707 -1.269880 0.918402 41 1 0 -5.088734 -0.202489 -3.152003 42 1 0 -3.687342 2.035988 2.224070 43 1 0 3.095248 -1.209121 3.239875 44 1 0 -2.900788 4.328132 -1.165658 45 1 0 5.137251 -1.017226 2.241198 46 1 0 3.057625 -0.056154 -1.396364 47 1 0 7.264181 -0.319472 1.222286 48 1 0 5.204279 0.637584 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869749 4.596699 6.344598 2.787309 1.350838 8 N 7.094575 4.644633 5.845478 4.734546 2.188142 9 N 9.345223 12.817371 15.677278 9.421962 11.092601 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593724 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952749 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298677 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884014 3.516314 5.730078 4.167386 1.340765 22 C 1.712524 6.013817 10.143986 5.040182 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603963 25 C 7.016548 5.125746 6.190776 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453840 7.753173 27 C 4.966852 8.027641 10.984762 4.782911 6.665038 28 C 6.077124 9.994910 13.481797 7.370041 8.774415 29 C 6.285556 9.388579 12.192014 5.954237 7.825636 30 C 6.759504 10.295016 13.392456 7.158052 8.809043 31 C 8.184049 11.681382 14.639031 8.382286 10.049122 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241509 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058590 35 H 4.400754 4.958504 6.931697 2.533496 5.181169 36 H 4.822404 3.917738 5.456408 3.125731 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369096 42 H 5.780830 3.093385 5.749173 4.832934 2.128630 43 H 2.449392 6.824950 11.106641 6.073485 6.613409 44 H 7.958222 6.126445 6.627512 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959294 8.009170 46 H 4.893373 7.393384 10.047600 3.846745 5.987022 47 H 6.780742 10.862276 14.484372 8.413378 9.692614 48 H 7.109461 9.856533 12.292799 6.111117 8.123810 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709200 12.825252 0.000000 10 C 3.191230 2.945105 4.383104 10.308154 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385365 1.549793 13 C 4.631446 3.311421 4.125862 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858991 2.570162 17 C 5.440811 3.592125 4.418173 12.085076 2.544934 18 C 1.375826 5.982604 7.793734 6.859203 4.382412 19 C 6.832239 5.042155 4.744881 14.146700 3.860733 20 C 6.783158 4.579375 4.853442 13.434365 3.840038 21 C 6.065523 2.199277 1.324123 12.361017 3.507290 22 C 2.314959 6.420916 7.943117 7.768014 4.753073 23 C 7.360828 5.196048 4.986831 14.384306 4.326838 24 C 2.448988 6.709397 8.678429 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833162 4.039377 26 C 3.734773 7.909879 9.799274 4.832232 6.781740 27 C 2.828015 6.495917 8.632096 4.832473 5.530539 28 C 4.870194 8.771900 10.743122 3.509821 7.876747 29 C 4.212124 7.516061 9.685940 3.509863 6.824125 30 C 5.063493 8.598383 10.693854 2.592089 7.897780 31 C 6.457885 9.733047 11.845888 1.163537 9.214017 32 H 3.327939 4.925403 5.933571 10.930001 2.141519 33 H 2.999426 2.717553 4.209045 9.418677 2.165580 34 H 4.022885 3.298845 3.917526 11.048581 2.202772 35 H 2.764388 5.292332 7.051424 9.268767 2.819094 36 H 4.039511 5.460204 6.747539 11.021574 2.763157 37 H 3.252123 6.374536 7.830164 10.137743 3.497060 38 H 3.752390 1.945247 4.033684 9.615371 1.929747 39 H 5.199068 3.496013 4.751671 11.357903 2.709197 40 H 7.576662 5.867247 5.274359 15.005380 4.724256 41 H 7.518831 5.168707 5.456811 13.820760 4.711593 42 H 6.403164 3.227062 2.154185 12.973388 3.908263 43 H 3.358842 7.255793 8.682587 7.738168 5.766170 44 H 7.142402 2.102567 2.149676 12.020267 4.873403 45 H 4.093872 8.330761 10.071760 5.636194 7.082067 46 H 2.452308 5.728307 7.917523 5.653417 4.738611 47 H 5.836971 9.733185 11.646052 3.491064 8.862117 48 H 4.845919 7.644793 9.863970 3.491079 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402075 5.991569 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527756 6.982614 5.318030 3.578032 25 C 5.570239 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763261 6.971330 5.365750 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562274 7.035421 8.236770 6.632450 5.501297 30 C 7.522330 7.964626 9.362881 7.679852 6.298507 31 C 8.895492 9.287358 10.656654 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636350 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419487 4.448450 4.798539 7.183224 6.978360 45 H 6.339655 6.867094 8.570006 6.883414 4.849157 46 H 4.546963 5.148555 6.111446 4.615917 3.709009 47 H 8.285560 8.718982 10.374760 8.627716 6.868256 48 H 7.027565 7.463076 8.476449 6.967844 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090422 6.840413 4.147324 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085560 25 C 4.602939 4.080648 7.279577 5.198216 4.728668 26 C 9.106653 9.076555 2.508199 10.473420 10.449416 27 C 8.053504 7.460824 2.478564 9.350574 8.835531 28 C 10.293011 10.057125 3.777476 11.649530 11.440026 29 C 9.369799 8.619523 3.758545 10.646604 9.979894 30 C 10.414198 9.856198 4.267154 11.731568 11.230806 31 C 11.753789 11.065044 5.695680 13.054224 12.426721 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909151 4.161201 4.713777 4.189098 5.155994 35 H 4.550833 3.809533 4.075210 5.572519 4.968483 36 H 3.362109 2.986567 5.339827 4.148928 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572830 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348063 4.591091 7.109997 3.980704 5.089999 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994944 5.958422 5.139993 45 H 9.245808 9.484214 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525545 7.850909 47 H 11.234363 11.094288 4.655296 12.600713 12.476568 48 H 9.697101 8.688954 4.628185 10.915327 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860334 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229721 8.000356 0.000000 26 C 8.956493 3.029916 11.059129 1.403617 9.169638 27 C 7.983371 3.768202 9.669934 1.403621 7.768717 28 C 10.003556 4.411548 12.148269 2.425143 10.004879 29 C 9.139250 4.951285 10.892464 2.426007 8.733216 30 C 10.088783 5.212543 12.075892 2.799651 9.809053 31 C 11.324143 6.617393 13.335238 4.228203 10.894934 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247279 3.775298 6.101354 4.631414 3.889952 34 H 2.645771 4.497637 5.139727 5.981878 4.132603 35 H 6.304820 4.871558 5.719300 4.864144 6.452132 36 H 5.961833 5.803184 4.322913 6.375280 6.415500 37 H 6.876189 4.697752 5.948895 5.370373 7.496882 38 H 3.671091 5.579690 5.075966 5.536592 3.129197 39 H 4.554371 7.206544 3.375023 7.309997 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519929 9.390083 2.146725 9.746121 5.204032 42 H 1.080769 6.922614 4.803407 8.247917 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778304 8.578931 1.081216 45 H 9.135434 2.738614 11.322612 2.164559 9.573065 46 H 7.325362 4.029019 8.748700 2.148149 7.001502 47 H 10.886400 5.076619 13.148527 3.409852 10.947185 48 H 9.441602 5.892848 11.027417 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911352 6.825859 6.150610 7.008433 34 H 7.024892 6.428304 8.244734 7.741180 8.563334 35 H 6.187823 4.660807 7.125690 5.841445 6.979780 36 H 7.661151 6.340340 8.715524 7.574376 8.680359 37 H 6.510387 5.573734 7.606902 6.817998 7.743740 38 H 6.874902 5.163973 7.722067 6.240001 7.448577 39 H 8.704080 6.881620 9.575451 7.946372 9.241525 40 H 11.150010 10.190691 12.375518 11.514766 12.545694 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279422 8.531330 10.408413 9.745152 10.622707 43 H 2.927559 4.311156 4.259441 5.312248 5.292627 44 H 9.750888 8.196938 10.477843 9.042951 10.156054 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323312 3.300968 0.000000 34 H 9.926287 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049596 2.483866 4.905997 4.855766 1.774300 38 H 8.613774 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507692 4.621278 3.491029 40 H 13.895343 4.521079 6.125989 4.662508 6.452570 41 H 12.859449 5.808588 6.569946 6.159441 5.525942 42 H 11.905886 4.726932 3.641036 2.544233 6.711955 43 H 6.626650 5.172324 4.590765 5.263125 5.934278 44 H 11.147613 6.857713 4.779915 5.184219 7.047454 45 H 4.583081 6.842652 5.943520 7.047764 6.647677 46 H 4.597639 5.563052 4.413219 5.916078 3.817455 47 H 2.673705 8.957236 7.720742 9.090652 8.141816 48 H 2.673388 8.041602 6.637302 8.267358 6.066375 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195791 7.016104 4.496695 5.224829 4.234361 43 H 6.849194 5.674896 6.556663 8.261242 9.376095 44 H 7.091687 8.242645 3.647940 4.459918 6.724306 45 H 7.970169 6.712377 7.409578 9.223239 11.207166 46 H 5.513663 4.974331 4.243074 5.854098 9.416337 47 H 9.700436 8.515540 8.757586 10.637839 13.290397 48 H 7.821865 7.237550 6.324954 7.910481 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409177 4.166874 9.274823 0.000000 45 H 11.589702 9.337872 2.281218 10.236678 0.000000 46 H 8.334678 7.935943 4.777600 7.401208 4.298879 47 H 13.105060 11.246672 4.716158 11.429308 2.459445 48 H 10.351898 10.136586 6.332092 8.996157 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695803550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153217866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001213 -0.000001767 -0.000001497 2 9 0.000000806 -0.000001194 0.000000962 3 9 -0.000000682 0.000000876 0.000002701 4 8 -0.000000616 0.000000751 0.000000495 5 7 0.000000466 -0.000000646 0.000002241 6 7 0.000000205 -0.000000153 -0.000001380 7 7 -0.000000227 0.000000160 0.000002658 8 7 0.000000274 -0.000000357 0.000003905 9 7 -0.000000793 0.000001245 -0.000003418 10 6 0.000000055 -0.000000004 0.000000662 11 6 0.000000177 -0.000000144 -0.000000561 12 6 0.000000499 -0.000000663 0.000001185 13 6 -0.000000167 0.000000292 0.000001073 14 6 -0.000000367 0.000000490 -0.000001293 15 6 0.000000433 -0.000000616 -0.000001019 16 6 0.000000219 -0.000000416 0.000001550 17 6 -0.000000875 0.000001117 0.000001432 18 6 0.000000441 -0.000000730 -0.000001867 19 6 0.000000128 -0.000000176 0.000001898 20 6 -0.000001009 0.000001323 0.000002030 21 6 0.000000654 -0.000000896 0.000003190 22 6 0.000001210 -0.000001546 -0.000001915 23 6 -0.000000497 0.000000730 0.000002077 24 6 0.000000266 -0.000000303 -0.000002180 25 6 -0.000000297 0.000000192 0.000003906 26 6 0.000000654 -0.000000764 -0.000002812 27 6 -0.000000380 0.000000625 -0.000001986 28 6 0.000000292 -0.000000399 -0.000003088 29 6 -0.000000644 0.000000966 -0.000002178 30 6 -0.000000283 0.000000517 -0.000002871 31 6 -0.000000681 0.000000880 -0.000003092 32 1 0.000000539 -0.000000735 -0.000000583 33 1 0.000000544 -0.000000795 0.000000893 34 1 0.000000916 -0.000001379 0.000001103 35 1 -0.000000732 0.000001084 -0.000001317 36 1 -0.000000592 0.000000839 -0.000000895 37 1 -0.000000224 0.000000364 -0.000002080 38 1 -0.000000600 0.000000830 0.000001312 39 1 -0.000001140 0.000001612 0.000001355 40 1 0.000000446 -0.000000687 0.000002010 41 1 -0.000001464 0.000001998 0.000002291 42 1 0.000000987 -0.000001523 0.000003149 43 1 0.000001564 -0.000002100 -0.000002225 44 1 -0.000000570 0.000000690 0.000004245 45 1 0.000001057 -0.000001447 -0.000003042 46 1 -0.000000635 0.000000945 -0.000001434 47 1 0.000000581 -0.000000744 -0.000003591 48 1 -0.000001150 0.000001660 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 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= 5.23D-11 DEPred=-3.42D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.60135231D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 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0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000034 0.000004 NO Predicted change in Energy=-9.459044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632828 2.627169 2 9 0 -3.562655 -1.018494 1.751311 3 9 0 -6.953598 -0.906289 -1.480974 4 8 0 -0.769911 0.275782 -1.203428 5 7 0 -2.139027 1.986197 0.764119 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855440 2.696733 -0.349200 8 7 0 -3.726630 3.486168 0.631564 9 7 0 8.613791 0.927609 -1.746017 10 6 0 -1.497873 -0.216085 -0.101661 11 6 0 -0.873045 -1.582439 0.305175 12 6 0 -1.382054 0.793753 1.068242 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802267 -2.536160 -0.888738 15 6 0 0.489371 -1.405816 0.914326 16 6 0 -3.934345 -0.803632 0.467659 17 6 0 -3.417777 -0.208026 -1.772167 18 6 0 2.655987 -0.964111 1.077920 19 6 0 -5.274484 -0.974165 0.158691 20 6 0 -4.752321 -0.367964 -2.134244 21 6 0 -3.261175 2.458891 1.325362 22 6 0 2.411946 -1.233517 2.402315 23 6 0 -5.660324 -0.748643 -1.156129 24 6 0 3.943137 -0.572107 0.491546 25 6 0 -2.836315 3.584685 -0.383281 26 6 0 5.139640 -0.644981 1.221759 27 6 0 3.983038 -0.109371 -0.833005 28 6 0 6.342567 -0.258809 0.652481 29 6 0 5.180579 0.277961 -1.414138 30 6 0 6.367992 0.206197 -0.671366 31 6 0 7.605734 0.603624 -1.263657 32 1 0 -1.530983 -2.008819 1.069284 33 1 0 -0.331577 1.063808 1.198865 34 1 0 -1.765725 0.383484 2.000950 35 1 0 -0.133832 -2.135177 -1.652073 36 1 0 -1.794025 -2.674813 -1.327215 37 1 0 -0.424427 -3.511167 -0.570248 38 1 0 -0.985531 1.225415 -1.277887 39 1 0 -2.686380 0.083485 -2.517742 40 1 0 -5.988707 -1.269851 0.918429 41 1 0 -5.088750 -0.202507 -3.151992 42 1 0 -3.687301 2.036025 2.224063 43 1 0 3.095248 -1.209157 3.239871 44 1 0 -2.900755 4.328123 -1.165697 45 1 0 5.137254 -1.017302 2.241174 46 1 0 3.057605 -0.056079 -1.396334 47 1 0 7.264180 -0.319517 1.222274 48 1 0 5.204254 0.637689 -2.437854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545617 4.266738 6.301770 0.000000 5 N 4.998354 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821078 7 N 5.869771 4.596699 6.344596 2.787307 1.350838 8 N 7.094593 4.644642 5.845496 4.734550 2.188142 9 N 9.345221 12.817350 15.677277 9.421950 11.092542 10 C 3.815775 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593743 2.916478 6.358517 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110099 6.391095 2.829680 4.997057 15 C 1.749178 4.155656 7.834844 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255232 9.944617 4.298681 5.638701 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884030 3.516323 5.730091 4.167390 1.340764 22 C 1.712524 6.013810 10.143985 5.040196 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623856 11.078869 5.079830 6.603933 25 C 7.016569 5.125750 6.190784 3.986416 2.087559 26 C 4.702747 8.726390 12.394331 6.453846 7.753162 27 C 4.966851 8.027620 10.984760 4.782895 6.664975 28 C 6.077123 9.994897 13.481797 7.370042 8.774391 29 C 6.285555 9.388557 12.192012 5.954220 7.825567 30 C 6.759502 10.294998 13.392455 7.158044 8.808994 31 C 8.184047 11.681362 14.639030 8.382275 10.049067 32 H 2.797424 2.360847 6.092958 3.311170 4.052530 33 H 3.241533 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958511 6.931713 2.533495 5.181169 36 H 4.822397 3.917750 5.456419 3.125722 5.120324 37 H 3.893449 4.631580 7.088363 3.855030 5.911126 38 H 5.145138 4.566480 6.340601 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832822 40 H 6.972943 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369098 42 H 5.780844 3.093399 5.749192 4.832940 2.128631 43 H 2.449393 6.824943 11.106638 6.073500 6.613416 44 H 7.958244 6.126448 6.627519 4.578580 3.128744 45 H 4.435289 8.713690 12.651301 6.959307 8.009180 46 H 4.893371 7.393360 10.047597 3.846716 5.986939 47 H 6.780742 10.862266 14.484373 8.413384 9.692602 48 H 7.109460 9.856508 12.292797 6.111091 8.123724 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709140 12.825174 0.000000 10 C 3.191222 2.945104 4.383110 10.308137 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571964 2.419622 3.596779 10.385321 1.549793 13 C 4.631442 3.311420 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069497 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501120 4.152308 4.297952 12.858977 2.570163 17 C 5.440811 3.592124 4.418188 12.085073 2.544934 18 C 1.375826 5.982593 7.793716 6.859202 4.382409 19 C 6.832236 5.042153 4.744895 14.146690 3.860733 20 C 6.783160 4.579374 4.853460 13.434365 3.840038 21 C 6.065502 2.199277 1.324123 12.360947 3.507296 22 C 2.314959 6.420925 7.943117 7.768011 4.753077 23 C 7.360827 5.196047 4.986848 14.384303 4.326838 24 C 2.448988 6.709371 8.678394 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833091 4.039380 26 C 3.734771 7.909873 9.799258 4.832232 6.781737 27 C 2.828018 6.495853 8.632024 4.832472 5.530519 28 C 4.870193 8.771881 10.743091 3.509821 7.876741 29 C 4.212127 7.515990 9.685859 3.509862 6.824104 30 C 5.063493 8.598336 10.693793 2.592089 7.897766 31 C 6.457886 9.732992 11.845817 1.163537 9.214001 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999400 2.717556 4.209043 9.418625 2.165580 34 H 4.022865 3.298845 3.917526 11.048538 2.202771 35 H 2.764394 5.292330 7.051433 9.268786 2.819095 36 H 4.039517 5.460200 6.747552 11.021591 2.763156 37 H 3.252139 6.374534 7.830173 10.137778 3.497060 38 H 3.752382 1.945244 4.033687 9.615343 1.929747 39 H 5.199069 3.496012 4.751684 11.357903 2.709196 40 H 7.576657 5.867246 5.274372 15.005368 4.724257 41 H 7.518834 5.168707 5.456830 13.820766 4.711593 42 H 6.403143 3.227062 2.154185 12.973318 3.908271 43 H 3.358842 7.255806 8.682589 7.738163 5.766176 44 H 7.142384 2.102566 2.149676 12.020193 4.873405 45 H 4.093868 8.330778 10.071769 5.636195 7.082071 46 H 2.452313 5.728217 7.917432 5.653416 4.738582 47 H 5.836969 9.733178 11.646033 3.491064 8.862114 48 H 4.845922 7.644698 9.863866 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404084 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803780 2.523864 3.402086 5.991578 5.401065 22 C 3.912916 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527731 6.982609 5.318039 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153968 6.680270 8.288282 6.583085 4.722116 27 C 5.200666 5.763210 6.971318 5.365776 4.115781 28 C 7.344227 7.807081 9.382639 7.655738 5.970267 29 C 6.562277 7.035368 8.236757 6.632478 5.501298 30 C 7.522331 7.964588 9.362872 7.679868 6.298507 31 C 8.895493 9.287316 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881369 2.131164 3.614703 4.907393 40 H 5.161763 5.049966 3.426967 5.636361 6.479506 41 H 5.623912 5.704603 3.426535 5.379795 7.007020 42 H 4.969452 2.862398 3.711559 6.238415 5.568326 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978360 45 H 6.339650 6.867100 8.570008 6.883399 4.849153 46 H 4.546968 5.148488 6.111429 4.615958 3.709012 47 H 8.285558 8.718971 10.374759 8.627713 6.868254 48 H 7.027570 7.463010 8.476432 6.967881 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090435 6.840393 4.147337 4.709936 22 C 6.648542 7.243177 1.373374 8.011387 8.523864 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085561 25 C 4.602944 4.080657 7.279563 5.198222 4.728677 26 C 9.106648 9.076558 2.508199 10.473416 10.449419 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293003 10.057127 3.777475 11.649525 11.440029 29 C 9.369784 8.619518 3.758545 10.646593 9.979893 30 C 10.414187 9.856197 4.267154 11.731559 11.230807 31 C 11.753776 11.065042 5.695680 13.054214 12.426722 32 H 2.755101 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909148 4.161199 4.713760 4.189095 5.155992 35 H 4.550843 3.809545 4.075211 5.572532 4.968497 36 H 3.362121 2.986569 5.339830 4.148941 3.837233 37 H 4.552750 4.616871 4.323529 5.521846 5.572833 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348079 4.591106 7.109976 3.980722 5.090016 43 H 7.567351 8.279027 2.219691 8.921956 9.548458 44 H 5.483710 4.605623 7.994932 5.958427 5.140002 45 H 9.245806 9.484218 2.740926 10.618045 10.833725 46 H 7.274660 6.488060 2.666037 8.525532 7.850906 47 H 11.234357 11.094292 4.655296 12.600709 12.476572 48 H 9.697083 8.688947 4.628185 10.915314 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711899 8.835111 0.000000 24 C 7.860299 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229729 8.000326 0.000000 26 C 8.956475 3.029917 11.059128 1.403617 9.169628 27 C 7.983304 3.768199 9.669929 1.403621 7.768648 28 C 10.003525 4.411547 12.148268 2.425143 10.004855 29 C 9.139175 4.951282 10.892459 2.426007 8.733137 30 C 10.088726 5.212541 12.075889 2.799650 9.808998 31 C 11.324078 6.617391 13.335235 4.228203 10.894869 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775303 6.101355 4.631382 3.889951 34 H 2.645771 4.497635 5.139724 5.981852 4.132603 35 H 6.304828 4.871554 5.719314 4.864151 6.452137 36 H 5.961846 5.803182 4.322924 6.375287 6.415505 37 H 6.876196 4.697748 5.948901 5.370391 7.496885 38 H 3.671093 5.579703 5.075965 5.536583 3.129198 39 H 4.554382 7.206551 3.375023 7.310001 4.103268 40 H 4.637730 8.530781 2.164090 9.965471 5.932836 41 H 5.519943 9.390088 2.146725 9.746125 5.204042 42 H 1.080769 6.922607 4.803425 8.247881 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778311 8.578903 1.081216 45 H 9.135439 2.738616 11.322612 2.164558 9.573080 46 H 7.325277 4.029016 8.748694 2.148149 7.001410 47 H 10.886380 5.076619 13.148527 3.409852 10.947173 48 H 9.441507 5.892845 11.027412 3.411071 8.806635 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134415 8.076450 7.512776 8.386296 33 H 5.731901 4.911288 6.825837 6.150545 7.008386 34 H 7.024880 6.428257 8.244714 7.741130 8.563297 35 H 6.187818 4.660835 7.125690 5.841473 6.979794 36 H 7.661148 6.340363 8.715526 7.574400 8.680373 37 H 6.510388 5.573779 7.606912 6.818045 7.743770 38 H 6.874906 5.163938 7.722063 6.239964 7.448555 39 H 8.704086 6.881618 9.575456 7.946370 9.241526 40 H 11.150003 10.190680 12.375510 11.514753 12.545684 41 H 11.133078 9.363959 12.047912 10.426414 11.729343 42 H 9.279401 8.531265 10.408380 9.745080 10.622649 43 H 2.927560 4.311151 4.259440 5.312243 5.292622 44 H 9.750880 8.196868 10.477820 9.042870 10.155998 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323262 3.300970 0.000000 34 H 9.926246 2.578026 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501189 4.743113 4.520029 1.775664 37 H 9.049630 2.483864 4.905994 4.855765 1.774300 38 H 8.613748 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310387 4.507693 4.621276 3.491038 40 H 13.895331 4.521077 6.125988 4.662505 6.452584 41 H 12.859455 5.808583 6.569947 6.159439 5.525956 42 H 11.905821 4.726942 3.641032 2.544233 6.711966 43 H 6.626645 5.172323 4.590774 5.263126 5.934272 44 H 11.147546 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842647 5.943529 7.047768 6.647659 46 H 4.597639 5.563058 4.413135 5.916018 3.817502 47 H 2.673705 8.957234 7.720729 9.090640 8.141810 48 H 2.673388 8.041607 6.637223 8.267298 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133985 4.672333 2.394604 0.000000 40 H 4.961068 6.180686 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195809 7.016114 4.496698 5.224841 4.234379 43 H 6.849191 5.674890 6.556679 8.261250 9.376088 44 H 7.091689 8.242648 3.647940 4.459926 6.724310 45 H 7.970155 6.712358 7.409593 9.223246 11.207161 46 H 5.513698 4.974395 4.243019 5.854092 9.416323 47 H 9.700432 8.515541 8.757589 10.637846 13.290390 48 H 7.821899 7.237611 6.324903 7.910476 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989745 0.000000 43 H 10.432981 7.587229 0.000000 44 H 5.409187 4.166874 9.274835 0.000000 45 H 11.589706 9.337872 2.281226 10.236695 0.000000 46 H 8.334680 7.935863 4.777594 7.401113 4.298879 47 H 13.105067 11.246648 4.716158 11.429299 2.459446 48 H 10.351902 10.136496 6.332085 8.996047 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698950931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156365708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3190 617. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001322 -0.000001686 -0.000001289 2 9 0.000000870 -0.000001216 0.000001052 3 9 -0.000000713 0.000000884 0.000002666 4 8 -0.000000484 0.000000803 0.000000666 5 7 0.000000177 -0.000000439 0.000002511 6 7 0.000000082 -0.000000178 -0.000001454 7 7 -0.000000108 0.000000214 0.000002736 8 7 0.000000306 -0.000000599 0.000004241 9 7 -0.000000775 0.000001242 -0.000003414 10 6 -0.000000183 0.000000090 0.000000485 11 6 0.000000154 -0.000000327 -0.000000645 12 6 0.000000494 -0.000000785 0.000001196 13 6 -0.000000306 0.000000198 0.000001252 14 6 -0.000000400 0.000000641 -0.000001226 15 6 0.000000473 -0.000000618 -0.000001245 16 6 0.000000312 -0.000000296 0.000001098 17 6 -0.000000708 0.000001108 0.000001620 18 6 0.000000606 -0.000000661 -0.000001804 19 6 0.000000096 -0.000000183 0.000001853 20 6 -0.000000952 0.000001364 0.000001961 21 6 0.000000584 -0.000000985 0.000003113 22 6 0.000001066 -0.000001595 -0.000001916 23 6 -0.000000542 0.000000623 0.000002336 24 6 0.000000197 -0.000000284 -0.000002225 25 6 -0.000000198 0.000000276 0.000003478 26 6 0.000000607 -0.000000746 -0.000002777 27 6 -0.000000347 0.000000547 -0.000001893 28 6 0.000000369 -0.000000267 -0.000003348 29 6 -0.000000495 0.000000975 -0.000002171 30 6 -0.000000214 0.000000508 -0.000002815 31 6 -0.000000839 0.000000804 -0.000003032 32 1 0.000000536 -0.000000734 -0.000000574 33 1 0.000000587 -0.000000825 0.000000874 34 1 0.000000983 -0.000001319 0.000001118 35 1 -0.000000746 0.000001060 -0.000001317 36 1 -0.000000571 0.000000840 -0.000000886 37 1 -0.000000210 0.000000347 -0.000002089 38 1 -0.000000599 0.000000788 0.000001274 39 1 -0.000001218 0.000001616 0.000001323 40 1 0.000000457 -0.000000687 0.000001986 41 1 -0.000001472 0.000002010 0.000002267 42 1 0.000001082 -0.000001518 0.000003025 43 1 0.000001516 -0.000002123 -0.000002213 44 1 -0.000000595 0.000000753 0.000004230 45 1 0.000001075 -0.000001411 -0.000003045 46 1 -0.000000673 0.000000918 -0.000001451 47 1 0.000000548 -0.000000731 -0.000003577 48 1 -0.000001155 0.000001605 -0.000001959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001464 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 0.000000050 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= -4.64D-11 DEPred=-9.46D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.88954782D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 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D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.062320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632767 2.627176 2 9 0 -3.562666 -1.018529 1.751292 3 9 0 -6.953577 -0.906312 -1.481026 4 8 0 -0.769906 0.275831 -1.203393 5 7 0 -2.139068 1.986197 0.764165 6 7 0 1.556398 -1.068321 0.257606 7 7 0 -1.855474 2.696758 -0.349136 8 7 0 -3.726702 3.486133 0.631604 9 7 0 8.613823 0.927497 -1.746063 10 6 0 -1.497876 -0.216062 -0.101643 11 6 0 -0.873036 -1.582417 0.305175 12 6 0 -1.382081 0.793758 1.068277 13 6 0 -2.971753 -0.418640 -0.466336 14 6 0 -0.802250 -2.536120 -0.888750 15 6 0 0.489378 -1.405788 0.914327 16 6 0 -3.934346 -0.803649 0.467639 17 6 0 -3.417763 -0.207995 -1.772170 18 6 0 2.655996 -0.964086 1.077920 19 6 0 -5.274479 -0.974195 0.158656 20 6 0 -4.752300 -0.367945 -2.134262 21 6 0 -3.261239 2.458854 1.325393 22 6 0 2.411949 -1.233465 2.402319 23 6 0 -5.660309 -0.748655 -1.156164 24 6 0 3.943150 -0.572106 0.491540 25 6 0 -2.836369 3.584688 -0.383222 26 6 0 5.139643 -0.644914 1.221774 27 6 0 3.983067 -0.109461 -0.833043 28 6 0 6.342575 -0.258771 0.652487 29 6 0 5.180612 0.277841 -1.414186 30 6 0 6.368015 0.206142 -0.671392 31 6 0 7.605762 0.603537 -1.263694 32 1 0 -1.530970 -2.008812 1.069279 33 1 0 -0.331609 1.063826 1.198913 34 1 0 -1.765754 0.383471 2.000976 35 1 0 -0.133824 -2.135120 -1.652083 36 1 0 -1.794008 -2.674781 -1.327225 37 1 0 -0.424396 -3.511127 -0.570275 38 1 0 -0.985537 1.225463 -1.277841 39 1 0 -2.686362 0.083539 -2.517733 40 1 0 -5.988706 -1.269905 0.918381 41 1 0 -5.088722 -0.202473 -3.152011 42 1 0 -3.687373 2.035962 2.224077 43 1 0 3.095248 -1.209096 3.239878 44 1 0 -2.900810 4.328139 -1.165626 45 1 0 5.137248 -1.017159 2.241218 46 1 0 3.057642 -0.056218 -1.396390 47 1 0 7.264180 -0.319429 1.222297 48 1 0 5.204298 0.637497 -2.437927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771164 4.686017 0.000000 4 O 4.545587 4.266736 6.301772 0.000000 5 N 4.998319 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332765 8.687276 3.058260 4.821115 7 N 5.869732 4.596701 6.344599 2.787310 1.350838 8 N 7.094561 4.644631 5.845468 4.734543 2.188142 9 N 9.345224 12.817386 15.677278 9.421971 11.092644 10 C 3.815756 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105372 6.373431 2.395725 3.814251 12 C 3.593710 2.916478 6.358518 2.409043 1.444791 13 C 4.998391 2.372113 4.137916 2.423566 2.826789 14 C 3.952756 4.110086 6.391079 2.829685 4.997056 15 C 1.749179 4.155664 7.834844 2.983015 4.293814 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233267 3.618390 3.615853 2.751135 3.589225 18 C 2.536732 6.255250 9.944619 4.298673 5.638728 19 C 6.554763 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557615 21 C 5.884002 3.516311 5.730069 4.167384 1.340765 22 C 1.712524 6.013823 10.143988 5.040172 5.810467 23 C 7.505985 3.595308 1.342733 4.996784 4.854505 24 C 3.975731 7.623880 11.078871 5.079832 6.603985 25 C 7.016532 5.125746 6.190772 3.986413 2.087559 26 C 4.702747 8.726406 12.394331 6.453835 7.753179 27 C 4.966853 8.027657 10.984764 4.782924 6.665087 28 C 6.077124 9.994919 13.481797 7.370039 8.774430 29 C 6.285558 9.388596 12.192015 5.954251 7.825689 30 C 6.759505 10.295030 13.392456 7.158058 8.809079 31 C 8.184049 11.681396 14.639031 8.382293 10.049162 32 H 2.797429 2.360845 6.092966 3.311170 4.052526 33 H 3.241491 3.883433 7.410397 2.565952 2.075254 34 H 3.293367 2.292780 6.379764 3.357272 2.058591 35 H 4.400761 4.958497 6.931686 2.533497 5.181169 36 H 4.822409 3.917727 5.456399 3.125737 5.120321 37 H 3.893479 4.631572 7.088353 3.855032 5.911125 38 H 5.145104 4.566480 6.340603 0.976647 2.465591 39 H 6.426987 4.495224 4.501521 2.331796 3.832818 40 H 6.972951 2.577325 2.611576 5.841840 5.044373 41 H 8.347111 5.199728 2.601012 4.762149 5.369094 42 H 5.780821 3.093379 5.749161 4.832931 2.128630 43 H 2.449391 6.824956 11.106642 6.073473 6.613404 44 H 7.958205 6.126445 6.627509 4.578578 3.128744 45 H 4.435290 8.713698 12.651302 6.959284 8.009158 46 H 4.893374 7.393403 10.047603 3.846768 5.987090 47 H 6.780743 10.862282 14.484372 8.413373 9.692619 48 H 7.109463 9.856553 12.292801 6.111137 8.123879 6 7 8 9 10 6 N 0.000000 7 N 5.117111 0.000000 8 N 6.985276 2.255318 0.000000 9 N 7.602975 10.709243 12.825307 0.000000 10 C 3.191237 2.945106 4.383100 10.308167 0.000000 11 C 2.483687 4.438991 5.825819 10.025355 1.556551 12 C 3.572000 2.419622 3.596778 10.385399 1.549793 13 C 4.631449 3.311422 4.125854 11.733514 1.531780 14 C 3.005293 5.365024 6.865234 10.069462 2.546783 15 C 1.297573 4.891376 6.464222 8.861630 2.529194 16 C 5.501130 4.152311 4.297934 12.859001 2.570161 17 C 5.440811 3.592125 4.418162 12.085077 2.544934 18 C 1.375826 5.982611 7.793747 6.859203 4.382415 19 C 6.832242 5.042157 4.744873 14.146707 3.860733 20 C 6.783158 4.579376 4.853430 13.434364 3.840038 21 C 6.065539 2.199277 1.324123 12.361068 3.507287 22 C 2.314959 6.420908 7.943116 7.768015 4.753069 23 C 7.360828 5.196050 4.986821 14.384308 4.326838 24 C 2.448988 6.709415 8.678454 5.391740 5.484833 25 C 6.430985 1.323532 1.353617 11.833212 4.039376 26 C 3.734775 7.909880 9.799283 4.832231 6.781741 27 C 2.828012 6.495967 8.632151 4.832472 5.530555 28 C 4.870195 8.771910 10.743141 3.509820 7.876751 29 C 4.212122 7.516116 9.686002 3.509862 6.824141 30 C 5.063492 8.598418 10.693898 2.592089 7.897791 31 C 6.457885 9.733086 11.845938 1.163537 9.214028 32 H 3.327938 4.925403 5.933567 10.930000 2.141520 33 H 2.999446 2.717552 4.209047 9.418717 2.165580 34 H 4.022901 3.298845 3.917527 11.048615 2.202773 35 H 2.764384 5.292333 7.051417 9.268753 2.819093 36 H 4.039507 5.460207 6.747531 11.021560 2.763158 37 H 3.252112 6.374537 7.830159 10.137715 3.497060 38 H 3.752396 1.945248 4.033682 9.615391 1.929747 39 H 5.199067 3.496012 4.751660 11.357902 2.709197 40 H 7.576665 5.867250 5.274353 15.005389 4.724256 41 H 7.518830 5.168707 5.456798 13.820755 4.711593 42 H 6.403180 3.227062 2.154185 12.973439 3.908258 43 H 3.358842 7.255782 8.682585 7.738172 5.766166 44 H 7.142414 2.102567 2.149676 12.020319 4.873402 45 H 4.093876 8.330743 10.071749 5.636193 7.082064 46 H 2.452303 5.728379 7.917596 5.653417 4.738634 47 H 5.836973 9.733184 11.646060 3.491063 8.862117 48 H 4.845915 7.644867 9.864052 3.491079 7.148840 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060866 0.000000 15 C 1.502810 2.892069 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395395 3.827698 4.486807 17 C 3.560903 3.635333 1.395886 3.611302 4.890575 18 C 3.665179 4.404110 5.861211 4.277681 2.217227 19 C 4.445684 4.370793 2.449858 4.851547 5.829182 20 C 4.740727 4.792096 2.440266 4.674953 6.151928 21 C 4.803773 2.523864 3.402068 5.991563 5.401071 22 C 3.912915 4.503773 6.154459 4.781122 2.437231 23 C 5.074314 5.062649 2.795194 5.183366 6.522072 24 C 4.924541 5.527775 6.982618 5.318024 3.578032 25 C 5.570237 3.465703 4.006479 6.469737 6.135885 26 C 6.153972 6.680287 8.288285 6.583090 4.722120 27 C 5.200661 5.763301 6.971340 5.365728 4.115778 28 C 7.344229 7.807113 9.382645 7.655734 5.970269 29 C 6.562272 7.035463 8.236781 6.632428 5.501295 30 C 7.522329 7.964655 9.362887 7.679840 6.298507 31 C 8.895491 9.287389 10.656662 8.982911 7.708701 32 H 1.094781 2.806522 2.638676 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188013 2.618015 34 H 2.745433 1.088792 2.861021 4.219345 3.076991 35 H 2.163972 4.187700 3.522235 1.090996 2.739848 36 H 2.169373 4.235431 2.686705 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786092 3.728868 39 H 3.745981 3.881369 2.131165 3.614703 4.907388 40 H 5.161760 5.049967 3.426967 5.636342 6.479511 41 H 5.623912 5.704602 3.426534 5.379786 7.007016 42 H 4.969441 2.862396 3.711537 6.238395 5.568334 43 H 4.949659 5.364117 7.153274 5.830699 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339660 6.867086 8.570004 6.883428 4.849161 46 H 4.546958 5.148609 6.111460 4.615883 3.709006 47 H 8.285562 8.718988 10.374760 8.627719 6.868257 48 H 7.027561 7.463128 8.476462 6.967813 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620483 6.751684 0.000000 19 C 1.385826 2.786134 7.983583 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439876 4.090413 6.840427 4.147317 4.709912 22 C 6.648548 7.243168 1.373374 8.011394 8.523859 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880935 7.709734 1.467738 9.232398 9.085559 25 C 4.602937 4.080642 7.279586 5.198214 4.728662 26 C 9.106657 9.076552 2.508200 10.473423 10.449414 27 C 8.053515 7.460828 2.478564 9.350583 8.835532 28 C 10.293015 10.057123 3.777476 11.649534 11.440024 29 C 9.369811 8.619527 3.758545 10.646613 9.979895 30 C 10.414207 9.856199 4.267155 11.731575 11.230805 31 C 11.753798 11.065045 5.695680 13.054230 12.426720 32 H 2.755105 3.857040 4.315346 3.989176 4.830330 33 H 4.123341 4.468692 3.612873 5.446800 5.718613 34 H 2.909153 4.161201 4.713790 4.189100 5.155995 35 H 4.550825 3.809526 4.075209 5.572509 4.968474 36 H 3.362100 2.986568 5.339826 4.148917 3.837225 37 H 4.552741 4.616869 4.323515 5.521836 5.572828 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355147 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651581 1.083857 3.414801 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348054 4.591081 7.110014 3.980693 5.089986 43 H 7.567357 8.279018 2.219692 8.921964 9.548452 44 H 5.483704 4.605611 7.994952 5.958421 5.139988 45 H 9.245809 9.484210 2.740928 10.618050 10.833719 46 H 7.274692 6.488074 2.666037 8.525555 7.850912 47 H 11.234366 11.094285 4.655296 12.600716 12.476564 48 H 9.697115 8.688960 4.628184 10.915337 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711876 8.835112 0.000000 24 C 7.860360 2.536346 9.745385 0.000000 25 C 2.089828 7.649751 5.229717 8.000377 0.000000 26 C 8.956503 3.029916 11.059129 1.403617 9.169642 27 C 7.983424 3.768204 9.669937 1.403621 7.768770 28 C 10.003576 4.411548 12.148269 2.425144 10.004893 29 C 9.139308 4.951287 10.892467 2.426007 8.733276 30 C 10.088825 5.212545 12.075894 2.799651 9.809093 31 C 11.324190 6.617395 13.335240 4.228204 10.894980 32 H 4.797860 4.233766 4.857163 5.688928 5.924616 33 H 3.247281 3.775294 6.101354 4.631438 3.889952 34 H 2.645771 4.497640 5.139728 5.981899 4.132604 35 H 6.304814 4.871562 5.719289 4.864139 6.452128 36 H 5.961825 5.803186 4.322905 6.375275 6.415498 37 H 6.876185 4.697756 5.948892 5.370359 7.496880 38 H 3.671089 5.579679 5.075967 5.536598 3.129196 39 H 4.554363 7.206538 3.375023 7.309995 4.103253 40 H 4.637713 8.530792 2.164090 9.965485 5.932830 41 H 5.519918 9.390080 2.146725 9.746118 5.204025 42 H 1.080769 6.922619 4.803395 8.247944 3.149725 43 H 7.584461 1.081201 9.808006 2.945854 8.443418 44 H 3.135173 8.478626 5.778301 8.578951 1.081216 45 H 9.135425 2.738612 11.322612 2.164559 9.573049 46 H 7.325431 4.029021 8.748705 2.148149 7.001576 47 H 10.886411 5.076618 13.148526 3.409852 10.947188 48 H 9.441676 5.892851 11.027422 3.411071 8.806820 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810327 6.134408 8.076452 7.512770 8.386293 33 H 5.731921 4.911402 6.825875 6.150661 7.008468 34 H 7.024902 6.428342 8.244749 7.741220 8.563363 35 H 6.187829 4.660784 7.125691 5.841421 6.979768 36 H 7.661154 6.340322 8.715523 7.574356 8.680349 37 H 6.510388 5.573698 7.606896 6.817960 7.743717 38 H 6.874898 5.164000 7.722068 6.240030 7.448592 39 H 8.704075 6.881622 9.575447 7.946374 9.241523 40 H 11.150015 10.190701 12.375524 11.514776 12.545702 41 H 11.133068 9.363953 12.047901 10.426407 11.729333 42 H 9.279435 8.531381 10.408436 9.745209 10.622749 43 H 2.927558 4.311160 4.259442 5.312253 5.292630 44 H 9.750889 8.196992 10.477855 9.043013 10.156094 45 H 1.085282 3.406924 2.133549 3.878258 3.390361 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323350 3.300966 0.000000 34 H 9.926319 2.578022 1.778471 0.000000 35 H 8.219019 3.061663 4.289586 4.727720 0.000000 36 H 9.955254 2.501186 4.743117 4.520025 1.775663 37 H 9.049571 2.483867 4.905999 4.855766 1.774300 38 H 8.613792 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310396 4.507691 4.621278 3.491024 40 H 13.895352 4.521080 6.125989 4.662509 6.452560 41 H 12.859445 5.808592 6.569945 6.159442 5.525932 42 H 11.905934 4.726926 3.641039 2.544233 6.711948 43 H 6.626653 5.172324 4.590758 5.263125 5.934282 44 H 11.147660 6.857712 4.779914 5.184220 7.047451 45 H 4.583080 6.842657 5.943509 7.047760 6.647693 46 H 4.597639 5.563048 4.413288 5.916127 3.817416 47 H 2.673705 8.957237 7.720748 9.090661 8.141822 48 H 2.673388 8.041597 6.637366 8.267407 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983462 4.821910 0.000000 39 H 3.133997 4.672335 2.394604 0.000000 40 H 4.961039 6.180673 6.006825 4.954207 0.000000 41 H 4.505252 6.274432 4.731558 2.501088 4.303193 42 H 6.195778 7.016097 4.496693 5.224819 4.234352 43 H 6.849196 5.674901 6.556651 8.261235 9.376101 44 H 7.091686 8.242644 3.647940 4.459912 6.724306 45 H 7.970182 6.712395 7.409563 9.223233 11.207169 46 H 5.513634 4.974279 4.243119 5.854103 9.416348 47 H 9.700439 8.515542 8.757581 10.637834 13.290401 48 H 7.821837 7.237500 6.324995 7.910485 11.840031 41 42 43 44 45 41 H 0.000000 42 H 5.989715 0.000000 43 H 10.432972 7.587239 0.000000 44 H 5.409171 4.166875 9.274813 0.000000 45 H 11.589698 9.337868 2.281211 10.236659 0.000000 46 H 8.334677 7.936007 4.777606 7.401283 4.298879 47 H 13.105054 11.246686 4.716157 11.429309 2.459444 48 H 10.351895 10.136656 6.332098 8.996242 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1693022245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1150436325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001151 -0.000001822 -0.000001640 2 9 0.000000783 -0.000001194 0.000000985 3 9 -0.000000612 0.000000873 0.000002738 4 8 -0.000000721 0.000000699 0.000000395 5 7 0.000000582 -0.000000723 0.000002074 6 7 0.000000237 -0.000000156 -0.000001369 7 7 -0.000000247 0.000000137 0.000002548 8 7 0.000000223 -0.000000282 0.000003774 9 7 -0.000000803 0.000001239 -0.000003425 10 6 0.000000244 -0.000000072 0.000000758 11 6 0.000000196 -0.000000040 -0.000000509 12 6 0.000000522 -0.000000611 0.000001184 13 6 -0.000000034 0.000000372 0.000000930 14 6 -0.000000344 0.000000401 -0.000001340 15 6 0.000000408 -0.000000592 -0.000000865 16 6 0.000000089 -0.000000490 0.000001767 17 6 -0.000000989 0.000001123 0.000001301 18 6 0.000000341 -0.000000770 -0.000001934 19 6 0.000000123 -0.000000169 0.000001887 20 6 -0.000001058 0.000001288 0.000002111 21 6 0.000000655 -0.000000830 0.000003280 22 6 0.000001280 -0.000001523 -0.000001844 23 6 -0.000000482 0.000000798 0.000001932 24 6 0.000000353 -0.000000304 -0.000002151 25 6 -0.000000307 0.000000130 0.000004164 26 6 0.000000687 -0.000000777 -0.000002814 27 6 -0.000000413 0.000000680 -0.000002074 28 6 0.000000230 -0.000000481 -0.000002919 29 6 -0.000000728 0.000000955 -0.000002176 30 6 -0.000000277 0.000000543 -0.000002950 31 6 -0.000000618 0.000000926 -0.000003106 32 1 0.000000550 -0.000000738 -0.000000591 33 1 0.000000510 -0.000000768 0.000000906 34 1 0.000000873 -0.000001411 0.000001094 35 1 -0.000000730 0.000001094 -0.000001311 36 1 -0.000000598 0.000000838 -0.000000897 37 1 -0.000000236 0.000000381 -0.000002074 38 1 -0.000000602 0.000000861 0.000001339 39 1 -0.000001090 0.000001609 0.000001384 40 1 0.000000448 -0.000000687 0.000002020 41 1 -0.000001460 0.000001993 0.000002300 42 1 0.000000944 -0.000001505 0.000003188 43 1 0.000001605 -0.000002085 -0.000002227 44 1 -0.000000555 0.000000664 0.000004236 45 1 0.000001040 -0.000001467 -0.000003039 46 1 -0.000000615 0.000000956 -0.000001422 47 1 0.000000603 -0.000000754 -0.000003587 48 1 -0.000001156 0.000001688 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001468 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 0.000000071 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= -1.65D-10 DEPred=-3.06D-11 R= 5.38D+00 Trust test= 5.38D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.47239211D-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: 0.42478 0.57522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 -0.00000 0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 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0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 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D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00001 0.00000 0.00001 3.00617 D9 0.01312 0.00000 -0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01162 D11 1.06835 0.00000 0.00000 0.00000 0.00001 1.06835 D12 3.13618 0.00000 0.00001 0.00000 0.00001 3.13618 D13 1.94722 0.00000 0.00001 0.00000 0.00001 1.94724 D14 -2.25600 0.00000 0.00001 0.00000 0.00001 -2.25598 D15 -0.18817 0.00000 0.00001 0.00000 0.00001 -0.18815 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99385 -0.00000 -0.00001 -0.00000 -0.00001 -2.99386 D19 0.15642 -0.00000 -0.00001 -0.00000 -0.00001 0.15641 D20 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 0.00000 0.00000 -0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D24 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 0.00000 0.00000 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-0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 -0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 -0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D89 -2.96787 0.00000 0.00003 -0.00000 0.00003 -2.96784 D90 0.17576 0.00000 0.00003 -0.00000 0.00003 0.17578 D91 0.18827 0.00000 0.00003 -0.00000 0.00003 0.18830 D92 -2.95129 0.00000 0.00003 -0.00000 0.00003 -2.95126 D93 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 -0.00000 0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.795388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632803 2.627171 2 9 0 -3.562660 -1.018509 1.751303 3 9 0 -6.953589 -0.906298 -1.480996 4 8 0 -0.769909 0.275802 -1.203413 5 7 0 -2.139044 1.986197 0.764138 6 7 0 1.556391 -1.068329 0.257607 7 7 0 -1.855454 2.696743 -0.349174 8 7 0 -3.726659 3.486154 0.631581 9 7 0 8.613804 0.927563 -1.746036 10 6 0 -1.497874 -0.216076 -0.101653 11 6 0 -0.873041 -1.582430 0.305175 12 6 0 -1.382066 0.793755 1.068256 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802260 -2.536144 -0.888743 15 6 0 0.489374 -1.405805 0.914327 16 6 0 -3.934346 -0.803639 0.467650 17 6 0 -3.417771 -0.208013 -1.772168 18 6 0 2.655991 -0.964101 1.077920 19 6 0 -5.274482 -0.974177 0.158676 20 6 0 -4.752312 -0.367956 -2.134251 21 6 0 -3.261201 2.458876 1.325375 22 6 0 2.411948 -1.233496 2.402316 23 6 0 -5.660318 -0.748648 -1.156144 24 6 0 3.943142 -0.572107 0.491543 25 6 0 -2.836337 3.584687 -0.383256 26 6 0 5.139641 -0.644952 1.221766 27 6 0 3.983050 -0.109410 -0.833021 28 6 0 6.342570 -0.258791 0.652484 29 6 0 5.180593 0.277910 -1.414158 30 6 0 6.368001 0.206174 -0.671377 31 6 0 7.605745 0.603589 -1.263672 32 1 0 -1.530978 -2.008816 1.069282 33 1 0 -0.331590 1.063815 1.198885 34 1 0 -1.765737 0.383478 2.000961 35 1 0 -0.133829 -2.135153 -1.652077 36 1 0 -1.794018 -2.674800 -1.327219 37 1 0 -0.424414 -3.511151 -0.570259 38 1 0 -0.985534 1.225435 -1.277868 39 1 0 -2.686372 0.083508 -2.517738 40 1 0 -5.988707 -1.269874 0.918409 41 1 0 -5.088739 -0.202492 -3.152000 42 1 0 -3.687330 2.036000 2.224069 43 1 0 3.095248 -1.209132 3.239874 44 1 0 -2.900777 4.328130 -1.165667 45 1 0 5.137251 -1.017240 2.241194 46 1 0 3.057621 -0.056140 -1.396358 47 1 0 7.264179 -0.319477 1.222284 48 1 0 5.204273 0.637606 -2.437885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545605 4.266737 6.301771 0.000000 5 N 4.998339 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058257 4.821093 7 N 5.869755 4.596700 6.344597 2.787308 1.350838 8 N 7.094580 4.644639 5.845486 4.734547 2.188142 9 N 9.345222 12.817365 15.677277 9.421958 11.092584 10 C 3.815767 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593729 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952747 4.110093 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983021 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255240 9.944618 4.298678 5.638712 19 C 6.554761 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884019 3.516319 5.730083 4.167388 1.340765 22 C 1.712524 6.013815 10.143986 5.040186 5.810471 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623866 11.078870 5.079831 6.603954 25 C 7.016554 5.125749 6.190779 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453841 7.753168 27 C 4.966852 8.027636 10.984762 4.782907 6.665022 28 C 6.077123 9.994906 13.481797 7.370040 8.774406 29 C 6.285556 9.388574 12.192013 5.954233 7.825618 30 C 6.759503 10.295011 13.392455 7.158049 8.809029 31 C 8.184048 11.681376 14.639030 8.382282 10.049106 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241515 3.883433 7.410397 2.565955 2.075255 34 H 3.293382 2.292778 6.379761 3.357273 2.058590 35 H 4.400751 4.958505 6.931702 2.533496 5.181169 36 H 4.822402 3.917740 5.456411 3.125728 5.120323 37 H 3.893461 4.631576 7.088359 3.855031 5.911126 38 H 5.145124 4.566480 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832820 40 H 6.972946 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780835 3.093392 5.749180 4.832936 2.128630 43 H 2.449392 6.824948 11.106640 6.073489 6.613411 44 H 7.958228 6.126448 6.627516 4.578579 3.128744 45 H 4.435289 8.713693 12.651301 6.959297 8.009169 46 H 4.893373 7.393378 10.047600 3.846738 5.987003 47 H 6.780742 10.862272 14.484372 8.413379 9.692607 48 H 7.109461 9.856527 12.292798 6.111110 8.123789 6 7 8 9 10 6 N 0.000000 7 N 5.117092 0.000000 8 N 6.985255 2.255318 0.000000 9 N 7.602976 10.709182 12.825228 0.000000 10 C 3.191228 2.945105 4.383107 10.308149 0.000000 11 C 2.483687 4.438990 5.825824 10.025356 1.556551 12 C 3.571979 2.419622 3.596779 10.385353 1.549793 13 C 4.631445 3.311421 4.125866 11.733503 1.531781 14 C 3.005301 5.365022 6.865244 10.069482 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501124 4.152309 4.297946 12.858986 2.570162 17 C 5.440811 3.592124 4.418178 12.085074 2.544934 18 C 1.375826 5.982600 7.793729 6.859202 4.382411 19 C 6.832238 5.042155 4.744887 14.146697 3.860733 20 C 6.783159 4.579374 4.853448 13.434364 3.840038 21 C 6.065517 2.199277 1.324123 12.360996 3.507293 22 C 2.314959 6.420918 7.943116 7.768013 4.753074 23 C 7.360827 5.196048 4.986838 14.384304 4.326838 24 C 2.448988 6.709389 8.678418 5.391739 5.484824 25 C 6.430965 1.323532 1.353616 11.833140 4.039379 26 C 3.734773 7.909875 9.799267 4.832231 6.781738 27 C 2.828015 6.495901 8.632077 4.832472 5.530534 28 C 4.870194 8.771892 10.743110 3.509820 7.876744 29 C 4.212125 7.516043 9.685918 3.509862 6.824119 30 C 5.063493 8.598369 10.693836 2.592089 7.897776 31 C 6.457885 9.733030 11.845866 1.163537 9.214012 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999419 2.717554 4.209044 9.418662 2.165580 34 H 4.022880 3.298845 3.917526 11.048570 2.202772 35 H 2.764390 5.292331 7.051427 9.268772 2.819094 36 H 4.039513 5.460203 6.747544 11.021578 2.763157 37 H 3.252128 6.374535 7.830168 10.137752 3.497060 38 H 3.752388 1.945246 4.033685 9.615362 1.929747 39 H 5.199068 3.496011 4.751675 11.357902 2.709196 40 H 7.576661 5.867248 5.274366 15.005376 4.724257 41 H 7.518832 5.168706 5.456817 13.820761 4.711593 42 H 6.403158 3.227062 2.154185 12.973367 3.908266 43 H 3.358842 7.255796 8.682587 7.738167 5.766172 44 H 7.142396 2.102567 2.149676 12.020243 4.873404 45 H 4.093872 8.330762 10.071758 5.636194 7.082067 46 H 2.452309 5.728286 7.917502 5.653416 4.738604 47 H 5.836971 9.733179 11.646042 3.491063 8.862115 48 H 4.845919 7.644769 9.863944 3.491079 7.148813 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827707 4.486805 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851556 5.829180 20 C 4.740727 4.792097 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401068 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183375 6.522072 24 C 4.924541 5.527749 6.982613 5.318033 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153970 6.680277 8.288283 6.583087 4.722118 27 C 5.200664 5.763248 6.971327 5.365756 4.115779 28 C 7.344228 7.807093 9.382641 7.655737 5.970268 29 C 6.562275 7.035408 8.236767 6.632457 5.501297 30 C 7.522330 7.964616 9.362878 7.679856 6.298507 31 C 8.895492 9.287346 10.656651 8.982930 7.708701 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861019 4.219345 3.076985 35 H 2.163972 4.187698 3.522244 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623913 5.704603 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711551 6.238407 5.568330 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339654 6.867093 8.570006 6.883412 4.849157 46 H 4.546964 5.148540 6.111442 4.615926 3.709009 47 H 8.285560 8.718977 10.374759 8.627716 6.868256 48 H 7.027566 7.463060 8.476444 6.967852 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090426 6.840407 4.147330 4.709927 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602942 4.080651 7.279572 5.198220 4.728671 26 C 9.106652 9.076555 2.508199 10.473419 10.449417 27 C 8.053500 7.460823 2.478564 9.350572 8.835531 28 C 10.293008 10.057125 3.777475 11.649529 11.440027 29 C 9.369795 8.619522 3.758545 10.646601 9.979894 30 C 10.414195 9.856198 4.267154 11.731566 11.230805 31 C 11.753785 11.065043 5.695680 13.054220 12.426720 32 H 2.755102 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612854 5.446800 5.718614 34 H 2.909150 4.161199 4.713773 4.189097 5.155993 35 H 4.550836 3.809537 4.075210 5.572523 4.968488 36 H 3.362112 2.986569 5.339828 4.148931 3.837230 37 H 4.552746 4.616871 4.323523 5.521842 5.572831 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591096 7.109992 3.980712 5.090004 43 H 7.567354 8.279023 2.219692 8.921960 9.548456 44 H 5.483708 4.605618 7.994940 5.958425 5.139997 45 H 9.245807 9.484215 2.740927 10.618047 10.833723 46 H 7.274674 6.488066 2.666037 8.525542 7.850909 47 H 11.234360 11.094289 4.655296 12.600711 12.476568 48 H 9.697096 8.688952 4.628185 10.915323 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711890 8.835111 0.000000 24 C 7.860324 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229724 8.000346 0.000000 26 C 8.956485 3.029916 11.059128 1.403617 9.169632 27 C 7.983354 3.768201 9.669932 1.403621 7.768699 28 C 10.003545 4.411548 12.148268 2.425143 10.004869 29 C 9.139231 4.951285 10.892463 2.426007 8.733195 30 C 10.088767 5.212542 12.075891 2.799651 9.809036 31 C 11.324123 6.617392 13.335237 4.228203 10.894914 32 H 4.797868 4.233765 4.857159 5.688928 5.924619 33 H 3.247278 3.775299 6.101354 4.631405 3.889951 34 H 2.645771 4.497638 5.139726 5.981872 4.132603 35 H 6.304823 4.871557 5.719304 4.864146 6.452134 36 H 5.961838 5.803183 4.322916 6.375282 6.415502 37 H 6.876192 4.697751 5.948897 5.370378 7.496883 38 H 3.671092 5.579693 5.075966 5.536589 3.129197 39 H 4.554374 7.206546 3.375023 7.309998 4.103262 40 H 4.637724 8.530786 2.164090 9.965477 5.932835 41 H 5.519933 9.390085 2.146725 9.746122 5.204035 42 H 1.080769 6.922612 4.803414 8.247907 3.149725 43 H 7.584460 1.081201 9.808005 2.945852 8.443428 44 H 3.135173 8.478634 5.778308 8.578922 1.081216 45 H 9.135431 2.738614 11.322612 2.164559 9.573065 46 H 7.325343 4.029018 8.748699 2.148149 7.001481 47 H 10.886391 5.076619 13.148526 3.409852 10.947177 48 H 9.441578 5.892848 11.027416 3.411071 8.806713 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731909 4.911336 6.825852 6.150594 7.008420 34 H 7.024889 6.428293 8.244728 7.741168 8.563324 35 H 6.187823 4.660813 7.125691 5.841451 6.979783 36 H 7.661151 6.340345 8.715525 7.574381 8.680363 37 H 6.510389 5.573745 7.606906 6.818009 7.743748 38 H 6.874902 5.163964 7.722065 6.239992 7.448570 39 H 8.704081 6.881620 9.575452 7.946372 9.241525 40 H 11.150008 10.190688 12.375516 11.514763 12.545691 41 H 11.133074 9.363956 12.047907 10.426411 11.729338 42 H 9.279414 8.531314 10.408402 9.745134 10.622690 43 H 2.927559 4.311155 4.259440 5.312247 5.292626 44 H 9.750882 8.196920 10.477832 9.042929 10.156037 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323298 3.300968 0.000000 34 H 9.926276 2.578025 1.778472 0.000000 35 H 8.219036 3.061663 4.289580 4.727718 0.000000 36 H 9.955271 2.501188 4.743115 4.520027 1.775663 37 H 9.049605 2.483865 4.905996 4.855765 1.774300 38 H 8.613766 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310391 4.507693 4.621276 3.491032 40 H 13.895340 4.521078 6.125989 4.662506 6.452574 41 H 12.859450 5.808587 6.569946 6.159440 5.525946 42 H 11.905867 4.726936 3.641035 2.544233 6.711959 43 H 6.626648 5.172324 4.590767 5.263126 5.934276 44 H 11.147592 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842651 5.943519 7.047764 6.647674 46 H 4.597639 5.563053 4.413200 5.916065 3.817465 47 H 2.673705 8.957235 7.720736 9.090648 8.141815 48 H 2.673388 8.041603 6.637283 8.267344 6.066384 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133990 4.672334 2.394604 0.000000 40 H 4.961056 6.180681 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195797 7.016108 4.496696 5.224833 4.234369 43 H 6.849193 5.674894 6.556667 8.261244 9.376094 44 H 7.091688 8.242646 3.647940 4.459920 6.724309 45 H 7.970167 6.712375 7.409580 9.223240 11.207164 46 H 5.513670 4.974345 4.243061 5.854097 9.416334 47 H 9.700436 8.515543 8.757584 10.637840 13.290395 48 H 7.821872 7.237564 6.324942 7.910479 11.840016 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432977 7.587233 0.000000 44 H 5.409180 4.166874 9.274825 0.000000 45 H 11.589703 9.337869 2.281219 10.236678 0.000000 46 H 8.334678 7.935925 4.777599 7.401185 4.298879 47 H 13.105061 11.246662 4.716157 11.429300 2.459446 48 H 10.351899 10.136563 6.332091 8.996129 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696296037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153710574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001270 -0.000001738 -0.000001402 2 9 0.000000845 -0.000001211 0.000001060 3 9 -0.000000681 0.000000881 0.000002689 4 8 -0.000000560 0.000000757 0.000000556 5 7 0.000000222 -0.000000537 0.000002437 6 7 0.000000150 -0.000000172 -0.000001440 7 7 -0.000000110 0.000000202 0.000002640 8 7 0.000000260 -0.000000544 0.000004157 9 7 -0.000000847 0.000001211 -0.000003391 10 6 -0.000000051 0.000000020 0.000000605 11 6 0.000000151 -0.000000225 -0.000000635 12 6 0.000000518 -0.000000744 0.000001203 13 6 -0.000000228 0.000000260 0.000001135 14 6 -0.000000376 0.000000567 -0.000001274 15 6 0.000000464 -0.000000601 -0.000001097 16 6 0.000000226 -0.000000349 0.000001259 17 6 -0.000000790 0.000001111 0.000001541 18 6 0.000000507 -0.000000699 -0.000001873 19 6 0.000000111 -0.000000179 0.000001865 20 6 -0.000000979 0.000001340 0.000002008 21 6 0.000000634 -0.000000921 0.000003145 22 6 0.000001131 -0.000001569 -0.000001864 23 6 -0.000000528 0.000000675 0.000002228 24 6 0.000000281 -0.000000288 -0.000002190 25 6 -0.000000225 0.000000239 0.000003672 26 6 0.000000583 -0.000000760 -0.000002789 27 6 -0.000000398 0.000000574 -0.000001925 28 6 0.000000302 -0.000000378 -0.000003087 29 6 -0.000000663 0.000000967 -0.000002227 30 6 -0.000000325 0.000000500 -0.000002830 31 6 -0.000000509 0.000000934 -0.000003176 32 1 0.000000541 -0.000000737 -0.000000571 33 1 0.000000563 -0.000000801 0.000000885 34 1 0.000000951 -0.000001343 0.000001088 35 1 -0.000000748 0.000001066 -0.000001304 36 1 -0.000000574 0.000000839 -0.000000886 37 1 -0.000000218 0.000000354 -0.000002081 38 1 -0.000000597 0.000000826 0.000001299 39 1 -0.000001175 0.000001612 0.000001342 40 1 0.000000457 -0.000000686 0.000001996 41 1 -0.000001473 0.000002005 0.000002266 42 1 0.000001050 -0.000001495 0.000003047 43 1 0.000001546 -0.000002110 -0.000002224 44 1 -0.000000584 0.000000731 0.000004221 45 1 0.000001069 -0.000001428 -0.000003054 46 1 -0.000000648 0.000000935 -0.000001443 47 1 0.000000597 -0.000000736 -0.000003580 48 1 -0.000001142 0.000001645 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 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= 1.95D-10 DEPred=-3.80D-11 R=-5.14D+00 Trust test=-5.14D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.99370092D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000013 0.000004 NO Predicted change in Energy=-1.370659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632791 2.627173 2 9 0 -3.562662 -1.018516 1.751299 3 9 0 -6.953586 -0.906302 -1.481006 4 8 0 -0.769908 0.275812 -1.203407 5 7 0 -2.139052 1.986197 0.764148 6 7 0 1.556393 -1.068326 0.257606 7 7 0 -1.855461 2.696748 -0.349161 8 7 0 -3.726674 3.486147 0.631590 9 7 0 8.613811 0.927540 -1.746045 10 6 0 -1.497875 -0.216071 -0.101650 11 6 0 -0.873039 -1.582426 0.305174 12 6 0 -1.382071 0.793756 1.068263 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802256 -2.536136 -0.888747 15 6 0 0.489375 -1.405799 0.914326 16 6 0 -3.934346 -0.803643 0.467647 17 6 0 -3.417769 -0.208007 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974183 0.158669 20 6 0 -4.752309 -0.367952 -2.134255 21 6 0 -3.261214 2.458869 1.325382 22 6 0 2.411948 -1.233486 2.402317 23 6 0 -5.660316 -0.748650 -1.156150 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836348 3.584688 -0.383244 26 6 0 5.139641 -0.644937 1.221770 27 6 0 3.983056 -0.109429 -0.833029 28 6 0 6.342571 -0.258782 0.652486 29 6 0 5.180600 0.277885 -1.414168 30 6 0 6.368006 0.206163 -0.671382 31 6 0 7.605751 0.603571 -1.263679 32 1 0 -1.530975 -2.008815 1.069280 33 1 0 -0.331596 1.063819 1.198894 34 1 0 -1.765743 0.383475 2.000966 35 1 0 -0.133827 -2.135142 -1.652080 36 1 0 -1.794015 -2.674793 -1.327222 37 1 0 -0.424408 -3.511143 -0.570265 38 1 0 -0.985535 1.225444 -1.277859 39 1 0 -2.686369 0.083519 -2.517737 40 1 0 -5.988707 -1.269884 0.918400 41 1 0 -5.088734 -0.202485 -3.152003 42 1 0 -3.687344 2.035987 2.224073 43 1 0 3.095248 -1.209121 3.239875 44 1 0 -2.900789 4.328134 -1.165653 45 1 0 5.137249 -1.017209 2.241203 46 1 0 3.057628 -0.056169 -1.396370 47 1 0 7.264179 -0.319457 1.222290 48 1 0 5.204282 0.637566 -2.437900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545599 4.266737 6.301771 0.000000 5 N 4.998333 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332760 8.687276 3.058258 4.821100 7 N 5.869747 4.596700 6.344597 2.787309 1.350838 8 N 7.094574 4.644636 5.845479 4.734546 2.188142 9 N 9.345223 12.817373 15.677278 9.421963 11.092605 10 C 3.815763 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593723 2.916478 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110091 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255243 9.944619 4.298677 5.638717 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884013 3.516316 5.730078 4.167387 1.340765 22 C 1.712524 6.013818 10.143987 5.040182 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078871 5.079831 6.603964 25 C 7.016546 5.125748 6.190776 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453839 7.753171 27 C 4.966852 8.027643 10.984763 4.782914 6.665045 28 C 6.077124 9.994910 13.481797 7.370040 8.774413 29 C 6.285557 9.388581 12.192015 5.954240 7.825643 30 C 6.759504 10.295017 13.392456 7.158053 8.809046 31 C 8.184048 11.681383 14.639031 8.382286 10.049125 32 H 2.797427 2.360846 6.092963 3.311170 4.052528 33 H 3.241507 3.883433 7.410397 2.565954 2.075254 34 H 3.293377 2.292778 6.379762 3.357273 2.058590 35 H 4.400754 4.958503 6.931697 2.533496 5.181169 36 H 4.822405 3.917736 5.456408 3.125731 5.120322 37 H 3.893467 4.631575 7.088357 3.855031 5.911125 38 H 5.145117 4.566480 6.340602 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331794 3.832819 40 H 6.972947 2.577324 2.611576 5.841840 5.044373 41 H 8.347113 5.199728 2.601012 4.762147 5.369095 42 H 5.780830 3.093388 5.749174 4.832935 2.128630 43 H 2.449392 6.824951 11.106641 6.073484 6.613409 44 H 7.958220 6.126446 6.627513 4.578579 3.128744 45 H 4.435289 8.713694 12.651302 6.959292 8.009163 46 H 4.893374 7.393387 10.047602 3.846750 5.987034 47 H 6.780742 10.862275 14.484372 8.413377 9.692610 48 H 7.109462 9.856536 12.292800 6.111120 8.123821 6 7 8 9 10 6 N 0.000000 7 N 5.117099 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709203 12.825255 0.000000 10 C 3.191231 2.945105 4.383105 10.308155 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571986 2.419622 3.596779 10.385368 1.549793 13 C 4.631446 3.311421 4.125863 11.733507 1.531781 14 C 3.005298 5.365022 6.865241 10.069475 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501126 4.152309 4.297942 12.858992 2.570162 17 C 5.440811 3.592124 4.418173 12.085076 2.544934 18 C 1.375826 5.982604 7.793735 6.859203 4.382413 19 C 6.832240 5.042155 4.744882 14.146701 3.860733 20 C 6.783159 4.579374 4.853442 13.434365 3.840038 21 C 6.065524 2.199277 1.324123 12.361021 3.507291 22 C 2.314959 6.420915 7.943116 7.768014 4.753073 23 C 7.360828 5.196048 4.986832 14.384306 4.326838 24 C 2.448988 6.709398 8.678430 5.391740 5.484827 25 C 6.430972 1.323532 1.353616 11.833165 4.039378 26 C 3.734774 7.909876 9.799271 4.832232 6.781739 27 C 2.828014 6.495925 8.632104 4.832472 5.530542 28 C 4.870194 8.771898 10.743120 3.509821 7.876746 29 C 4.212124 7.516069 9.685948 3.509862 6.824127 30 C 5.063493 8.598386 10.693857 2.592089 7.897781 31 C 6.457885 9.733050 11.845891 1.163537 9.214018 32 H 3.327939 4.925403 5.933572 10.930001 2.141519 33 H 2.999428 2.717553 4.209045 9.418681 2.165580 34 H 4.022887 3.298845 3.917526 11.048585 2.202772 35 H 2.764388 5.292332 7.051424 9.268765 2.819094 36 H 4.039511 5.460205 6.747540 11.021572 2.763157 37 H 3.252122 6.374536 7.830165 10.137739 3.497060 38 H 3.752391 1.945247 4.033685 9.615372 1.929747 39 H 5.199068 3.496012 4.751670 11.357903 2.709197 40 H 7.576662 5.867248 5.274361 15.005381 4.724256 41 H 7.518832 5.168706 5.456811 13.820760 4.711593 42 H 6.403165 3.227062 2.154185 12.973392 3.908264 43 H 3.358842 7.255791 8.682586 7.738169 5.766170 44 H 7.142403 2.102567 2.149676 12.020270 4.873404 45 H 4.093873 8.330754 10.071753 5.636194 7.082066 46 H 2.452306 5.728320 7.917536 5.653417 4.738615 47 H 5.836972 9.733180 11.646046 3.491064 8.862115 48 H 4.845918 7.644805 9.863983 3.491079 7.148823 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395395 3.827704 4.486806 17 C 3.560903 3.635333 1.395886 3.611305 4.890576 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792096 2.440266 4.674957 6.151929 21 C 4.803776 2.523864 3.402076 5.991569 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074315 5.062648 2.795194 5.183373 6.522072 24 C 4.924541 5.527758 6.982615 5.318030 3.578032 25 C 5.570239 3.465703 4.006483 6.469740 6.135885 26 C 6.153971 6.680279 8.288283 6.583089 4.722119 27 C 5.200663 5.763267 6.971332 5.365746 4.115779 28 C 7.344228 7.807099 9.382642 7.655736 5.970269 29 C 6.562274 7.035427 8.236772 6.632446 5.501297 30 C 7.522330 7.964629 9.362881 7.679851 6.298507 31 C 8.895491 9.287361 10.656655 8.982924 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745980 3.881369 2.131164 3.614703 4.907390 40 H 5.161762 5.049967 3.426967 5.636350 6.479509 41 H 5.623913 5.704603 3.426535 5.379791 7.007018 42 H 4.969445 2.862397 3.711546 6.238403 5.568331 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339657 6.867089 8.570005 6.883418 4.849158 46 H 4.546962 5.148565 6.111449 4.615910 3.709008 47 H 8.285560 8.718980 10.374759 8.627718 6.868256 48 H 7.027564 7.463084 8.476451 6.967838 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439883 4.090422 6.840413 4.147326 4.709922 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085560 25 C 4.602940 4.080648 7.279577 5.198217 4.728668 26 C 9.106653 9.076554 2.508200 10.473420 10.449416 27 C 8.053506 7.460825 2.478564 9.350576 8.835532 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369801 8.619524 3.758545 10.646606 9.979895 30 C 10.414199 9.856199 4.267154 11.731569 11.230806 31 C 11.753790 11.065044 5.695680 13.054224 12.426721 32 H 2.755103 3.857037 4.315346 3.989174 4.830327 33 H 4.123341 4.468692 3.612861 5.446800 5.718614 34 H 2.909151 4.161200 4.713778 4.189098 5.155994 35 H 4.550832 3.809534 4.075210 5.572519 4.968484 36 H 3.362109 2.986569 5.339827 4.148927 3.837229 37 H 4.552745 4.616870 4.323521 5.521840 5.572831 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857375 3.404493 1.084607 42 H 3.348065 4.591091 7.109999 3.980706 5.089999 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483706 4.605616 7.994944 5.958423 5.139993 45 H 9.245807 9.484213 2.740927 10.618047 10.833722 46 H 7.274681 6.488070 2.666037 8.525547 7.850911 47 H 11.234362 11.094287 4.655296 12.600713 12.476567 48 H 9.697103 8.688956 4.628185 10.915328 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711886 8.835112 0.000000 24 C 7.860336 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229721 8.000357 0.000000 26 C 8.956490 3.029916 11.059129 1.403617 9.169635 27 C 7.983379 3.768202 9.669935 1.403621 7.768724 28 C 10.003554 4.411548 12.148268 2.425143 10.004876 29 C 9.139258 4.951286 10.892465 2.426007 8.733224 30 C 10.088787 5.212543 12.075893 2.799651 9.809056 31 C 11.324146 6.617393 13.335238 4.228203 10.894937 32 H 4.797865 4.233765 4.857161 5.688928 5.924618 33 H 3.247279 3.775297 6.101354 4.631416 3.889951 34 H 2.645771 4.497638 5.139727 5.981880 4.132603 35 H 6.304820 4.871559 5.719300 4.864143 6.452132 36 H 5.961834 5.803184 4.322913 6.375280 6.415501 37 H 6.876190 4.697753 5.948896 5.370372 7.496882 38 H 3.671091 5.579688 5.075966 5.536592 3.129197 39 H 4.554371 7.206544 3.375023 7.309998 4.103259 40 H 4.637720 8.530788 2.164090 9.965479 5.932833 41 H 5.519928 9.390083 2.146725 9.746121 5.204031 42 H 1.080769 6.922614 4.803408 8.247919 3.149725 43 H 7.584460 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478631 5.778305 8.578932 1.081216 45 H 9.135427 2.738613 11.322612 2.164559 9.573057 46 H 7.325375 4.029020 8.748702 2.148149 7.001516 47 H 10.886396 5.076618 13.148526 3.409852 10.947179 48 H 9.441613 5.892849 11.027419 3.411071 8.806752 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731912 4.911359 6.825859 6.150617 7.008436 34 H 7.024892 6.428310 8.244734 7.741186 8.563337 35 H 6.187825 4.660803 7.125691 5.841440 6.979778 36 H 7.661152 6.340337 8.715525 7.574372 8.680358 37 H 6.510389 5.573728 7.606903 6.817992 7.743738 38 H 6.874900 5.163977 7.722066 6.240005 7.448578 39 H 8.704079 6.881621 9.575450 7.946373 9.241525 40 H 11.150010 10.190693 12.375518 11.514767 12.545695 41 H 11.133073 9.363956 12.047906 10.426410 11.729337 42 H 9.279420 8.531337 10.408412 9.745160 10.622710 43 H 2.927558 4.311157 4.259440 5.312249 5.292627 44 H 9.750884 8.196946 10.477840 9.042959 10.156057 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323315 3.300967 0.000000 34 H 9.926290 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289582 4.727719 0.000000 36 H 9.955265 2.501187 4.743116 4.520026 1.775663 37 H 9.049594 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310393 4.507692 4.621277 3.491030 40 H 13.895344 4.521079 6.125989 4.662507 6.452570 41 H 12.859449 5.808589 6.569946 6.159441 5.525942 42 H 11.905890 4.726932 3.641036 2.544233 6.711956 43 H 6.626650 5.172324 4.590764 5.263125 5.934278 44 H 11.147616 6.857713 4.779914 5.184219 7.047455 45 H 4.583081 6.842653 5.943514 7.047760 6.647681 46 H 4.597639 5.563051 4.413232 5.916087 3.817447 47 H 2.673705 8.957236 7.720739 9.090651 8.141818 48 H 2.673388 8.041601 6.637313 8.267366 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133992 4.672334 2.394604 0.000000 40 H 4.961051 6.180679 6.006825 4.954207 0.000000 41 H 4.505254 6.274434 4.731558 2.501089 4.303193 42 H 6.195791 7.016104 4.496696 5.224829 4.234363 43 H 6.849194 5.674897 6.556662 8.261241 9.376096 44 H 7.091688 8.242646 3.647940 4.459917 6.724307 45 H 7.970173 6.712383 7.409573 9.223238 11.207165 46 H 5.513657 4.974321 4.243082 5.854100 9.416339 47 H 9.700438 8.515544 8.757582 10.637838 13.290397 48 H 7.821860 7.237541 6.324961 7.910482 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432975 7.587234 0.000000 44 H 5.409177 4.166874 9.274821 0.000000 45 H 11.589701 9.337866 2.281216 10.236670 0.000000 46 H 8.334679 7.935954 4.777602 7.401221 4.298879 47 H 13.105059 11.246668 4.716157 11.429302 2.459445 48 H 10.351898 10.136596 6.332094 8.996170 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694912808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152327211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2490 989. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001220 -0.000001756 -0.000001476 2 9 0.000000824 -0.000001200 0.000000997 3 9 -0.000000661 0.000000881 0.000002705 4 8 -0.000000604 0.000000758 0.000000516 5 7 0.000000476 -0.000000620 0.000002234 6 7 0.000000188 -0.000000154 -0.000001370 7 7 -0.000000248 0.000000184 0.000002667 8 7 0.000000262 -0.000000357 0.000003934 9 7 -0.000000821 0.000001237 -0.000003402 10 6 0.000000051 0.000000012 0.000000643 11 6 0.000000185 -0.000000169 -0.000000566 12 6 0.000000498 -0.000000688 0.000001189 13 6 -0.000000149 0.000000288 0.000001090 14 6 -0.000000368 0.000000515 -0.000001282 15 6 0.000000432 -0.000000616 -0.000001058 16 6 0.000000214 -0.000000406 0.000001509 17 6 -0.000000881 0.000001118 0.000001421 18 6 0.000000482 -0.000000714 -0.000001870 19 6 0.000000095 -0.000000176 0.000001875 20 6 -0.000001006 0.000001323 0.000002038 21 6 0.000000625 -0.000000904 0.000003195 22 6 0.000001202 -0.000001549 -0.000001930 23 6 -0.000000513 0.000000718 0.000002092 24 6 0.000000260 -0.000000300 -0.000002188 25 6 -0.000000244 0.000000166 0.000003852 26 6 0.000000596 -0.000000767 -0.000002826 27 6 -0.000000391 0.000000597 -0.000001921 28 6 0.000000296 -0.000000421 -0.000003024 29 6 -0.000000723 0.000000973 -0.000002227 30 6 -0.000000334 0.000000498 -0.000002830 31 6 -0.000000526 0.000000924 -0.000003169 32 1 0.000000533 -0.000000736 -0.000000580 33 1 0.000000545 -0.000000801 0.000000889 34 1 0.000000921 -0.000001374 0.000001111 35 1 -0.000000735 0.000001079 -0.000001317 36 1 -0.000000593 0.000000838 -0.000000895 37 1 -0.000000223 0.000000360 -0.000002080 38 1 -0.000000601 0.000000821 0.000001309 39 1 -0.000001146 0.000001610 0.000001354 40 1 0.000000450 -0.000000686 0.000002010 41 1 -0.000001461 0.000001997 0.000002295 42 1 0.000000990 -0.000001531 0.000003155 43 1 0.000001556 -0.000002105 -0.000002225 44 1 -0.000000577 0.000000698 0.000004246 45 1 0.000001068 -0.000001444 -0.000003052 46 1 -0.000000629 0.000000948 -0.000001436 47 1 0.000000598 -0.000000740 -0.000003597 48 1 -0.000001135 0.000001667 -0.000002005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001464 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 0.000000028 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= 1.91D-11 DEPred=-1.37D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.45500878D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 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1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000033 0.000004 NO Predicted change in Energy=-9.028375D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632824 2.627169 2 9 0 -3.562656 -1.018498 1.751309 3 9 0 -6.953596 -0.906290 -1.480979 4 8 0 -0.769911 0.275785 -1.203425 5 7 0 -2.139030 1.986197 0.764123 6 7 0 1.556387 -1.068332 0.257607 7 7 0 -1.855442 2.696735 -0.349195 8 7 0 -3.726635 3.486166 0.631568 9 7 0 8.613793 0.927600 -1.746021 10 6 0 -1.497873 -0.216083 -0.101659 11 6 0 -0.873044 -1.582438 0.305175 12 6 0 -1.382057 0.793753 1.068245 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802265 -2.536157 -0.888739 15 6 0 0.489371 -1.405814 0.914326 16 6 0 -3.934346 -0.803634 0.467657 17 6 0 -3.417776 -0.208023 -1.772167 18 6 0 2.655988 -0.964109 1.077920 19 6 0 -5.274484 -0.974168 0.158688 20 6 0 -4.752319 -0.367962 -2.134245 21 6 0 -3.261180 2.458888 1.325365 22 6 0 2.411947 -1.233513 2.402315 23 6 0 -5.660323 -0.748644 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584686 -0.383275 26 6 0 5.139640 -0.644974 1.221760 27 6 0 3.983041 -0.109379 -0.833009 28 6 0 6.342567 -0.258804 0.652482 29 6 0 5.180582 0.277950 -1.414142 30 6 0 6.367993 0.206193 -0.671368 31 6 0 7.605736 0.603617 -1.263660 32 1 0 -1.530982 -2.008819 1.069284 33 1 0 -0.331580 1.063809 1.198870 34 1 0 -1.765728 0.383483 2.000952 35 1 0 -0.133831 -2.135172 -1.652074 36 1 0 -1.794024 -2.674810 -1.327216 37 1 0 -0.424424 -3.511164 -0.570250 38 1 0 -0.985532 1.225419 -1.277883 39 1 0 -2.686378 0.083490 -2.517741 40 1 0 -5.988708 -1.269856 0.918425 41 1 0 -5.088748 -0.202503 -3.151993 42 1 0 -3.687306 2.036020 2.224064 43 1 0 3.095248 -1.209152 3.239872 44 1 0 -2.900758 4.328125 -1.165691 45 1 0 5.137253 -1.017288 2.241179 46 1 0 3.057609 -0.056093 -1.396340 47 1 0 7.264179 -0.319507 1.222276 48 1 0 5.204258 0.637671 -2.437861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545615 4.266738 6.301770 0.000000 5 N 4.998351 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687276 3.058256 4.821081 7 N 5.869768 4.596700 6.344596 2.787307 1.350838 8 N 7.094591 4.644643 5.845495 4.734550 2.188142 9 N 9.345221 12.817353 15.677277 9.421952 11.092550 10 C 3.815773 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593740 2.916478 6.358517 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110098 6.391094 2.829681 4.997057 15 C 1.749178 4.155657 7.834844 2.983025 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751132 3.589228 18 C 2.536732 6.255234 9.944617 4.298681 5.638703 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884028 3.516324 5.730090 4.167390 1.340764 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603937 25 C 7.016566 5.125751 6.190783 3.986416 2.087559 26 C 4.702747 8.726391 12.394331 6.453845 7.753163 27 C 4.966851 8.027624 10.984761 4.782898 6.664985 28 C 6.077123 9.994899 13.481797 7.370042 8.774394 29 C 6.285555 9.388561 12.192013 5.954223 7.825578 30 C 6.759502 10.295001 13.392455 7.158045 8.809001 31 C 8.184047 11.681365 14.639030 8.382276 10.049074 32 H 2.797424 2.360846 6.092959 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565957 2.075255 34 H 3.293391 2.292776 6.379760 3.357273 2.058590 35 H 4.400746 4.958510 6.931712 2.533496 5.181169 36 H 4.822398 3.917748 5.456418 3.125723 5.120324 37 H 3.893451 4.631579 7.088363 3.855030 5.911126 38 H 5.145135 4.566480 6.340602 0.976647 2.465589 39 H 6.426998 4.495224 4.501521 2.331792 3.832821 40 H 6.972944 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369097 42 H 5.780843 3.093399 5.749190 4.832939 2.128631 43 H 2.449393 6.824944 11.106639 6.073498 6.613415 44 H 7.958241 6.126449 6.627519 4.578580 3.128744 45 H 4.435289 8.713690 12.651301 6.959304 8.009177 46 H 4.893372 7.393364 10.047598 3.846721 5.986953 47 H 6.780742 10.862267 14.484373 8.413383 9.692602 48 H 7.109460 9.856512 12.292797 6.111096 8.123737 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709148 12.825184 0.000000 10 C 3.191223 2.945104 4.383110 10.308139 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385327 1.549793 13 C 4.631443 3.311421 4.125873 11.733497 1.531781 14 C 3.005305 5.365020 6.865249 10.069493 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501121 4.152309 4.297952 12.858979 2.570163 17 C 5.440811 3.592124 4.418186 12.085073 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832236 5.042154 4.744895 14.146691 3.860733 20 C 6.783160 4.579374 4.853458 13.434365 3.840038 21 C 6.065505 2.199277 1.324123 12.360956 3.507296 22 C 2.314959 6.420924 7.943116 7.768012 4.753077 23 C 7.360827 5.196047 4.986847 14.384303 4.326838 24 C 2.448988 6.709374 8.678398 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833100 4.039380 26 C 3.734772 7.909873 9.799258 4.832232 6.781737 27 C 2.828017 6.495863 8.632035 4.832472 5.530522 28 C 4.870193 8.771882 10.743094 3.509821 7.876741 29 C 4.212126 7.516001 9.685871 3.509862 6.824107 30 C 5.063493 8.598342 10.693801 2.592089 7.897768 31 C 6.457885 9.732999 11.845826 1.163537 9.214003 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999404 2.717555 4.209043 9.418632 2.165581 34 H 4.022868 3.298845 3.917526 11.048545 2.202771 35 H 2.764393 5.292331 7.051433 9.268783 2.819095 36 H 4.039516 5.460201 6.747552 11.021588 2.763156 37 H 3.252136 6.374534 7.830172 10.137773 3.497060 38 H 3.752383 1.945244 4.033687 9.615346 1.929747 39 H 5.199069 3.496011 4.751683 11.357902 2.709196 40 H 7.576658 5.867247 5.274373 15.005369 4.724257 41 H 7.518834 5.168706 5.456828 13.820764 4.711593 42 H 6.403146 3.227062 2.154185 12.973327 3.908271 43 H 3.358842 7.255804 8.682589 7.738164 5.766175 44 H 7.142386 2.102566 2.149676 12.020202 4.873406 45 H 4.093869 8.330773 10.071765 5.636194 7.082070 46 H 2.452312 5.728232 7.917447 5.653416 4.738587 47 H 5.836970 9.733177 11.646033 3.491064 8.862114 48 H 4.845921 7.644713 9.863882 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560903 3.635333 1.395886 3.611309 4.890578 18 C 3.665178 4.404086 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803780 2.523864 3.402085 5.991577 5.401066 22 C 3.912916 4.503778 6.154462 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153969 6.680271 8.288282 6.583085 4.722117 27 C 5.200666 5.763218 6.971320 5.365772 4.115780 28 C 7.344227 7.807083 9.382639 7.655738 5.970267 29 C 6.562277 7.035377 8.236759 6.632473 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895492 9.287322 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076981 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881369 2.131164 3.614703 4.907393 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623913 5.704603 3.426535 5.379795 7.007020 42 H 4.969451 2.862398 3.711559 6.238414 5.568328 43 H 4.949660 5.364126 7.153279 5.830693 3.498204 44 H 6.419488 4.448450 4.798544 7.183227 6.978360 45 H 6.339651 6.867098 8.570007 6.883402 4.849154 46 H 4.546967 5.148499 6.111432 4.615951 3.709012 47 H 8.285558 8.718972 10.374758 8.627714 6.868254 48 H 7.027569 7.463021 8.476434 6.967875 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751687 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090433 6.840396 4.147337 4.709934 22 C 6.648543 7.243176 1.373374 8.011388 8.523864 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880921 7.709735 1.467738 9.232388 9.085561 25 C 4.602945 4.080656 7.279565 5.198223 4.728676 26 C 9.106649 9.076557 2.508199 10.473417 10.449419 27 C 8.053492 7.460820 2.478564 9.350566 8.835530 28 C 10.293004 10.057127 3.777475 11.649525 11.440029 29 C 9.369786 8.619519 3.758545 10.646595 9.979893 30 C 10.414188 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054215 12.426721 32 H 2.755101 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612844 5.446799 5.718615 34 H 2.909148 4.161198 4.713763 4.189095 5.155992 35 H 4.550842 3.809544 4.075211 5.572531 4.968496 36 H 3.362120 2.986569 5.339829 4.148939 3.837233 37 H 4.552749 4.616872 4.323528 5.521846 5.572834 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149184 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348079 4.591105 7.109979 3.980721 5.090014 43 H 7.567352 8.279027 2.219692 8.921957 9.548458 44 H 5.483710 4.605623 7.994933 5.958428 5.140001 45 H 9.245806 9.484217 2.740926 10.618045 10.833725 46 H 7.274663 6.488061 2.666037 8.525534 7.850907 47 H 11.234358 11.094291 4.655296 12.600709 12.476571 48 H 9.697086 8.688948 4.628185 10.915316 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711898 8.835111 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229728 8.000330 0.000000 26 C 8.956476 3.029917 11.059128 1.403617 9.169628 27 C 7.983315 3.768200 9.669930 1.403621 7.768658 28 C 10.003528 4.411547 12.148268 2.425143 10.004856 29 C 9.139187 4.951283 10.892460 2.426007 8.733149 30 C 10.088734 5.212541 12.075890 2.799651 9.809005 31 C 11.324086 6.617391 13.335235 4.228203 10.894877 32 H 4.797871 4.233764 4.857157 5.688929 5.924621 33 H 3.247276 3.775302 6.101354 4.631386 3.889951 34 H 2.645771 4.497637 5.139724 5.981857 4.132603 35 H 6.304827 4.871554 5.719313 4.864150 6.452137 36 H 5.961845 5.803182 4.322923 6.375286 6.415505 37 H 6.876196 4.697748 5.948900 5.370388 7.496885 38 H 3.671093 5.579701 5.075965 5.536584 3.129198 39 H 4.554380 7.206550 3.375023 7.310000 4.103267 40 H 4.637730 8.530782 2.164090 9.965472 5.932837 41 H 5.519941 9.390088 2.146725 9.746125 5.204040 42 H 1.080769 6.922609 4.803424 8.247886 3.149725 43 H 7.584460 1.081201 9.808005 2.945851 8.443433 44 H 3.135173 8.478639 5.778311 8.578906 1.081216 45 H 9.135436 2.738615 11.322612 2.164558 9.573075 46 H 7.325292 4.029017 8.748695 2.148149 7.001425 47 H 10.886381 5.076619 13.148527 3.409852 10.947172 48 H 9.441522 5.892846 11.027413 3.411071 8.806651 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731903 4.911299 6.825839 6.150555 7.008393 34 H 7.024882 6.428265 8.244717 7.741139 8.563303 35 H 6.187819 4.660830 7.125691 5.841468 6.979792 36 H 7.661149 6.340359 8.715526 7.574396 8.680371 37 H 6.510388 5.573772 7.606911 6.818037 7.743766 38 H 6.874904 5.163944 7.722063 6.239970 7.448558 39 H 8.704085 6.881619 9.575455 7.946371 9.241526 40 H 11.150004 10.190682 12.375511 11.514755 12.545685 41 H 11.133078 9.363959 12.047911 10.426414 11.729342 42 H 9.279403 8.531275 10.408383 9.745091 10.622657 43 H 2.927560 4.311152 4.259440 5.312244 5.292623 44 H 9.750879 8.196878 10.477821 9.042882 10.156005 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300969 0.000000 34 H 9.926252 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501189 4.743113 4.520028 1.775664 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613752 4.033237 2.566724 3.473949 3.486974 39 H 10.381275 4.310388 4.507693 4.621275 3.491037 40 H 13.895333 4.521077 6.125988 4.662505 6.452582 41 H 12.859454 5.808585 6.569947 6.159439 5.525955 42 H 11.905830 4.726942 3.641032 2.544233 6.711965 43 H 6.626645 5.172323 4.590773 5.263126 5.934273 44 H 11.147554 6.857715 4.779915 5.184219 7.047458 45 H 4.583081 6.842648 5.943526 7.047767 6.647662 46 H 4.597639 5.563057 4.413150 5.916029 3.817494 47 H 2.673705 8.957234 7.720730 9.090641 8.141811 48 H 2.673388 8.041606 6.637236 8.267308 6.066409 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133986 4.672334 2.394604 0.000000 40 H 4.961066 6.180685 6.006824 4.954207 0.000000 41 H 4.505256 6.274437 4.731557 2.501090 4.303193 42 H 6.195808 7.016114 4.496698 5.224840 4.234379 43 H 6.849191 5.674891 6.556677 8.261249 9.376090 44 H 7.091690 8.242648 3.647940 4.459925 6.724311 45 H 7.970158 6.712362 7.409590 9.223245 11.207161 46 H 5.513692 4.974384 4.243028 5.854093 9.416326 47 H 9.700433 8.515542 8.757587 10.637845 13.290391 48 H 7.821893 7.237601 6.324911 7.910477 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432980 7.587230 0.000000 44 H 5.409186 4.166874 9.274832 0.000000 45 H 11.589706 9.337871 2.281224 10.236690 0.000000 46 H 8.334680 7.935877 4.777596 7.401128 4.298879 47 H 13.105066 11.246649 4.716158 11.429297 2.459446 48 H 10.351901 10.136510 6.332086 8.996064 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697933808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155348596 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 1529. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001324 -0.000001688 -0.000001252 2 9 0.000000869 -0.000001209 0.000001034 3 9 -0.000000727 0.000000884 0.000002662 4 8 -0.000000474 0.000000804 0.000000670 5 7 0.000000150 -0.000000444 0.000002553 6 7 0.000000136 -0.000000165 -0.000001431 7 7 -0.000000095 0.000000198 0.000002720 8 7 0.000000322 -0.000000624 0.000004255 9 7 -0.000000891 0.000001206 -0.000003357 10 6 -0.000000207 0.000000087 0.000000481 11 6 0.000000128 -0.000000324 -0.000000658 12 6 0.000000485 -0.000000786 0.000001192 13 6 -0.000000333 0.000000190 0.000001272 14 6 -0.000000399 0.000000643 -0.000001229 15 6 0.000000493 -0.000000621 -0.000001265 16 6 0.000000331 -0.000000293 0.000001080 17 6 -0.000000690 0.000001104 0.000001646 18 6 0.000000594 -0.000000653 -0.000001826 19 6 0.000000118 -0.000000182 0.000001868 20 6 -0.000000943 0.000001368 0.000001945 21 6 0.000000595 -0.000000969 0.000003093 22 6 0.000001084 -0.000001592 -0.000001957 23 6 -0.000000551 0.000000618 0.000002350 24 6 0.000000203 -0.000000288 -0.000002210 25 6 -0.000000219 0.000000303 0.000003475 26 6 0.000000488 -0.000000759 -0.000002805 27 6 -0.000000389 0.000000507 -0.000001790 28 6 0.000000348 -0.000000367 -0.000003076 29 6 -0.000000749 0.000000987 -0.000002316 30 6 -0.000000424 0.000000441 -0.000002709 31 6 -0.000000272 0.000000986 -0.000003305 32 1 0.000000532 -0.000000734 -0.000000570 33 1 0.000000596 -0.000000825 0.000000873 34 1 0.000000987 -0.000001317 0.000001115 35 1 -0.000000746 0.000001059 -0.000001315 36 1 -0.000000570 0.000000841 -0.000000884 37 1 -0.000000208 0.000000343 -0.000002086 38 1 -0.000000600 0.000000790 0.000001272 39 1 -0.000001219 0.000001615 0.000001317 40 1 0.000000454 -0.000000685 0.000001984 41 1 -0.000001475 0.000002009 0.000002263 42 1 0.000001092 -0.000001514 0.000003017 43 1 0.000001503 -0.000002127 -0.000002218 44 1 -0.000000593 0.000000750 0.000004229 45 1 0.000001095 -0.000001403 -0.000003066 46 1 -0.000000648 0.000000925 -0.000001454 47 1 0.000000609 -0.000000719 -0.000003591 48 1 -0.000001111 0.000001630 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001464 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 0.000000050 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= -6.41D-11 DEPred=-9.03D-12 R= 7.10D+00 Trust test= 7.10D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.06029024D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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-0.00001 -1.01162 D11 1.06835 -0.00000 0.00000 -0.00001 -0.00001 1.06835 D12 3.13618 -0.00000 0.00000 -0.00001 -0.00001 3.13618 D13 1.94724 -0.00000 0.00000 -0.00002 -0.00002 1.94722 D14 -2.25598 -0.00000 0.00000 -0.00002 -0.00002 -2.25599 D15 -0.18815 -0.00000 0.00000 -0.00002 -0.00002 -0.18817 D16 -0.02037 -0.00000 0.00000 -0.00000 -0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 0.00001 0.00001 -2.99385 D19 0.15641 0.00000 0.00000 0.00001 0.00001 0.15642 D20 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12691 -0.00000 0.00000 -0.00000 -0.00000 3.12691 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12779 -0.00000 0.00000 -0.00001 -0.00001 -3.12779 D24 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D26 0.01768 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 0.00000 -0.00001 -0.00001 -0.93668 D31 1.22115 -0.00000 0.00000 -0.00001 -0.00001 1.22114 D32 -3.01194 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.00733 -0.00000 0.00000 -0.00001 -0.00001 -3.00734 D34 -0.84951 -0.00000 0.00000 -0.00001 -0.00001 -0.84952 D35 1.20059 -0.00000 0.00000 -0.00001 -0.00001 1.20058 D36 1.16878 0.00000 0.00000 -0.00001 -0.00001 1.16877 D37 -2.95658 0.00000 0.00000 -0.00001 -0.00001 -2.95659 D38 -0.90648 -0.00000 0.00000 -0.00001 -0.00001 -0.90649 D39 1.23625 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 0.00000 0.00000 0.00001 0.00001 -0.84484 D41 -2.95512 0.00000 0.00000 0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 0.00000 0.00000 -2.98972 D43 1.21236 0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96721 -0.00000 0.00000 0.00000 0.00000 -2.96720 D47 1.20570 -0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05719 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17426 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00001 -0.00001 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00001 -0.00001 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00003 -0.00003 1.87909 D64 -1.25138 -0.00000 0.00000 -0.00003 -0.00003 -1.25141 D65 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3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 -0.00000 0.00000 -0.00004 -0.00004 -2.96787 D90 0.17580 -0.00000 0.00000 -0.00004 -0.00004 0.17576 D91 0.18832 -0.00000 0.00000 -0.00005 -0.00005 0.18827 D92 -2.95124 -0.00000 0.00000 -0.00005 -0.00005 -2.95129 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.334193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632771 2.627175 2 9 0 -3.562665 -1.018527 1.751293 3 9 0 -6.953580 -0.906309 -1.481021 4 8 0 -0.769907 0.275828 -1.203396 5 7 0 -2.139065 1.986197 0.764162 6 7 0 1.556397 -1.068322 0.257606 7 7 0 -1.855472 2.696756 -0.349140 8 7 0 -3.726697 3.486136 0.631603 9 7 0 8.613822 0.927504 -1.746059 10 6 0 -1.497876 -0.216064 -0.101645 11 6 0 -0.873036 -1.582418 0.305174 12 6 0 -1.382079 0.793757 1.068274 13 6 0 -2.971753 -0.418641 -0.466336 14 6 0 -0.802251 -2.536123 -0.888751 15 6 0 0.489378 -1.405790 0.914326 16 6 0 -3.934346 -0.803649 0.467641 17 6 0 -3.417765 -0.207997 -1.772169 18 6 0 2.655996 -0.964088 1.077920 19 6 0 -5.274480 -0.974193 0.158659 20 6 0 -4.752303 -0.367946 -2.134261 21 6 0 -3.261234 2.458857 1.325392 22 6 0 2.411949 -1.233469 2.402318 23 6 0 -5.660311 -0.748654 -1.156161 24 6 0 3.943149 -0.572106 0.491540 25 6 0 -2.836366 3.584689 -0.383225 26 6 0 5.139642 -0.644916 1.221775 27 6 0 3.983066 -0.109458 -0.833041 28 6 0 6.342574 -0.258770 0.652488 29 6 0 5.180611 0.277846 -1.414184 30 6 0 6.368014 0.206145 -0.671390 31 6 0 7.605761 0.603543 -1.263691 32 1 0 -1.530971 -2.008813 1.069278 33 1 0 -0.331606 1.063824 1.198909 34 1 0 -1.765751 0.383471 2.000974 35 1 0 -0.133824 -2.135123 -1.652084 36 1 0 -1.794009 -2.674783 -1.327226 37 1 0 -0.424398 -3.511130 -0.570275 38 1 0 -0.985537 1.225460 -1.277844 39 1 0 -2.686365 0.083536 -2.517734 40 1 0 -5.988706 -1.269901 0.918385 41 1 0 -5.088725 -0.202474 -3.152009 42 1 0 -3.687367 2.035966 2.224077 43 1 0 3.095247 -1.209100 3.239877 44 1 0 -2.900807 4.328139 -1.165630 45 1 0 5.137247 -1.017163 2.241218 46 1 0 3.057640 -0.056215 -1.396388 47 1 0 7.264179 -0.319429 1.222299 48 1 0 5.204297 0.637504 -2.437924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545589 4.266736 6.301772 0.000000 5 N 4.998321 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332764 8.687276 3.058260 4.821112 7 N 5.869734 4.596701 6.344599 2.787310 1.350838 8 N 7.094563 4.644632 5.845471 4.734544 2.188142 9 N 9.345224 12.817384 15.677280 9.421971 11.092638 10 C 3.815757 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105372 6.373431 2.395725 3.814251 12 C 3.593712 2.916478 6.358518 2.409043 1.444791 13 C 4.998391 2.372113 4.137916 2.423566 2.826789 14 C 3.952755 4.110087 6.391081 2.829684 4.997056 15 C 1.749179 4.155663 7.834844 2.983016 4.293813 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233267 3.618390 3.615853 2.751134 3.589225 18 C 2.536732 6.255248 9.944619 4.298674 5.638726 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557615 21 C 5.884002 3.516312 5.730071 4.167384 1.340764 22 C 1.712524 6.013821 10.143987 5.040174 5.810467 23 C 7.505984 3.595308 1.342733 4.996784 4.854505 24 C 3.975731 7.623878 11.078871 5.079833 6.603981 25 C 7.016534 5.125746 6.190773 3.986413 2.087559 26 C 4.702747 8.726404 12.394331 6.453836 7.753176 27 C 4.966853 8.027655 10.984765 4.782924 6.665082 28 C 6.077124 9.994916 13.481798 7.370040 8.774425 29 C 6.285558 9.388594 12.192016 5.954250 7.825682 30 C 6.759505 10.295027 13.392457 7.158058 8.809074 31 C 8.184050 11.681394 14.639033 8.382293 10.049157 32 H 2.797428 2.360845 6.092965 3.311170 4.052527 33 H 3.241493 3.883433 7.410397 2.565953 2.075254 34 H 3.293367 2.292780 6.379764 3.357272 2.058591 35 H 4.400760 4.958499 6.931689 2.533497 5.181169 36 H 4.822409 3.917729 5.456402 3.125735 5.120322 37 H 3.893477 4.631572 7.088354 3.855032 5.911125 38 H 5.145106 4.566480 6.340603 0.976647 2.465591 39 H 6.426987 4.495224 4.501521 2.331796 3.832818 40 H 6.972949 2.577325 2.611576 5.841840 5.044373 41 H 8.347111 5.199728 2.601012 4.762148 5.369094 42 H 5.780821 3.093381 5.749164 4.832932 2.128630 43 H 2.449391 6.824954 11.106641 6.073475 6.613404 44 H 7.958208 6.126445 6.627510 4.578579 3.128744 45 H 4.435290 8.713696 12.651302 6.959285 8.009156 46 H 4.893374 7.393401 10.047604 3.846767 5.987083 47 H 6.780742 10.862280 14.484372 8.413374 9.692615 48 H 7.109463 9.856551 12.292802 6.111136 8.123872 6 7 8 9 10 6 N 0.000000 7 N 5.117109 0.000000 8 N 6.985273 2.255318 0.000000 9 N 7.602976 10.709237 12.825299 0.000000 10 C 3.191236 2.945106 4.383101 10.308166 0.000000 11 C 2.483687 4.438991 5.825820 10.025355 1.556551 12 C 3.571998 2.419622 3.596779 10.385394 1.549793 13 C 4.631449 3.311422 4.125856 11.733514 1.531781 14 C 3.005294 5.365024 6.865236 10.069465 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501129 4.152311 4.297936 12.859000 2.570162 17 C 5.440811 3.592125 4.418164 12.085079 2.544934 18 C 1.375826 5.982610 7.793745 6.859204 4.382415 19 C 6.832242 5.042157 4.744875 14.146707 3.860733 20 C 6.783159 4.579375 4.853433 13.434366 3.840038 21 C 6.065536 2.199277 1.324123 12.361060 3.507288 22 C 2.314959 6.420909 7.943115 7.768016 4.753070 23 C 7.360829 5.196050 4.986823 14.384310 4.326838 24 C 2.448988 6.709412 8.678449 5.391740 5.484832 25 C 6.430983 1.323532 1.353617 11.833205 4.039376 26 C 3.734775 7.909878 9.799278 4.832232 6.781740 27 C 2.828012 6.495962 8.632145 4.832473 5.530554 28 C 4.870195 8.771907 10.743136 3.509821 7.876750 29 C 4.212122 7.516109 9.685995 3.509863 6.824140 30 C 5.063492 8.598413 10.693891 2.592089 7.897790 31 C 6.457885 9.733081 11.845931 1.163537 9.214028 32 H 3.327939 4.925403 5.933568 10.930000 2.141519 33 H 2.999443 2.717552 4.209046 9.418711 2.165580 34 H 4.022898 3.298845 3.917527 11.048609 2.202772 35 H 2.764385 5.292333 7.051419 9.268755 2.819093 36 H 4.039508 5.460207 6.747534 11.021563 2.763158 37 H 3.252114 6.374537 7.830161 10.137720 3.497060 38 H 3.752395 1.945248 4.033683 9.615389 1.929747 39 H 5.199068 3.496012 4.751663 11.357904 2.709197 40 H 7.576664 5.867250 5.274355 15.005389 4.724256 41 H 7.518831 5.168707 5.456801 13.820758 4.711593 42 H 6.403177 3.227062 2.154185 12.973431 3.908260 43 H 3.358842 7.255783 8.682584 7.738172 5.766166 44 H 7.142412 2.102567 2.149676 12.020312 4.873403 45 H 4.093876 8.330742 10.071746 5.636194 7.082063 46 H 2.452303 5.728372 7.917590 5.653417 4.738632 47 H 5.836973 9.733182 11.646055 3.491064 8.862117 48 H 4.845916 7.644859 9.864043 3.491080 7.148839 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892069 3.854883 2.489386 0.000000 16 C 3.162988 3.070266 1.395395 3.827700 4.486807 17 C 3.560903 3.635333 1.395886 3.611303 4.890576 18 C 3.665179 4.404107 5.861211 4.277681 2.217227 19 C 4.445684 4.370793 2.449858 4.851548 5.829182 20 C 4.740727 4.792096 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401070 22 C 3.912915 4.503773 6.154459 4.781122 2.437231 23 C 5.074314 5.062649 2.795194 5.183368 6.522072 24 C 4.924541 5.527772 6.982618 5.318025 3.578032 25 C 5.570238 3.465703 4.006480 6.469738 6.135885 26 C 6.153972 6.680284 8.288284 6.583090 4.722120 27 C 5.200661 5.763296 6.971339 5.365730 4.115778 28 C 7.344229 7.807109 9.382644 7.655735 5.970269 29 C 6.562272 7.035457 8.236780 6.632430 5.501296 30 C 7.522330 7.964651 9.362887 7.679842 6.298507 31 C 8.895491 9.287385 10.656662 8.982914 7.708702 32 H 1.094781 2.806523 2.638676 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618014 34 H 2.745432 1.088792 2.861021 4.219345 3.076990 35 H 2.163972 4.187699 3.522237 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786092 3.728869 39 H 3.745981 3.881369 2.131164 3.614703 4.907389 40 H 5.161761 5.049967 3.426967 5.636344 6.479510 41 H 5.623913 5.704602 3.426535 5.379788 7.007017 42 H 4.969442 2.862396 3.711539 6.238396 5.568333 43 H 4.949659 5.364117 7.153274 5.830699 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339660 6.867084 8.570003 6.883428 4.849161 46 H 4.546958 5.148604 6.111459 4.615886 3.709006 47 H 8.285562 8.718984 10.374760 8.627720 6.868257 48 H 7.027562 7.463122 8.476461 6.967816 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620482 6.751685 0.000000 19 C 1.385826 2.786134 7.983582 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090415 6.840424 4.147319 4.709914 22 C 6.648547 7.243169 1.373374 8.011393 8.523859 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880934 7.709735 1.467738 9.232398 9.085560 25 C 4.602938 4.080644 7.279584 5.198215 4.728663 26 C 9.106656 9.076553 2.508200 10.473422 10.449414 27 C 8.053514 7.460829 2.478564 9.350582 8.835533 28 C 10.293014 10.057124 3.777476 11.649533 11.440025 29 C 9.369809 8.619527 3.758545 10.646612 9.979896 30 C 10.414206 9.856200 4.267155 11.731574 11.230806 31 C 11.753798 11.065047 5.695681 13.054230 12.426722 32 H 2.755104 3.857039 4.315346 3.989176 4.830329 33 H 4.123341 4.468692 3.612870 5.446800 5.718613 34 H 2.909152 4.161201 4.713787 4.189099 5.155995 35 H 4.550827 3.809528 4.075210 5.572512 4.968476 36 H 3.362102 2.986568 5.339826 4.148919 3.837226 37 H 4.552742 4.616869 4.323516 5.521837 5.572829 38 H 3.982395 2.866162 4.858447 5.029616 4.178626 39 H 3.355147 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651580 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591083 7.110010 3.980696 5.089989 43 H 7.567355 8.279018 2.219692 8.921963 9.548452 44 H 5.483705 4.605612 7.994950 5.958422 5.139990 45 H 9.245808 9.484210 2.740928 10.618048 10.833720 46 H 7.274691 6.488075 2.666037 8.525554 7.850914 47 H 11.234364 11.094286 4.655297 12.600715 12.476565 48 H 9.697114 8.688961 4.628185 10.915336 10.011844 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711878 8.835112 0.000000 24 C 7.860355 2.536345 9.745385 0.000000 25 C 2.089828 7.649751 5.229718 8.000373 0.000000 26 C 8.956498 3.029916 11.059129 1.403617 9.169639 27 C 7.983417 3.768204 9.669938 1.403621 7.768764 28 C 10.003570 4.411548 12.148269 2.425144 10.004889 29 C 9.139301 4.951287 10.892468 2.426007 8.733269 30 C 10.088818 5.212544 12.075895 2.799652 9.809087 31 C 11.324183 6.617395 13.335241 4.228204 10.894974 32 H 4.797862 4.233766 4.857163 5.688928 5.924616 33 H 3.247281 3.775294 6.101354 4.631433 3.889951 34 H 2.645771 4.497638 5.139728 5.981894 4.132604 35 H 6.304816 4.871562 5.719292 4.864140 6.452130 36 H 5.961827 5.803186 4.322907 6.375276 6.415499 37 H 6.876186 4.697756 5.948893 5.370361 7.496880 38 H 3.671090 5.579681 5.075967 5.536598 3.129196 39 H 4.554365 7.206539 3.375023 7.309997 4.103255 40 H 4.637714 8.530791 2.164090 9.965484 5.932831 41 H 5.519920 9.390080 2.146725 9.746119 5.204026 42 H 1.080769 6.922617 4.803397 8.247939 3.149725 43 H 7.584459 1.081201 9.808005 2.945854 8.443418 44 H 3.135173 8.478626 5.778302 8.578948 1.081216 45 H 9.135422 2.738611 11.322612 2.164559 9.573047 46 H 7.325424 4.029021 8.748706 2.148149 7.001570 47 H 10.886405 5.076618 13.148527 3.409852 10.947184 48 H 9.441667 5.892851 11.027423 3.411072 8.806812 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451546 1.428553 32 H 6.810327 6.134409 8.076452 7.512770 8.386294 33 H 5.731917 4.911396 6.825871 6.150654 7.008462 34 H 7.024898 6.428337 8.244745 7.741214 8.563358 35 H 6.187829 4.660786 7.125692 5.841424 6.979770 36 H 7.661154 6.340324 8.715524 7.574358 8.680350 37 H 6.510389 5.573702 7.606898 6.817965 7.743721 38 H 6.874898 5.163998 7.722068 6.240027 7.448590 39 H 8.704077 6.881623 9.575448 7.946375 9.241525 40 H 11.150013 10.190700 12.375522 11.514775 12.545701 41 H 11.133070 9.363955 12.047903 10.426409 11.729335 42 H 9.279430 8.531375 10.408430 9.745201 10.622742 43 H 2.927557 4.311160 4.259441 5.312253 5.292630 44 H 9.750887 8.196986 10.477851 9.043006 10.156088 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323344 3.300966 0.000000 34 H 9.926314 2.578023 1.778471 0.000000 35 H 8.219021 3.061663 4.289585 4.727720 0.000000 36 H 9.955256 2.501187 4.743117 4.520025 1.775663 37 H 9.049575 2.483867 4.905999 4.855766 1.774300 38 H 8.613790 4.033237 2.566721 3.473950 3.486974 39 H 10.381275 4.310396 4.507691 4.621278 3.491026 40 H 13.895351 4.521080 6.125989 4.662509 6.452563 41 H 12.859447 5.808592 6.569945 6.159442 5.525935 42 H 11.905927 4.726927 3.641038 2.544233 6.711950 43 H 6.626653 5.172324 4.590759 5.263124 5.934282 44 H 11.147654 6.857712 4.779914 5.184220 7.047452 45 H 4.583081 6.842656 5.943507 7.047757 6.647693 46 H 4.597639 5.563048 4.413281 5.916122 3.817419 47 H 2.673705 8.957237 7.720744 9.090657 8.141822 48 H 2.673388 8.041598 6.637358 8.267401 6.066345 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983461 4.821910 0.000000 39 H 3.133996 4.672335 2.394604 0.000000 40 H 4.961042 6.180675 6.006825 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195781 7.016099 4.496694 5.224821 4.234354 43 H 6.849196 5.674901 6.556652 8.261236 9.376099 44 H 7.091687 8.242644 3.647940 4.459913 6.724306 45 H 7.970182 6.712396 7.409564 9.223234 11.207167 46 H 5.513636 4.974283 4.243115 5.854105 9.416347 47 H 9.700440 8.515544 8.757580 10.637836 13.290400 48 H 7.821840 7.237505 6.324992 7.910486 11.840031 41 42 43 44 45 41 H 0.000000 42 H 5.989718 0.000000 43 H 10.432972 7.587237 0.000000 44 H 5.409172 4.166875 9.274814 0.000000 45 H 11.589699 9.337864 2.281211 10.236658 0.000000 46 H 8.334679 7.936001 4.777605 7.401276 4.298879 47 H 13.105056 11.246679 4.716156 11.429305 2.459445 48 H 10.351898 10.136648 6.332098 8.996234 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1692898220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1150312387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3066 378. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001161 -0.000001808 -0.000001620 2 9 0.000000798 -0.000001201 0.000001009 3 9 -0.000000599 0.000000877 0.000002739 4 8 -0.000000694 0.000000711 0.000000424 5 7 0.000000614 -0.000000696 0.000002041 6 7 0.000000199 -0.000000167 -0.000001350 7 7 -0.000000281 0.000000162 0.000002577 8 7 0.000000208 -0.000000264 0.000003774 9 7 -0.000000786 0.000001245 -0.000003431 10 6 0.000000223 -0.000000046 0.000000739 11 6 0.000000211 -0.000000067 -0.000000512 12 6 0.000000518 -0.000000628 0.000001189 13 6 -0.000000017 0.000000366 0.000000950 14 6 -0.000000347 0.000000426 -0.000001323 15 6 0.000000392 -0.000000592 -0.000000922 16 6 0.000000095 -0.000000479 0.000001744 17 6 -0.000000994 0.000001124 0.000001286 18 6 0.000000385 -0.000000753 -0.000001916 19 6 0.000000086 -0.000000172 0.000001864 20 6 -0.000001057 0.000001289 0.000002114 21 6 0.000000629 -0.000000849 0.000003293 22 6 0.000001271 -0.000001529 -0.000001864 23 6 -0.000000484 0.000000786 0.000001943 24 6 0.000000341 -0.000000299 -0.000002169 25 6 -0.000000249 0.000000098 0.000004118 26 6 0.000000678 -0.000000764 -0.000002844 27 6 -0.000000377 0.000000665 -0.000002034 28 6 0.000000263 -0.000000441 -0.000003014 29 6 -0.000000659 0.000000961 -0.000002155 30 6 -0.000000281 0.000000533 -0.000002926 31 6 -0.000000742 0.000000881 -0.000003051 32 1 0.000000543 -0.000000739 -0.000000586 33 1 0.000000512 -0.000000779 0.000000900 34 1 0.000000878 -0.000001405 0.000001105 35 1 -0.000000731 0.000001092 -0.000001314 36 1 -0.000000601 0.000000838 -0.000000900 37 1 -0.000000235 0.000000378 -0.000002076 38 1 -0.000000610 0.000000851 0.000001332 39 1 -0.000001100 0.000001610 0.000001381 40 1 0.000000451 -0.000000686 0.000002020 41 1 -0.000001455 0.000001992 0.000002308 42 1 0.000000939 -0.000001521 0.000003209 43 1 0.000001597 -0.000002089 -0.000002221 44 1 -0.000000563 0.000000669 0.000004243 45 1 0.000001050 -0.000001467 -0.000003033 46 1 -0.000000621 0.000000958 -0.000001430 47 1 0.000000588 -0.000000752 -0.000003600 48 1 -0.000001150 0.000001681 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000067 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= -1.48D-10 DEPred=-2.33D-11 R= 6.35D+00 Trust test= 6.35D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.04242403D-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: 0.41295 0.58705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 0.00000 1.89989 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 -0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 -0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 -0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 -0.00000 0.00000 2.10886 A59 2.25275 -0.00000 -0.00000 0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 -0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 -0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 -0.00000 0.00000 2.07532 A72 2.10860 -0.00000 -0.00000 0.00000 -0.00000 2.10860 A73 2.07376 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.095628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632803 2.627171 2 9 0 -3.562660 -1.018510 1.751303 3 9 0 -6.953590 -0.906298 -1.480996 4 8 0 -0.769909 0.275802 -1.203413 5 7 0 -2.139044 1.986197 0.764139 6 7 0 1.556391 -1.068328 0.257607 7 7 0 -1.855454 2.696743 -0.349173 8 7 0 -3.726659 3.486154 0.631583 9 7 0 8.613805 0.927562 -1.746036 10 6 0 -1.497874 -0.216075 -0.101654 11 6 0 -0.873041 -1.582430 0.305174 12 6 0 -1.382066 0.793754 1.068256 13 6 0 -2.971755 -0.418647 -0.466335 14 6 0 -0.802259 -2.536143 -0.888744 15 6 0 0.489374 -1.405804 0.914326 16 6 0 -3.934346 -0.803640 0.467650 17 6 0 -3.417772 -0.208012 -1.772168 18 6 0 2.655991 -0.964101 1.077920 19 6 0 -5.274482 -0.974178 0.158676 20 6 0 -4.752313 -0.367955 -2.134251 21 6 0 -3.261201 2.458876 1.325376 22 6 0 2.411947 -1.233495 2.402316 23 6 0 -5.660319 -0.748648 -1.156144 24 6 0 3.943142 -0.572107 0.491543 25 6 0 -2.836337 3.584687 -0.383255 26 6 0 5.139640 -0.644949 1.221767 27 6 0 3.983051 -0.109412 -0.833022 28 6 0 6.342570 -0.258789 0.652485 29 6 0 5.180594 0.277907 -1.414159 30 6 0 6.368002 0.206174 -0.671377 31 6 0 7.605746 0.603587 -1.263672 32 1 0 -1.530978 -2.008817 1.069281 33 1 0 -0.331591 1.063815 1.198885 34 1 0 -1.765737 0.383478 2.000961 35 1 0 -0.133828 -2.135152 -1.652078 36 1 0 -1.794018 -2.674799 -1.327220 37 1 0 -0.424414 -3.511151 -0.570260 38 1 0 -0.985534 1.225435 -1.277867 39 1 0 -2.686373 0.083509 -2.517738 40 1 0 -5.988707 -1.269874 0.918409 41 1 0 -5.088739 -0.202491 -3.151999 42 1 0 -3.687330 2.035999 2.224070 43 1 0 3.095248 -1.209132 3.239874 44 1 0 -2.900777 4.328131 -1.165666 45 1 0 5.137250 -1.017235 2.241195 46 1 0 3.057622 -0.056144 -1.396360 47 1 0 7.264179 -0.319473 1.222286 48 1 0 5.204274 0.637601 -2.437887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545604 4.266737 6.301771 0.000000 5 N 4.998339 3.468348 6.048719 2.944697 0.000000 6 N 2.562171 5.332757 8.687276 3.058258 4.821093 7 N 5.869754 4.596700 6.344597 2.787309 1.350838 8 N 7.094579 4.644639 5.845486 4.734547 2.188142 9 N 9.345222 12.817366 15.677279 9.421960 11.092586 10 C 3.815767 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593729 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952747 4.110094 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983021 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233272 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255239 9.944618 4.298678 5.638712 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557616 21 C 5.884018 3.516319 5.730083 4.167388 1.340764 22 C 1.712524 6.013815 10.143986 5.040186 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623866 11.078870 5.079831 6.603955 25 C 7.016553 5.125749 6.190779 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453841 7.753167 27 C 4.966852 8.027636 10.984763 4.782909 6.665025 28 C 6.077123 9.994906 13.481797 7.370041 8.774406 29 C 6.285556 9.388574 12.192014 5.954234 7.825620 30 C 6.759503 10.295011 13.392456 7.158050 8.809030 31 C 8.184048 11.681377 14.639031 8.382284 10.049108 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241515 3.883433 7.410397 2.565955 2.075254 34 H 3.293381 2.292778 6.379761 3.357273 2.058590 35 H 4.400752 4.958505 6.931703 2.533496 5.181169 36 H 4.822402 3.917741 5.456412 3.125728 5.120323 37 H 3.893462 4.631576 7.088359 3.855031 5.911126 38 H 5.145124 4.566480 6.340602 0.976647 2.465590 39 H 6.426994 4.495224 4.501521 2.331793 3.832820 40 H 6.972946 2.577324 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369096 42 H 5.780834 3.093392 5.749180 4.832936 2.128630 43 H 2.449392 6.824948 11.106640 6.073489 6.613410 44 H 7.958227 6.126448 6.627516 4.578579 3.128744 45 H 4.435289 8.713692 12.651301 6.959297 8.009167 46 H 4.893373 7.393379 10.047601 3.846740 5.987007 47 H 6.780742 10.862272 14.484372 8.413379 9.692606 48 H 7.109461 9.856528 12.292800 6.111112 8.123792 6 7 8 9 10 6 N 0.000000 7 N 5.117093 0.000000 8 N 6.985255 2.255318 0.000000 9 N 7.602976 10.709184 12.825230 0.000000 10 C 3.191229 2.945105 4.383107 10.308150 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571979 2.419622 3.596779 10.385354 1.549793 13 C 4.631445 3.311421 4.125867 11.733504 1.531781 14 C 3.005301 5.365022 6.865244 10.069482 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501125 4.152309 4.297946 12.858987 2.570162 17 C 5.440811 3.592124 4.418178 12.085075 2.544934 18 C 1.375826 5.982601 7.793729 6.859203 4.382411 19 C 6.832238 5.042155 4.744888 14.146698 3.860733 20 C 6.783159 4.579374 4.853449 13.434365 3.840038 21 C 6.065517 2.199277 1.324123 12.360998 3.507293 22 C 2.314959 6.420918 7.943115 7.768013 4.753074 23 C 7.360828 5.196048 4.986838 14.384306 4.326838 24 C 2.448988 6.709389 8.678419 5.391740 5.484825 25 C 6.430966 1.323532 1.353616 11.833142 4.039379 26 C 3.734773 7.909874 9.799266 4.832232 6.781738 27 C 2.828015 6.495904 8.632080 4.832473 5.530535 28 C 4.870194 8.771892 10.743110 3.509821 7.876745 29 C 4.212124 7.516045 9.685921 3.509862 6.824120 30 C 5.063493 8.598371 10.693837 2.592089 7.897777 31 C 6.457885 9.733032 11.845868 1.163537 9.214013 32 H 3.327939 4.925403 5.933574 10.930002 2.141519 33 H 2.999419 2.717554 4.209044 9.418664 2.165580 34 H 4.022880 3.298845 3.917526 11.048571 2.202772 35 H 2.764389 5.292332 7.051428 9.268772 2.819094 36 H 4.039513 5.460203 6.747545 11.021578 2.763157 37 H 3.252127 6.374536 7.830168 10.137752 3.497060 38 H 3.752388 1.945246 4.033685 9.615364 1.929747 39 H 5.199069 3.496011 4.751675 11.357903 2.709196 40 H 7.576661 5.867248 5.274366 15.005377 4.724256 41 H 7.518833 5.168706 5.456818 13.820762 4.711593 42 H 6.403158 3.227062 2.154185 12.973369 3.908266 43 H 3.358842 7.255795 8.682586 7.738167 5.766172 44 H 7.142397 2.102567 2.149676 12.020246 4.873405 45 H 4.093872 8.330760 10.071755 5.636194 7.082067 46 H 2.452308 5.728290 7.917506 5.653417 4.738606 47 H 5.836971 9.733178 11.646040 3.491064 8.862115 48 H 4.845919 7.644773 9.863948 3.491079 7.148814 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827707 4.486805 17 C 3.560903 3.635333 1.395886 3.611306 4.890577 18 C 3.665178 4.404095 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851557 5.829180 20 C 4.740727 4.792096 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401067 22 C 3.912915 4.503775 6.154461 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183375 6.522072 24 C 4.924542 5.527750 6.982613 5.318033 3.578032 25 C 5.570240 3.465703 4.006485 6.469742 6.135885 26 C 6.153970 6.680276 8.288283 6.583088 4.722118 27 C 5.200664 5.763250 6.971328 5.365755 4.115779 28 C 7.344228 7.807093 9.382641 7.655737 5.970268 29 C 6.562275 7.035409 8.236768 6.632456 5.501297 30 C 7.522330 7.964617 9.362879 7.679856 6.298507 31 C 8.895492 9.287347 10.656652 8.982930 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618010 34 H 2.745431 1.088792 2.861019 4.219345 3.076984 35 H 2.163972 4.187698 3.522245 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623913 5.704603 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711551 6.238407 5.568330 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339655 6.867092 8.570005 6.883413 4.849157 46 H 4.546964 5.148542 6.111443 4.615924 3.709009 47 H 8.285560 8.718976 10.374759 8.627717 6.868256 48 H 7.027566 7.463062 8.476446 6.967851 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090426 6.840407 4.147330 4.709927 22 C 6.648545 7.243173 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709735 1.467738 9.232392 9.085561 25 C 4.602942 4.080651 7.279572 5.198220 4.728671 26 C 9.106651 9.076555 2.508199 10.473419 10.449417 27 C 8.053501 7.460824 2.478564 9.350573 8.835532 28 C 10.293008 10.057126 3.777475 11.649529 11.440027 29 C 9.369796 8.619523 3.758545 10.646602 9.979895 30 C 10.414196 9.856198 4.267154 11.731566 11.230806 31 C 11.753786 11.065044 5.695680 13.054221 12.426722 32 H 2.755102 3.857035 4.315346 3.989173 4.830325 33 H 4.123341 4.468693 3.612854 5.446800 5.718614 34 H 2.909150 4.161199 4.713773 4.189097 5.155993 35 H 4.550836 3.809537 4.075210 5.572523 4.968488 36 H 3.362113 2.986569 5.339828 4.148932 3.837230 37 H 4.552746 4.616871 4.323523 5.521842 5.572832 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591096 7.109991 3.980712 5.090004 43 H 7.567353 8.279023 2.219692 8.921959 9.548455 44 H 5.483708 4.605619 7.994940 5.958426 5.139997 45 H 9.245807 9.484214 2.740927 10.618046 10.833723 46 H 7.274675 6.488067 2.666037 8.525543 7.850910 47 H 11.234360 11.094289 4.655296 12.600711 12.476569 48 H 9.697097 8.688954 4.628185 10.915324 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711890 8.835111 0.000000 24 C 7.860324 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229725 8.000347 0.000000 26 C 8.956484 3.029916 11.059129 1.403617 9.169632 27 C 7.983356 3.768202 9.669933 1.403621 7.768701 28 C 10.003544 4.411547 12.148268 2.425143 10.004869 29 C 9.139233 4.951285 10.892464 2.426007 8.733198 30 C 10.088768 5.212542 12.075892 2.799651 9.809038 31 C 11.324125 6.617393 13.335238 4.228203 10.894916 32 H 4.797868 4.233765 4.857159 5.688928 5.924619 33 H 3.247278 3.775299 6.101354 4.631405 3.889951 34 H 2.645771 4.497637 5.139726 5.981872 4.132603 35 H 6.304823 4.871557 5.719304 4.864146 6.452134 36 H 5.961838 5.803184 4.322917 6.375282 6.415502 37 H 6.876192 4.697751 5.948897 5.370377 7.496883 38 H 3.671092 5.579693 5.075966 5.536590 3.129197 39 H 4.554374 7.206546 3.375023 7.309999 4.103262 40 H 4.637724 8.530785 2.164090 9.965477 5.932835 41 H 5.519933 9.390085 2.146725 9.746123 5.204035 42 H 1.080769 6.922611 4.803414 8.247907 3.149725 43 H 7.584459 1.081201 9.808005 2.945852 8.443427 44 H 3.135173 8.478634 5.778308 8.578922 1.081216 45 H 9.135429 2.738613 11.322612 2.164559 9.573062 46 H 7.325346 4.029019 8.748700 2.148149 7.001485 47 H 10.886390 5.076619 13.148527 3.409852 10.947176 48 H 9.441582 5.892848 11.027417 3.411071 8.806717 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731908 4.911338 6.825851 6.150596 7.008421 34 H 7.024888 6.428294 8.244728 7.741169 8.563325 35 H 6.187823 4.660812 7.125691 5.841450 6.979783 36 H 7.661151 6.340344 8.715526 7.574380 8.680363 37 H 6.510389 5.573743 7.606906 6.818008 7.743748 38 H 6.874902 5.163966 7.722065 6.239993 7.448571 39 H 8.704081 6.881621 9.575452 7.946373 9.241526 40 H 11.150008 10.190689 12.375516 11.514763 12.545692 41 H 11.133075 9.363957 12.047908 10.426412 11.729339 42 H 9.279413 8.531316 10.408401 9.745136 10.622691 43 H 2.927558 4.311155 4.259440 5.312247 5.292626 44 H 9.750881 8.196923 10.477832 9.042932 10.156039 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323299 3.300968 0.000000 34 H 9.926277 2.578025 1.778472 0.000000 35 H 8.219037 3.061663 4.289580 4.727718 0.000000 36 H 9.955271 2.501188 4.743115 4.520027 1.775663 37 H 9.049605 2.483865 4.905996 4.855765 1.774300 38 H 8.613767 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310391 4.507692 4.621276 3.491033 40 H 13.895341 4.521078 6.125989 4.662506 6.452574 41 H 12.859452 5.808587 6.569946 6.159440 5.525947 42 H 11.905869 4.726936 3.641035 2.544233 6.711959 43 H 6.626649 5.172323 4.590767 5.263125 5.934276 44 H 11.147595 6.857714 4.779914 5.184219 7.047456 45 H 4.583081 6.842651 5.943517 7.047762 6.647675 46 H 4.597639 5.563053 4.413204 5.916067 3.817462 47 H 2.673705 8.957236 7.720735 9.090647 8.141816 48 H 2.673388 8.041602 6.637286 8.267346 6.066382 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133990 4.672334 2.394604 0.000000 40 H 4.961056 6.180681 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195798 7.016108 4.496697 5.224833 4.234369 43 H 6.849193 5.674895 6.556667 8.261244 9.376093 44 H 7.091689 8.242646 3.647940 4.459920 6.724309 45 H 7.970168 6.712377 7.409579 9.223240 11.207163 46 H 5.513669 4.974342 4.243064 5.854098 9.416335 47 H 9.700437 8.515544 8.757584 10.637841 13.290395 48 H 7.821871 7.237562 6.324944 7.910481 11.840017 41 42 43 44 45 41 H 0.000000 42 H 5.989733 0.000000 43 H 10.432977 7.587232 0.000000 44 H 5.409180 4.166874 9.274825 0.000000 45 H 11.589703 9.337866 2.281218 10.236676 0.000000 46 H 8.334680 7.935928 4.777600 7.401190 4.298879 47 H 13.105062 11.246660 4.716157 11.429299 2.459446 48 H 10.351900 10.136567 6.332091 8.996134 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695769059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153183614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2814 2617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2817 2525. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001270 -0.000001734 -0.000001404 2 9 0.000000847 -0.000001210 0.000001052 3 9 -0.000000678 0.000000882 0.000002690 4 8 -0.000000553 0.000000763 0.000000566 5 7 0.000000259 -0.000000528 0.000002399 6 7 0.000000131 -0.000000175 -0.000001427 7 7 -0.000000134 0.000000203 0.000002648 8 7 0.000000255 -0.000000525 0.000004135 9 7 -0.000000819 0.000001223 -0.000003403 10 6 -0.000000051 0.000000027 0.000000597 11 6 0.000000161 -0.000000228 -0.000000626 12 6 0.000000514 -0.000000744 0.000001203 13 6 -0.000000219 0.000000260 0.000001141 14 6 -0.000000377 0.000000568 -0.000001268 15 6 0.000000459 -0.000000603 -0.000001115 16 6 0.000000230 -0.000000354 0.000001285 17 6 -0.000000798 0.000001112 0.000001525 18 6 0.000000516 -0.000000696 -0.000001864 19 6 0.000000102 -0.000000179 0.000001860 20 6 -0.000000983 0.000001338 0.000002010 21 6 0.000000621 -0.000000923 0.000003160 22 6 0.000001133 -0.000001573 -0.000001872 23 6 -0.000000525 0.000000676 0.000002219 24 6 0.000000277 -0.000000288 -0.000002197 25 6 -0.000000204 0.000000221 0.000003680 26 6 0.000000597 -0.000000754 -0.000002803 27 6 -0.000000373 0.000000579 -0.000001925 28 6 0.000000321 -0.000000357 -0.000003146 29 6 -0.000000611 0.000000971 -0.000002208 30 6 -0.000000299 0.000000505 -0.000002837 31 6 -0.000000645 0.000000889 -0.000003112 32 1 0.000000538 -0.000000736 -0.000000572 33 1 0.000000562 -0.000000805 0.000000883 34 1 0.000000949 -0.000001344 0.000001096 35 1 -0.000000746 0.000001067 -0.000001307 36 1 -0.000000577 0.000000839 -0.000000888 37 1 -0.000000218 0.000000355 -0.000002083 38 1 -0.000000602 0.000000821 0.000001297 39 1 -0.000001175 0.000001613 0.000001341 40 1 0.000000457 -0.000000686 0.000001997 41 1 -0.000001470 0.000002004 0.000002272 42 1 0.000001043 -0.000001503 0.000003063 43 1 0.000001546 -0.000002111 -0.000002219 44 1 -0.000000586 0.000000729 0.000004225 45 1 0.000001071 -0.000001430 -0.000003048 46 1 -0.000000652 0.000000936 -0.000001446 47 1 0.000000582 -0.000000736 -0.000003589 48 1 -0.000001143 0.000001641 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 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= 1.64D-10 DEPred=-3.10D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.81203688D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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0.00000 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20571 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 0.00000 -0.00000 -0.00000 2.17427 D54 1.11577 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87911 -0.00000 0.00000 -0.00001 -0.00001 1.87911 D64 -1.25140 -0.00000 0.00000 -0.00001 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3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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 0.000010 0.000004 NO Predicted change in Energy=-8.824243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632793 2.627172 2 9 0 -3.562661 -1.018515 1.751300 3 9 0 -6.953587 -0.906301 -1.481004 4 8 0 -0.769909 0.275811 -1.203408 5 7 0 -2.139051 1.986196 0.764147 6 7 0 1.556393 -1.068326 0.257606 7 7 0 -1.855460 2.696747 -0.349162 8 7 0 -3.726672 3.486148 0.631590 9 7 0 8.613811 0.927542 -1.746044 10 6 0 -1.497875 -0.216072 -0.101651 11 6 0 -0.873039 -1.582426 0.305174 12 6 0 -1.382070 0.793755 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536137 -0.888747 15 6 0 0.489375 -1.405800 0.914326 16 6 0 -3.934346 -0.803643 0.467647 17 6 0 -3.417769 -0.208007 -1.772169 18 6 0 2.655992 -0.964097 1.077920 19 6 0 -5.274481 -0.974183 0.158671 20 6 0 -4.752309 -0.367952 -2.134254 21 6 0 -3.261212 2.458870 1.325382 22 6 0 2.411948 -1.233487 2.402317 23 6 0 -5.660316 -0.748649 -1.156149 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836347 3.584688 -0.383245 26 6 0 5.139641 -0.644938 1.221770 27 6 0 3.983056 -0.109428 -0.833029 28 6 0 6.342571 -0.258782 0.652486 29 6 0 5.180599 0.277887 -1.414167 30 6 0 6.368005 0.206165 -0.671381 31 6 0 7.605751 0.603573 -1.263678 32 1 0 -1.530975 -2.008815 1.069280 33 1 0 -0.331596 1.063818 1.198893 34 1 0 -1.765742 0.383475 2.000965 35 1 0 -0.133827 -2.135143 -1.652080 36 1 0 -1.794015 -2.674794 -1.327222 37 1 0 -0.424409 -3.511144 -0.570265 38 1 0 -0.985535 1.225443 -1.277860 39 1 0 -2.686370 0.083518 -2.517737 40 1 0 -5.988707 -1.269883 0.918401 41 1 0 -5.088735 -0.202485 -3.152002 42 1 0 -3.687342 2.035988 2.224073 43 1 0 3.095248 -1.209122 3.239875 44 1 0 -2.900787 4.328133 -1.165654 45 1 0 5.137249 -1.017211 2.241203 46 1 0 3.057628 -0.056168 -1.396369 47 1 0 7.264179 -0.319458 1.222291 48 1 0 5.204282 0.637569 -2.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998333 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058259 4.821099 7 N 5.869748 4.596700 6.344597 2.787309 1.350838 8 N 7.094574 4.644636 5.845481 4.734546 2.188142 9 N 9.345223 12.817372 15.677279 9.421963 11.092603 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373432 2.395725 3.814251 12 C 3.593723 2.916478 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110092 6.391087 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983020 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255242 9.944619 4.298677 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884013 3.516317 5.730079 4.167387 1.340764 22 C 1.712524 6.013817 10.143987 5.040183 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078871 5.079832 6.603963 25 C 7.016547 5.125748 6.190777 3.986414 2.087559 26 C 4.702747 8.726398 12.394331 6.453839 7.753170 27 C 4.966852 8.027643 10.984764 4.782914 6.665043 28 C 6.077123 9.994909 13.481797 7.370041 8.774412 29 C 6.285557 9.388581 12.192015 5.954240 7.825641 30 C 6.759504 10.295017 13.392456 7.158053 8.809044 31 C 8.184049 11.681382 14.639032 8.382287 10.049124 32 H 2.797426 2.360846 6.092963 3.311170 4.052528 33 H 3.241508 3.883433 7.410397 2.565954 2.075254 34 H 3.293377 2.292778 6.379762 3.357273 2.058590 35 H 4.400754 4.958503 6.931699 2.533496 5.181169 36 H 4.822404 3.917737 5.456409 3.125730 5.120323 37 H 3.893466 4.631575 7.088358 3.855031 5.911125 38 H 5.145118 4.566480 6.340602 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331794 3.832819 40 H 6.972947 2.577324 2.611576 5.841840 5.044373 41 H 8.347113 5.199728 2.601012 4.762147 5.369095 42 H 5.780830 3.093388 5.749175 4.832935 2.128630 43 H 2.449392 6.824950 11.106641 6.073485 6.613409 44 H 7.958221 6.126447 6.627513 4.578579 3.128744 45 H 4.435289 8.713693 12.651301 6.959293 8.009163 46 H 4.893373 7.393387 10.047602 3.846749 5.987032 47 H 6.780742 10.862274 14.484372 8.413378 9.692609 48 H 7.109462 9.856536 12.292801 6.111120 8.123819 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709202 12.825253 0.000000 10 C 3.191231 2.945105 4.383105 10.308155 0.000000 11 C 2.483688 4.438990 5.825823 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311421 4.125863 11.733507 1.531781 14 C 3.005299 5.365022 6.865241 10.069476 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297943 12.858991 2.570162 17 C 5.440811 3.592124 4.418174 12.085076 2.544934 18 C 1.375826 5.982604 7.793734 6.859203 4.382413 19 C 6.832239 5.042155 4.744883 14.146701 3.860733 20 C 6.783159 4.579374 4.853443 13.434365 3.840038 21 C 6.065523 2.199277 1.324123 12.361018 3.507291 22 C 2.314959 6.420915 7.943115 7.768014 4.753073 23 C 7.360828 5.196048 4.986833 14.384307 4.326838 24 C 2.448988 6.709397 8.678429 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833163 4.039378 26 C 3.734774 7.909875 9.799270 4.832232 6.781739 27 C 2.828014 6.495923 8.632101 4.832473 5.530541 28 C 4.870194 8.771897 10.743118 3.509821 7.876746 29 C 4.212124 7.516067 9.685945 3.509862 6.824127 30 C 5.063493 8.598385 10.693855 2.592089 7.897781 31 C 6.457885 9.733049 11.845889 1.163537 9.214017 32 H 3.327939 4.925403 5.933572 10.930001 2.141519 33 H 2.999427 2.717553 4.209045 9.418679 2.165580 34 H 4.022886 3.298845 3.917526 11.048583 2.202772 35 H 2.764388 5.292332 7.051425 9.268766 2.819094 36 H 4.039511 5.460204 6.747541 11.021573 2.763157 37 H 3.252123 6.374536 7.830166 10.137741 3.497060 38 H 3.752391 1.945247 4.033685 9.615372 1.929747 39 H 5.199069 3.496012 4.751671 11.357904 2.709197 40 H 7.576662 5.867248 5.274362 15.005381 4.724256 41 H 7.518832 5.168706 5.456812 13.820761 4.711593 42 H 6.403164 3.227062 2.154185 12.973389 3.908264 43 H 3.358842 7.255792 8.682586 7.738169 5.766170 44 H 7.142402 2.102567 2.149676 12.020268 4.873404 45 H 4.093873 8.330754 10.071752 5.636194 7.082066 46 H 2.452306 5.728317 7.917534 5.653417 4.738615 47 H 5.836972 9.733179 11.646045 3.491064 8.862115 48 H 4.845918 7.644802 9.863980 3.491079 7.148822 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395395 3.827705 4.486806 17 C 3.560903 3.635333 1.395886 3.611305 4.890577 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370792 2.449858 4.851554 5.829181 20 C 4.740727 4.792096 2.440266 4.674958 6.151929 21 C 4.803776 2.523864 3.402076 5.991570 5.401068 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074315 5.062648 2.795194 5.183373 6.522072 24 C 4.924542 5.527757 6.982615 5.318030 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153971 6.680278 8.288283 6.583089 4.722119 27 C 5.200663 5.763265 6.971332 5.365747 4.115779 28 C 7.344228 7.807098 9.382642 7.655736 5.970269 29 C 6.562274 7.035425 8.236772 6.632447 5.501297 30 C 7.522330 7.964628 9.362881 7.679852 6.298507 31 C 8.895492 9.287359 10.656655 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618011 34 H 2.745431 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522242 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745980 3.881369 2.131164 3.614703 4.907390 40 H 5.161762 5.049967 3.426967 5.636351 6.479509 41 H 5.623913 5.704603 3.426535 5.379791 7.007018 42 H 4.969446 2.862397 3.711547 6.238404 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339656 6.867089 8.570005 6.883418 4.849158 46 H 4.546962 5.148563 6.111449 4.615911 3.709008 47 H 8.285561 8.718979 10.374759 8.627718 6.868256 48 H 7.027565 7.463082 8.476451 6.967839 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439884 4.090423 6.840412 4.147326 4.709923 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709735 1.467738 9.232394 9.085560 25 C 4.602940 4.080649 7.279576 5.198218 4.728668 26 C 9.106653 9.076555 2.508200 10.473420 10.449416 27 C 8.053505 7.460826 2.478564 9.350576 8.835532 28 C 10.293010 10.057125 3.777476 11.649530 11.440027 29 C 9.369800 8.619524 3.758545 10.646605 9.979895 30 C 10.414199 9.856199 4.267154 11.731569 11.230806 31 C 11.753790 11.065045 5.695680 13.054224 12.426722 32 H 2.755103 3.857037 4.315346 3.989174 4.830327 33 H 4.123341 4.468692 3.612860 5.446800 5.718614 34 H 2.909151 4.161200 4.713777 4.189098 5.155993 35 H 4.550833 3.809535 4.075210 5.572520 4.968485 36 H 3.362109 2.986569 5.339827 4.148928 3.837229 37 H 4.552745 4.616870 4.323521 5.521841 5.572831 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348066 4.591092 7.109997 3.980707 5.090000 43 H 7.567354 8.279022 2.219692 8.921961 9.548455 44 H 5.483707 4.605616 7.994944 5.958424 5.139994 45 H 9.245807 9.484213 2.740927 10.618047 10.833722 46 H 7.274680 6.488070 2.666037 8.525547 7.850911 47 H 11.234362 11.094288 4.655296 12.600712 12.476568 48 H 9.697103 8.688956 4.628185 10.915328 10.011842 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711886 8.835112 0.000000 24 C 7.860334 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229722 8.000356 0.000000 26 C 8.956488 3.029916 11.059129 1.403617 9.169634 27 C 7.983377 3.768202 9.669935 1.403621 7.768722 28 C 10.003552 4.411548 12.148269 2.425143 10.004875 29 C 9.139255 4.951286 10.892465 2.426007 8.733222 30 C 10.088784 5.212543 12.075893 2.799651 9.809054 31 C 11.324144 6.617393 13.335239 4.228203 10.894935 32 H 4.797866 4.233765 4.857161 5.688928 5.924618 33 H 3.247279 3.775297 6.101354 4.631414 3.889951 34 H 2.645771 4.497637 5.139726 5.981879 4.132603 35 H 6.304821 4.871558 5.719301 4.864144 6.452133 36 H 5.961835 5.803184 4.322914 6.375280 6.415501 37 H 6.876190 4.697753 5.948896 5.370372 7.496883 38 H 3.671091 5.579689 5.075966 5.536592 3.129197 39 H 4.554371 7.206544 3.375023 7.309998 4.103260 40 H 4.637721 8.530787 2.164090 9.965479 5.932833 41 H 5.519929 9.390083 2.146725 9.746122 5.204032 42 H 1.080769 6.922613 4.803409 8.247917 3.149725 43 H 7.584459 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778305 8.578931 1.081216 45 H 9.135426 2.738613 11.322612 2.164559 9.573057 46 H 7.325372 4.029020 8.748702 2.148149 7.001513 47 H 10.886394 5.076618 13.148527 3.409852 10.947178 48 H 9.441610 5.892849 11.027419 3.411071 8.806749 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731911 4.911357 6.825857 6.150615 7.008434 34 H 7.024891 6.428308 8.244733 7.741184 8.563336 35 H 6.187825 4.660804 7.125691 5.841441 6.979779 36 H 7.661152 6.340337 8.715525 7.574373 8.680358 37 H 6.510390 5.573730 7.606904 6.817994 7.743739 38 H 6.874900 5.163977 7.722066 6.240005 7.448577 39 H 8.704080 6.881622 9.575451 7.946374 9.241525 40 H 11.150010 10.190693 12.375518 11.514767 12.545695 41 H 11.133073 9.363957 12.047907 10.426411 11.729338 42 H 9.279418 8.531335 10.408410 9.745157 10.622707 43 H 2.927558 4.311157 4.259440 5.312249 5.292627 44 H 9.750883 8.196944 10.477839 9.042957 10.156055 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323314 3.300968 0.000000 34 H 9.926289 2.578024 1.778472 0.000000 35 H 8.219031 3.061663 4.289581 4.727718 0.000000 36 H 9.955266 2.501187 4.743115 4.520026 1.775663 37 H 9.049595 2.483866 4.905997 4.855765 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486974 39 H 10.381275 4.310393 4.507692 4.621277 3.491031 40 H 13.895344 4.521079 6.125989 4.662507 6.452571 41 H 12.859450 5.808589 6.569946 6.159440 5.525943 42 H 11.905887 4.726933 3.641036 2.544233 6.711957 43 H 6.626650 5.172324 4.590765 5.263125 5.934278 44 H 11.147614 6.857713 4.779914 5.184219 7.047455 45 H 4.583081 6.842653 5.943513 7.047760 6.647681 46 H 4.597639 5.563051 4.413229 5.916085 3.817448 47 H 2.673705 8.957236 7.720738 9.090650 8.141818 48 H 2.673388 8.041601 6.637310 8.267364 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983456 4.821910 0.000000 39 H 3.133992 4.672334 2.394604 0.000000 40 H 4.961052 6.180679 6.006825 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501089 4.303193 42 H 6.195793 7.016105 4.496696 5.224829 4.234364 43 H 6.849194 5.674897 6.556663 8.261242 9.376095 44 H 7.091688 8.242646 3.647940 4.459918 6.724308 45 H 7.970173 6.712383 7.409574 9.223238 11.207165 46 H 5.513658 4.974323 4.243081 5.854100 9.416339 47 H 9.700438 8.515544 8.757583 10.637839 13.290396 48 H 7.821861 7.237543 6.324960 7.910483 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989729 0.000000 43 H 10.432976 7.587234 0.000000 44 H 5.409177 4.166874 9.274822 0.000000 45 H 11.589702 9.337865 2.281216 10.236670 0.000000 46 H 8.334679 7.935952 4.777602 7.401219 4.298879 47 H 13.105060 11.246666 4.716157 11.429301 2.459445 48 H 10.351900 10.136593 6.332093 8.996167 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694773137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152187575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2231 2132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001240 -0.000001751 -0.000001467 2 9 0.000000836 -0.000001204 0.000001035 3 9 -0.000000659 0.000000883 0.000002703 4 8 -0.000000589 0.000000759 0.000000527 5 7 0.000000389 -0.000000580 0.000002293 6 7 0.000000141 -0.000000158 -0.000001405 7 7 -0.000000213 0.000000188 0.000002637 8 7 0.000000252 -0.000000420 0.000004028 9 7 -0.000000776 0.000001250 -0.000003424 10 6 0.000000024 0.000000010 0.000000635 11 6 0.000000182 -0.000000185 -0.000000589 12 6 0.000000511 -0.000000717 0.000001197 13 6 -0.000000162 0.000000283 0.000001101 14 6 -0.000000370 0.000000534 -0.000001277 15 6 0.000000442 -0.000000614 -0.000001065 16 6 0.000000202 -0.000000388 0.000001418 17 6 -0.000000859 0.000001114 0.000001448 18 6 0.000000491 -0.000000713 -0.000001861 19 6 0.000000089 -0.000000173 0.000001860 20 6 -0.000001000 0.000001325 0.000002037 21 6 0.000000621 -0.000000903 0.000003190 22 6 0.000001168 -0.000001567 -0.000001882 23 6 -0.000000515 0.000000706 0.000002138 24 6 0.000000270 -0.000000296 -0.000002196 25 6 -0.000000209 0.000000178 0.000003788 26 6 0.000000650 -0.000000767 -0.000002801 27 6 -0.000000372 0.000000615 -0.000001974 28 6 0.000000316 -0.000000358 -0.000003195 29 6 -0.000000562 0.000000975 -0.000002151 30 6 -0.000000231 0.000000533 -0.000002880 31 6 -0.000000809 0.000000832 -0.000003033 32 1 0.000000535 -0.000000736 -0.000000577 33 1 0.000000548 -0.000000800 0.000000887 34 1 0.000000929 -0.000001362 0.000001104 35 1 -0.000000740 0.000001074 -0.000001312 36 1 -0.000000586 0.000000838 -0.000000892 37 1 -0.000000222 0.000000359 -0.000002081 38 1 -0.000000602 0.000000823 0.000001306 39 1 -0.000001155 0.000001607 0.000001351 40 1 0.000000455 -0.000000683 0.000002007 41 1 -0.000001463 0.000001998 0.000002286 42 1 0.000001012 -0.000001515 0.000003120 43 1 0.000001560 -0.000002106 -0.000002220 44 1 -0.000000583 0.000000711 0.000004236 45 1 0.000001060 -0.000001453 -0.000003043 46 1 -0.000000652 0.000000948 -0.000001435 47 1 0.000000568 -0.000000752 -0.000003589 48 1 -0.000001161 0.000001659 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001464 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 0.000000028 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 Trust test= 0.00D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.84029111D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00000 1.06836 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94723 0.00000 0.00000 0.00001 0.00001 1.94724 D14 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25597 D15 -0.18816 0.00000 0.00000 0.00001 0.00001 -0.18814 D16 -0.02037 -0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 0.00000 0.00000 0.00000 0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 -0.00001 -0.00001 -2.99386 D19 0.15641 0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12779 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16878 D37 -2.95659 -0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20571 0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07506 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03875 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87911 0.00000 0.00000 0.00002 0.00002 1.87913 D64 -1.25140 0.00000 0.00000 0.00002 0.00002 -1.25138 D65 -2.23769 0.00000 0.00000 0.00002 0.00002 -2.23767 D66 0.91498 0.00000 0.00000 0.00002 0.00002 0.91501 D67 -0.15535 0.00000 0.00000 0.00002 0.00002 -0.15533 D68 2.99732 0.00000 0.00000 0.00002 0.00002 2.99734 D69 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01977 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00003 0.00003 -2.96782 D90 0.17577 0.00000 0.00000 0.00003 0.00003 0.17581 D91 0.18829 0.00000 0.00000 0.00004 0.00004 0.18832 D92 -2.95127 0.00000 0.00000 0.00004 0.00004 -2.95124 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.224874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632829 2.627168 2 9 0 -3.562655 -1.018493 1.751311 3 9 0 -6.953599 -0.906289 -1.480973 4 8 0 -0.769912 0.275781 -1.203429 5 7 0 -2.139027 1.986197 0.764118 6 7 0 1.556386 -1.068333 0.257607 7 7 0 -1.855440 2.696733 -0.349202 8 7 0 -3.726629 3.486169 0.631565 9 7 0 8.613791 0.927610 -1.746016 10 6 0 -1.497873 -0.216085 -0.101661 11 6 0 -0.873045 -1.582440 0.305175 12 6 0 -1.382054 0.793753 1.068241 13 6 0 -2.971757 -0.418652 -0.466334 14 6 0 -0.802267 -2.536160 -0.888738 15 6 0 0.489371 -1.405816 0.914326 16 6 0 -3.934346 -0.803631 0.467659 17 6 0 -3.417778 -0.208027 -1.772167 18 6 0 2.655987 -0.964111 1.077920 19 6 0 -5.274484 -0.974164 0.158692 20 6 0 -4.752321 -0.367965 -2.134243 21 6 0 -3.261174 2.458891 1.325362 22 6 0 2.411946 -1.233518 2.402314 23 6 0 -5.660325 -0.748643 -1.156128 24 6 0 3.943137 -0.572107 0.491546 25 6 0 -2.836315 3.584686 -0.383281 26 6 0 5.139640 -0.644982 1.221759 27 6 0 3.983038 -0.109369 -0.833004 28 6 0 6.342567 -0.258810 0.652481 29 6 0 5.180579 0.277963 -1.414137 30 6 0 6.367992 0.206198 -0.671365 31 6 0 7.605734 0.603625 -1.263656 32 1 0 -1.530983 -2.008819 1.069284 33 1 0 -0.331576 1.063808 1.198864 34 1 0 -1.765724 0.383484 2.000949 35 1 0 -0.133831 -2.135178 -1.652073 36 1 0 -1.794025 -2.674813 -1.327215 37 1 0 -0.424427 -3.511168 -0.570248 38 1 0 -0.985532 1.225414 -1.277888 39 1 0 -2.686380 0.083484 -2.517743 40 1 0 -5.988708 -1.269849 0.918430 41 1 0 -5.088751 -0.202508 -3.151991 42 1 0 -3.687299 2.036026 2.224063 43 1 0 3.095248 -1.209157 3.239871 44 1 0 -2.900755 4.328123 -1.165698 45 1 0 5.137254 -1.017304 2.241174 46 1 0 3.057605 -0.056076 -1.396334 47 1 0 7.264180 -0.319519 1.222274 48 1 0 5.204254 0.637692 -2.437852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545618 4.266738 6.301770 0.000000 5 N 4.998354 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821077 7 N 5.869772 4.596698 6.344595 2.787308 1.350838 8 N 7.094593 4.644641 5.845497 4.734551 2.188142 9 N 9.345221 12.817350 15.677278 9.421951 11.092541 10 C 3.815775 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593743 2.916478 6.358517 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110100 6.391096 2.829680 4.997057 15 C 1.749178 4.155656 7.834844 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255232 9.944617 4.298682 5.638701 19 C 6.554759 2.338538 2.347879 4.869179 4.354465 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884030 3.516322 5.730092 4.167391 1.340764 22 C 1.712524 6.013810 10.143985 5.040197 5.810474 23 C 7.505984 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623856 11.078870 5.079831 6.603933 25 C 7.016569 5.125749 6.190783 3.986417 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753162 27 C 4.966851 8.027620 10.984761 4.782896 6.664974 28 C 6.077123 9.994897 13.481798 7.370043 8.774392 29 C 6.285555 9.388557 12.192013 5.954221 7.825566 30 C 6.759502 10.294998 13.392455 7.158044 8.808994 31 C 8.184046 11.681361 14.639031 8.382276 10.049066 32 H 2.797423 2.360847 6.092958 3.311170 4.052530 33 H 3.241534 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292776 6.379760 3.357273 2.058590 35 H 4.400744 4.958512 6.931715 2.533496 5.181169 36 H 4.822397 3.917752 5.456420 3.125722 5.120324 37 H 3.893449 4.631581 7.088364 3.855030 5.911126 38 H 5.145139 4.566480 6.340601 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331791 3.832822 40 H 6.972942 2.577324 2.611575 5.841839 5.044372 41 H 8.347116 5.199729 2.601012 4.762146 5.369098 42 H 5.780843 3.093398 5.749193 4.832940 2.128631 43 H 2.449393 6.824943 11.106638 6.073501 6.613416 44 H 7.958245 6.126447 6.627519 4.578581 3.128744 45 H 4.435289 8.713690 12.651301 6.959308 8.009181 46 H 4.893372 7.393359 10.047598 3.846716 5.986937 47 H 6.780742 10.862265 14.484373 8.413385 9.692602 48 H 7.109460 9.856508 12.292798 6.111092 8.123722 6 7 8 9 10 6 N 0.000000 7 N 5.117079 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709140 12.825173 0.000000 10 C 3.191222 2.945104 4.383111 10.308137 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311420 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069497 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501121 4.152307 4.297952 12.858977 2.570163 17 C 5.440811 3.592124 4.418189 12.085073 2.544934 18 C 1.375826 5.982594 7.793716 6.859202 4.382409 19 C 6.832236 5.042152 4.744895 14.146690 3.860733 20 C 6.783160 4.579374 4.853461 13.434366 3.840038 21 C 6.065501 2.199277 1.324123 12.360946 3.507296 22 C 2.314959 6.420926 7.943116 7.768011 4.753078 23 C 7.360827 5.196046 4.986849 14.384303 4.326838 24 C 2.448989 6.709371 8.678393 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833090 4.039381 26 C 3.734771 7.909874 9.799258 4.832231 6.781737 27 C 2.828018 6.495853 8.632023 4.832472 5.530519 28 C 4.870193 8.771882 10.743091 3.509821 7.876741 29 C 4.212127 7.515990 9.685857 3.509862 6.824104 30 C 5.063493 8.598336 10.693792 2.592089 7.897766 31 C 6.457886 9.732992 11.845816 1.163537 9.214000 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999399 2.717556 4.209043 9.418623 2.165581 34 H 4.022864 3.298845 3.917526 11.048536 2.202771 35 H 2.764394 5.292331 7.051435 9.268786 2.819096 36 H 4.039517 5.460200 6.747553 11.021591 2.763156 37 H 3.252139 6.374534 7.830173 10.137779 3.497060 38 H 3.752382 1.945245 4.033688 9.615343 1.929747 39 H 5.199069 3.496012 4.751686 11.357904 2.709196 40 H 7.576658 5.867245 5.274372 15.005368 4.724257 41 H 7.518834 5.168706 5.456832 13.820767 4.711593 42 H 6.403142 3.227062 2.154185 12.973316 3.908271 43 H 3.358843 7.255807 8.682589 7.738163 5.766176 44 H 7.142384 2.102567 2.149676 12.020193 4.873406 45 H 4.093868 8.330779 10.071769 5.636194 7.082071 46 H 2.452314 5.728216 7.917431 5.653416 4.738582 47 H 5.836969 9.733179 11.646033 3.491064 8.862114 48 H 4.845922 7.644697 9.863864 3.491078 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404084 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402087 5.991578 5.401065 22 C 3.912916 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527730 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469745 6.135884 26 C 6.153968 6.680270 8.288283 6.583084 4.722116 27 C 5.200667 5.763209 6.971318 5.365777 4.115781 28 C 7.344227 7.807080 9.382639 7.655738 5.970267 29 C 6.562278 7.035367 8.236758 6.632479 5.501299 30 C 7.522331 7.964587 9.362872 7.679869 6.298507 31 C 8.895493 9.287315 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745978 3.881369 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623912 5.704603 3.426535 5.379795 7.007020 42 H 4.969452 2.862398 3.711560 6.238416 5.568326 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183227 6.978360 45 H 6.339650 6.867101 8.570008 6.883399 4.849153 46 H 4.546969 5.148486 6.111429 4.615959 3.709013 47 H 8.285558 8.718971 10.374759 8.627713 6.868254 48 H 7.027570 7.463009 8.476432 6.967882 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090436 6.840392 4.147337 4.709937 22 C 6.648542 7.243177 1.373374 8.011387 8.523864 23 C 2.370382 2.387632 8.613852 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085562 25 C 4.602944 4.080658 7.279563 5.198222 4.728678 26 C 9.106648 9.076558 2.508199 10.473416 10.449420 27 C 8.053490 7.460820 2.478564 9.350564 8.835531 28 C 10.293003 10.057128 3.777475 11.649525 11.440030 29 C 9.369784 8.619519 3.758545 10.646594 9.979894 30 C 10.414187 9.856197 4.267154 11.731560 11.230807 31 C 11.753776 11.065042 5.695679 13.054214 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909148 4.161199 4.713759 4.189095 5.155992 35 H 4.550845 3.809545 4.075211 5.572534 4.968498 36 H 3.362122 2.986569 5.339830 4.148943 3.837233 37 H 4.552750 4.616871 4.323529 5.521847 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869943 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348080 4.591108 7.109975 3.980723 5.090018 43 H 7.567351 8.279027 2.219692 8.921956 9.548458 44 H 5.483709 4.605624 7.994933 5.958427 5.140002 45 H 9.245806 9.484219 2.740926 10.618045 10.833726 46 H 7.274660 6.488060 2.666037 8.525532 7.850907 47 H 11.234357 11.094292 4.655296 12.600709 12.476572 48 H 9.697083 8.688948 4.628185 10.915314 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711900 8.835111 0.000000 24 C 7.860299 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229729 8.000326 0.000000 26 C 8.956474 3.029917 11.059129 1.403617 9.169629 27 C 7.983303 3.768199 9.669930 1.403621 7.768647 28 C 10.003525 4.411547 12.148268 2.425143 10.004855 29 C 9.139174 4.951283 10.892460 2.426007 8.733137 30 C 10.088725 5.212541 12.075890 2.799650 9.808998 31 C 11.324076 6.617390 13.335235 4.228202 10.894869 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775304 6.101354 4.631381 3.889951 34 H 2.645771 4.497635 5.139725 5.981851 4.132603 35 H 6.304828 4.871553 5.719315 4.864151 6.452138 36 H 5.961847 5.803182 4.322925 6.375288 6.415505 37 H 6.876197 4.697747 5.948901 5.370391 7.496886 38 H 3.671094 5.579704 5.075965 5.536583 3.129199 39 H 4.554383 7.206552 3.375023 7.310001 4.103270 40 H 4.637730 8.530781 2.164090 9.965471 5.932836 41 H 5.519944 9.390088 2.146725 9.746126 5.204043 42 H 1.080769 6.922606 4.803427 8.247880 3.149724 43 H 7.584460 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478641 5.778311 8.578903 1.081216 45 H 9.135439 2.738616 11.322612 2.164558 9.573081 46 H 7.325276 4.029016 8.748694 2.148149 7.001409 47 H 10.886380 5.076619 13.148527 3.409852 10.947174 48 H 9.441506 5.892845 11.027412 3.411071 8.806634 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731901 4.911286 6.825836 6.150543 7.008385 34 H 7.024879 6.428255 8.244713 7.741129 8.563295 35 H 6.187818 4.660836 7.125690 5.841474 6.979795 36 H 7.661148 6.340363 8.715526 7.574400 8.680373 37 H 6.510388 5.573781 7.606912 6.818046 7.743771 38 H 6.874907 5.163938 7.722064 6.239964 7.448555 39 H 8.704086 6.881619 9.575456 7.946371 9.241527 40 H 11.150003 10.190680 12.375510 11.514754 12.545684 41 H 11.133079 9.363960 12.047913 10.426415 11.729344 42 H 9.279400 8.531263 10.408378 9.745078 10.622647 43 H 2.927560 4.311151 4.259439 5.312242 5.292622 44 H 9.750881 8.196868 10.477821 9.042870 10.155998 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323260 3.300970 0.000000 34 H 9.926244 2.578026 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727716 0.000000 36 H 9.955283 2.501189 4.743113 4.520029 1.775664 37 H 9.049631 2.483864 4.905995 4.855764 1.774300 38 H 8.613748 4.033237 2.566724 3.473949 3.486974 39 H 10.381276 4.310387 4.507693 4.621276 3.491038 40 H 13.895331 4.521077 6.125988 4.662505 6.452585 41 H 12.859456 5.808583 6.569947 6.159439 5.525957 42 H 11.905819 4.726942 3.641032 2.544233 6.711967 43 H 6.626644 5.172323 4.590775 5.263125 5.934272 44 H 11.147547 6.857715 4.779915 5.184219 7.047460 45 H 4.583081 6.842647 5.943530 7.047767 6.647658 46 H 4.597639 5.563058 4.413133 5.916016 3.817504 47 H 2.673705 8.957234 7.720729 9.090639 8.141809 48 H 2.673387 8.041607 6.637221 8.267296 6.066417 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133984 4.672332 2.394604 0.000000 40 H 4.961069 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195810 7.016115 4.496699 5.224843 4.234380 43 H 6.849191 5.674890 6.556680 8.261251 9.376088 44 H 7.091690 8.242648 3.647941 4.459927 6.724309 45 H 7.970154 6.712358 7.409594 9.223246 11.207161 46 H 5.513699 4.974397 4.243018 5.854093 9.416324 47 H 9.700432 8.515541 8.757589 10.637847 13.290390 48 H 7.821900 7.237613 6.324902 7.910477 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989747 0.000000 43 H 10.432981 7.587228 0.000000 44 H 5.409188 4.166874 9.274835 0.000000 45 H 11.589707 9.337872 2.281226 10.236697 0.000000 46 H 8.334681 7.935861 4.777594 7.401112 4.298879 47 H 13.105068 11.246647 4.716158 11.429300 2.459447 48 H 10.351903 10.136494 6.332085 8.996046 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698636645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156051468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2621 2160. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001298 -0.000001679 -0.000001273 2 9 0.000000887 -0.000001210 0.000001039 3 9 -0.000000668 0.000000894 0.000002682 4 8 -0.000000461 0.000000818 0.000000679 5 7 0.000000448 -0.000000450 0.000002291 6 7 0.000000068 -0.000000179 -0.000001369 7 7 -0.000000292 0.000000277 0.000002802 8 7 0.000000264 -0.000000424 0.000004107 9 7 -0.000000813 0.000001233 -0.000003391 10 6 -0.000000138 0.000000133 0.000000490 11 6 0.000000212 -0.000000338 -0.000000619 12 6 0.000000469 -0.000000815 0.000001222 13 6 -0.000000223 0.000000204 0.000001287 14 6 -0.000000392 0.000000665 -0.000001213 15 6 0.000000469 -0.000000629 -0.000001327 16 6 0.000000322 -0.000000328 0.000001253 17 6 -0.000000817 0.000001118 0.000001471 18 6 0.000000709 -0.000000628 -0.000001789 19 6 0.000000008 -0.000000184 0.000001805 20 6 -0.000000952 0.000001357 0.000001990 21 6 0.000000494 -0.000000981 0.000003179 22 6 0.000001104 -0.000001585 -0.000002038 23 6 -0.000000558 0.000000629 0.000002266 24 6 0.000000119 -0.000000299 -0.000002226 25 6 -0.000000060 0.000000125 0.000003505 26 6 0.000000479 -0.000000764 -0.000002805 27 6 -0.000000380 0.000000497 -0.000001759 28 6 0.000000372 -0.000000343 -0.000003141 29 6 -0.000000735 0.000000988 -0.000002294 30 6 -0.000000323 0.000000468 -0.000002725 31 6 -0.000000452 0.000000924 -0.000003225 32 1 0.000000498 -0.000000732 -0.000000567 33 1 0.000000576 -0.000000840 0.000000863 34 1 0.000000979 -0.000001326 0.000001140 35 1 -0.000000746 0.000001058 -0.000001322 36 1 -0.000000592 0.000000836 -0.000000896 37 1 -0.000000208 0.000000339 -0.000002089 38 1 -0.000000609 0.000000780 0.000001278 39 1 -0.000001209 0.000001613 0.000001321 40 1 0.000000461 -0.000000684 0.000002001 41 1 -0.000001454 0.000002003 0.000002298 42 1 0.000001039 -0.000001577 0.000003140 43 1 0.000001502 -0.000002131 -0.000002210 44 1 -0.000000613 0.000000741 0.000004258 45 1 0.000001097 -0.000001413 -0.000003066 46 1 -0.000000647 0.000000933 -0.000001450 47 1 0.000000590 -0.000000732 -0.000003589 48 1 -0.000001124 0.000001637 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004258 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 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= -5.09D-11 DEPred=-1.22D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.10382228D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.091856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632791 2.627173 2 9 0 -3.562662 -1.018513 1.751300 3 9 0 -6.953586 -0.906302 -1.481004 4 8 0 -0.769908 0.275810 -1.203407 5 7 0 -2.139051 1.986197 0.764146 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855459 2.696748 -0.349163 8 7 0 -3.726673 3.486147 0.631585 9 7 0 8.613810 0.927543 -1.746045 10 6 0 -1.497874 -0.216071 -0.101650 11 6 0 -0.873039 -1.582426 0.305176 12 6 0 -1.382070 0.793756 1.068262 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802257 -2.536137 -0.888745 15 6 0 0.489375 -1.405799 0.914327 16 6 0 -3.934346 -0.803642 0.467648 17 6 0 -3.417769 -0.208008 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974182 0.158671 20 6 0 -4.752308 -0.367954 -2.134255 21 6 0 -3.261214 2.458869 1.325378 22 6 0 2.411948 -1.233486 2.402317 23 6 0 -5.660316 -0.748650 -1.156149 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836347 3.584687 -0.383248 26 6 0 5.139642 -0.644945 1.221767 27 6 0 3.983055 -0.109420 -0.833026 28 6 0 6.342572 -0.258790 0.652483 29 6 0 5.180598 0.277895 -1.414165 30 6 0 6.368005 0.206165 -0.671381 31 6 0 7.605750 0.603573 -1.263679 32 1 0 -1.530975 -2.008814 1.069282 33 1 0 -0.331596 1.063819 1.198893 34 1 0 -1.765742 0.383477 2.000966 35 1 0 -0.133827 -2.135144 -1.652078 36 1 0 -1.794015 -2.674794 -1.327220 37 1 0 -0.424409 -3.511144 -0.570263 38 1 0 -0.985534 1.225443 -1.277860 39 1 0 -2.686369 0.083516 -2.517737 40 1 0 -5.988707 -1.269882 0.918401 41 1 0 -5.088733 -0.202488 -3.152003 42 1 0 -3.687344 2.035987 2.224069 43 1 0 3.095248 -1.209119 3.239875 44 1 0 -2.900787 4.328132 -1.165657 45 1 0 5.137251 -1.017225 2.241198 46 1 0 3.057625 -0.056154 -1.396364 47 1 0 7.264181 -0.319471 1.222285 48 1 0 5.204279 0.637583 -2.437894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545599 4.266737 6.301771 0.000000 5 N 4.998333 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821100 7 N 5.869748 4.596700 6.344598 2.787309 1.350838 8 N 7.094574 4.644634 5.845478 4.734545 2.188142 9 N 9.345223 12.817372 15.677278 9.421962 11.092602 10 C 3.815764 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593723 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423566 2.826790 14 C 3.952750 4.110091 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298676 5.638717 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884013 3.516315 5.730076 4.167386 1.340765 22 C 1.712524 6.013817 10.143987 5.040181 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603963 25 C 7.016547 5.125747 6.190776 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453839 7.753174 27 C 4.966852 8.027641 10.984762 4.782911 6.665039 28 C 6.077124 9.994910 13.481797 7.370040 8.774415 29 C 6.285556 9.388579 12.192014 5.954237 7.825637 30 C 6.759504 10.295017 13.392455 7.158052 8.809044 31 C 8.184048 11.681382 14.639031 8.382286 10.049123 32 H 2.797427 2.360846 6.092963 3.311170 4.052528 33 H 3.241508 3.883433 7.410397 2.565954 2.075255 34 H 3.293377 2.292778 6.379763 3.357273 2.058591 35 H 4.400754 4.958503 6.931697 2.533496 5.181169 36 H 4.822404 3.917737 5.456407 3.125731 5.120322 37 H 3.893467 4.631576 7.088357 3.855031 5.911125 38 H 5.145117 4.566480 6.340603 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331794 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780831 3.093385 5.749171 4.832934 2.128630 43 H 2.449392 6.824951 11.106641 6.073484 6.613408 44 H 7.958221 6.126446 6.627513 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959294 8.009170 46 H 4.893373 7.393384 10.047600 3.846745 5.987023 47 H 6.780742 10.862276 14.484372 8.413378 9.692614 48 H 7.109461 9.856534 12.292798 6.111117 8.123812 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709200 12.825253 0.000000 10 C 3.191231 2.945105 4.383104 10.308154 0.000000 11 C 2.483687 4.438991 5.825822 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311422 4.125861 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069477 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152310 4.297940 12.858991 2.570162 17 C 5.440811 3.592125 4.418171 12.085075 2.544934 18 C 1.375826 5.982603 7.793735 6.859203 4.382412 19 C 6.832239 5.042156 4.744881 14.146700 3.860733 20 C 6.783158 4.579376 4.853441 13.434364 3.840038 21 C 6.065524 2.199277 1.324123 12.361019 3.507290 22 C 2.314959 6.420915 7.943116 7.768014 4.753072 23 C 7.360828 5.196049 4.986830 14.384306 4.326838 24 C 2.448988 6.709396 8.678429 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833162 4.039377 26 C 3.734773 7.909879 9.799275 4.832232 6.781740 27 C 2.828015 6.495918 8.632096 4.832473 5.530539 28 C 4.870194 8.771899 10.743123 3.509821 7.876747 29 C 4.212124 7.516061 9.685941 3.509863 6.824125 30 C 5.063493 8.598383 10.693855 2.592089 7.897781 31 C 6.457885 9.733047 11.845889 1.163537 9.214017 32 H 3.327939 4.925403 5.933571 10.930001 2.141519 33 H 2.999427 2.717553 4.209045 9.418679 2.165580 34 H 4.022886 3.298845 3.917527 11.048583 2.202772 35 H 2.764388 5.292332 7.051423 9.268767 2.819094 36 H 4.039511 5.460205 6.747539 11.021573 2.763157 37 H 3.252123 6.374536 7.830164 10.137742 3.497060 38 H 3.752390 1.945247 4.033684 9.615371 1.929747 39 H 5.199068 3.496013 4.751669 11.357902 2.709197 40 H 7.576662 5.867248 5.274359 15.005380 4.724256 41 H 7.518831 5.168708 5.456810 13.820759 4.711593 42 H 6.403165 3.227062 2.154185 12.973390 3.908263 43 H 3.358842 7.255791 8.682587 7.738168 5.766170 44 H 7.142402 2.102567 2.149676 12.020266 4.873403 45 H 4.093872 8.330760 10.071761 5.636194 7.082067 46 H 2.452308 5.728307 7.917524 5.653417 4.738611 47 H 5.836971 9.733184 11.646052 3.491064 8.862117 48 H 4.845918 7.644793 9.863971 3.491079 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665178 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740727 4.792097 2.440266 4.674957 6.151928 21 C 4.803775 2.523864 3.402074 5.991568 5.401068 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527757 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006482 6.469739 6.135884 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763262 6.971330 5.365749 4.115779 28 C 7.344228 7.807101 9.382642 7.655735 5.970268 29 C 6.562274 7.035422 8.236770 6.632450 5.501297 30 C 7.522330 7.964627 9.362881 7.679852 6.298507 31 C 8.895492 9.287359 10.656654 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728871 39 H 3.745980 3.881370 2.131164 3.614703 4.907390 40 H 5.161762 5.049966 3.426967 5.636350 6.479509 41 H 5.623912 5.704603 3.426535 5.379790 7.007018 42 H 4.969445 2.862397 3.711544 6.238402 5.568331 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867094 8.570006 6.883414 4.849157 46 H 4.546963 5.148556 6.111446 4.615916 3.709009 47 H 8.285560 8.718983 10.374760 8.627716 6.868256 48 H 7.027565 7.463077 8.476448 6.967843 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090421 6.840413 4.147324 4.709920 22 C 6.648546 7.243171 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085560 25 C 4.602939 4.080648 7.279576 5.198217 4.728668 26 C 9.106654 9.076555 2.508199 10.473421 10.449416 27 C 8.053504 7.460824 2.478564 9.350574 8.835531 28 C 10.293011 10.057125 3.777476 11.649531 11.440026 29 C 9.369799 8.619522 3.758545 10.646604 9.979893 30 C 10.414199 9.856198 4.267154 11.731568 11.230805 31 C 11.753789 11.065044 5.695680 13.054224 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830327 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909151 4.161200 4.713778 4.189098 5.155994 35 H 4.550832 3.809533 4.075210 5.572519 4.968483 36 H 3.362109 2.986568 5.339827 4.148927 3.837228 37 H 4.552745 4.616870 4.323521 5.521840 5.572830 38 H 3.982395 2.866163 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414801 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348062 4.591089 7.109999 3.980702 5.089996 43 H 7.567354 8.279021 2.219692 8.921961 9.548454 44 H 5.483706 4.605616 7.994943 5.958423 5.139993 45 H 9.245808 9.484213 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525545 7.850909 47 H 11.234363 11.094288 4.655296 12.600713 12.476567 48 H 9.697101 8.688954 4.628184 10.915326 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860335 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229721 8.000356 0.000000 26 C 8.956494 3.029916 11.059129 1.403617 9.169638 27 C 7.983373 3.768202 9.669933 1.403621 7.768717 28 C 10.003557 4.411548 12.148268 2.425143 10.004879 29 C 9.139252 4.951285 10.892464 2.426007 8.733216 30 C 10.088785 5.212543 12.075892 2.799651 9.809053 31 C 11.324144 6.617393 13.335238 4.228203 10.894934 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631414 3.889951 34 H 2.645771 4.497638 5.139727 5.981879 4.132604 35 H 6.304819 4.871559 5.719299 4.864144 6.452131 36 H 5.961832 5.803184 4.322912 6.375280 6.415500 37 H 6.876189 4.697753 5.948895 5.370372 7.496882 38 H 3.671090 5.579688 5.075967 5.536591 3.129196 39 H 4.554370 7.206543 3.375023 7.309997 4.103259 40 H 4.637718 8.530788 2.164090 9.965479 5.932832 41 H 5.519927 9.390083 2.146725 9.746120 5.204031 42 H 1.080769 6.922615 4.803405 8.247919 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778305 8.578930 1.081216 45 H 9.135435 2.738614 11.322612 2.164559 9.573065 46 H 7.325364 4.029019 8.748700 2.148149 7.001503 47 H 10.886401 5.076619 13.148527 3.409852 10.947185 48 H 9.441603 5.892848 11.027417 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911353 6.825860 6.150611 7.008434 34 H 7.024894 6.428306 8.244735 7.741182 8.563336 35 H 6.187823 4.660807 7.125690 5.841444 6.979779 36 H 7.661151 6.340340 8.715524 7.574375 8.680359 37 H 6.510386 5.573733 7.606901 6.817997 7.743739 38 H 6.874902 5.163972 7.722067 6.240001 7.448576 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150010 10.190691 12.375518 11.514766 12.545695 41 H 11.133072 9.363955 12.047906 10.426409 11.729337 42 H 9.279424 8.531332 10.408415 9.745154 10.622709 43 H 2.927559 4.311156 4.259441 5.312248 5.292627 44 H 9.750887 8.196938 10.477842 9.042951 10.156054 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323313 3.300967 0.000000 34 H 9.926289 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727719 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049596 2.483866 4.905998 4.855766 1.774300 38 H 8.613773 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310393 4.507692 4.621277 3.491029 40 H 13.895343 4.521079 6.125989 4.662507 6.452570 41 H 12.859449 5.808589 6.569946 6.159441 5.525941 42 H 11.905889 4.726931 3.641037 2.544233 6.711954 43 H 6.626650 5.172324 4.590764 5.263125 5.934278 44 H 11.147613 6.857713 4.779914 5.184220 7.047454 45 H 4.583081 6.842652 5.943520 7.047765 6.647677 46 H 4.597639 5.563052 4.413221 5.916080 3.817454 47 H 2.673705 8.957236 7.720742 9.090654 8.141816 48 H 2.673388 8.041602 6.637304 8.267360 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961051 6.180679 6.006825 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195789 7.016103 4.496695 5.224827 4.234360 43 H 6.849194 5.674897 6.556661 8.261241 9.376096 44 H 7.091687 8.242645 3.647939 4.459917 6.724307 45 H 7.970169 6.712377 7.409577 9.223239 11.207166 46 H 5.513663 4.974330 4.243074 5.854098 9.416337 47 H 9.700435 8.515540 8.757585 10.637839 13.290397 48 H 7.821865 7.237549 6.324954 7.910480 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409177 4.166875 9.274821 0.000000 45 H 11.589701 9.337874 2.281219 10.236677 0.000000 46 H 8.334677 7.935944 4.777600 7.401208 4.298879 47 H 13.105059 11.246674 4.716158 11.429307 2.459445 48 H 10.351897 10.136587 6.332092 8.996157 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696036233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153450512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3219 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001183 -0.000001771 -0.000001547 2 9 0.000000820 -0.000001197 0.000001003 3 9 -0.000000589 0.000000884 0.000002733 4 8 -0.000000649 0.000000723 0.000000501 5 7 0.000000583 -0.000000586 0.000002091 6 7 0.000000094 -0.000000173 -0.000001355 7 7 -0.000000289 0.000000183 0.000002577 8 7 0.000000255 -0.000000368 0.000003873 9 7 -0.000000837 0.000001234 -0.000003398 10 6 0.000000184 -0.000000006 0.000000628 11 6 0.000000253 -0.000000151 -0.000000496 12 6 0.000000502 -0.000000692 0.000001201 13 6 -0.000000052 0.000000328 0.000001064 14 6 -0.000000361 0.000000483 -0.000001292 15 6 0.000000432 -0.000000597 -0.000001037 16 6 0.000000090 -0.000000465 0.000001653 17 6 -0.000000988 0.000001126 0.000001279 18 6 0.000000461 -0.000000723 -0.000001886 19 6 0.000000080 -0.000000160 0.000001813 20 6 -0.000001053 0.000001296 0.000002116 21 6 0.000000513 -0.000000841 0.000003309 22 6 0.000001227 -0.000001558 -0.000001884 23 6 -0.000000491 0.000000751 0.000002033 24 6 0.000000269 -0.000000300 -0.000002187 25 6 -0.000000183 0.000000109 0.000003995 26 6 0.000000681 -0.000000770 -0.000002815 27 6 -0.000000364 0.000000645 -0.000002016 28 6 0.000000289 -0.000000421 -0.000003056 29 6 -0.000000681 0.000000970 -0.000002180 30 6 -0.000000352 0.000000496 -0.000002847 31 6 -0.000000571 0.000000920 -0.000003141 32 1 0.000000529 -0.000000733 -0.000000596 33 1 0.000000532 -0.000000785 0.000000891 34 1 0.000000893 -0.000001386 0.000001124 35 1 -0.000000732 0.000001086 -0.000001322 36 1 -0.000000606 0.000000837 -0.000000901 37 1 -0.000000231 0.000000374 -0.000002080 38 1 -0.000000615 0.000000840 0.000001318 39 1 -0.000001110 0.000001610 0.000001367 40 1 0.000000461 -0.000000682 0.000002013 41 1 -0.000001447 0.000001995 0.000002306 42 1 0.000000987 -0.000001526 0.000003173 43 1 0.000001583 -0.000002103 -0.000002200 44 1 -0.000000572 0.000000685 0.000004244 45 1 0.000001057 -0.000001458 -0.000003037 46 1 -0.000000634 0.000000953 -0.000001431 47 1 0.000000589 -0.000000750 -0.000003596 48 1 -0.000001144 0.000001675 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001466 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 0.000000052 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= 6.46D-11 DEPred=-1.09D-11 R=-5.91D+00 Trust test=-5.91D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.06920593D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 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D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000061 0.000004 NO Predicted change in Energy=-3.026980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632853 2.627166 2 9 0 -3.562652 -1.018478 1.751319 3 9 0 -6.953606 -0.906279 -1.480954 4 8 0 -0.769912 0.275760 -1.203441 5 7 0 -2.139010 1.986197 0.764100 6 7 0 1.556382 -1.068339 0.257609 7 7 0 -1.855424 2.696722 -0.349226 8 7 0 -3.726600 3.486182 0.631547 9 7 0 8.613776 0.927657 -1.746000 10 6 0 -1.497871 -0.216095 -0.101667 11 6 0 -0.873049 -1.582449 0.305176 12 6 0 -1.382043 0.793750 1.068228 13 6 0 -2.971757 -0.418657 -0.466333 14 6 0 -0.802274 -2.536177 -0.888732 15 6 0 0.489367 -1.405828 0.914327 16 6 0 -3.934345 -0.803624 0.467667 17 6 0 -3.417782 -0.208039 -1.772166 18 6 0 2.655983 -0.964122 1.077920 19 6 0 -5.274486 -0.974151 0.158705 20 6 0 -4.752328 -0.367972 -2.134236 21 6 0 -3.261149 2.458905 1.325348 22 6 0 2.411945 -1.233539 2.402313 23 6 0 -5.660330 -0.748638 -1.156115 24 6 0 3.943131 -0.572108 0.491549 25 6 0 -2.836292 3.584684 -0.383306 26 6 0 5.139638 -0.645011 1.221751 27 6 0 3.983026 -0.109331 -0.832988 28 6 0 6.342563 -0.258826 0.652477 29 6 0 5.180564 0.278013 -1.414117 30 6 0 6.367981 0.206221 -0.671355 31 6 0 7.605721 0.603661 -1.263642 32 1 0 -1.530989 -2.008822 1.069287 33 1 0 -0.331564 1.063800 1.198846 34 1 0 -1.765713 0.383490 2.000940 35 1 0 -0.133836 -2.135202 -1.652067 36 1 0 -1.794033 -2.674826 -1.327209 37 1 0 -0.424441 -3.511185 -0.570235 38 1 0 -0.985528 1.225395 -1.277906 39 1 0 -2.686385 0.083462 -2.517746 40 1 0 -5.988708 -1.269827 0.918448 41 1 0 -5.088760 -0.202521 -3.151984 42 1 0 -3.687272 2.036050 2.224055 43 1 0 3.095249 -1.209182 3.239869 44 1 0 -2.900731 4.328116 -1.165727 45 1 0 5.137257 -1.017365 2.241155 46 1 0 3.057589 -0.056018 -1.396310 47 1 0 7.264180 -0.319557 1.222261 48 1 0 5.204234 0.637772 -2.437822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545628 4.266738 6.301769 0.000000 5 N 4.998368 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332744 8.687275 3.058253 4.821062 7 N 5.869787 4.596698 6.344594 2.787306 1.350838 8 N 7.094606 4.644645 5.845505 4.734552 2.188142 9 N 9.345220 12.817335 15.677275 9.421940 11.092498 10 C 3.815782 2.888027 5.669553 1.409167 2.451673 11 C 2.840274 3.105376 6.373433 2.395727 3.814250 12 C 3.593756 2.916478 6.358517 2.409045 1.444791 13 C 4.998403 2.372114 4.137916 2.423565 2.826792 14 C 3.952733 4.110105 6.391101 2.829678 4.997057 15 C 1.749177 4.155654 7.834843 2.983030 4.293806 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233279 3.618390 3.615853 2.751131 3.589230 18 C 2.536731 6.255225 9.944616 4.298684 5.638690 19 C 6.554758 2.338538 2.347878 4.869179 4.354466 20 C 7.394412 4.115341 2.358427 4.140097 4.557620 21 C 5.884042 3.516326 5.730099 4.167392 1.340765 22 C 1.712524 6.013806 10.143984 5.040205 5.810476 23 C 7.505984 3.595309 1.342733 4.996781 4.854508 24 C 3.975730 7.623847 11.078868 5.079828 6.603911 25 C 7.016584 5.125751 6.190787 3.986417 2.087559 26 C 4.702747 8.726384 12.394330 6.453849 7.753155 27 C 4.966850 8.027605 10.984757 4.782881 6.664927 28 C 6.077122 9.994889 13.481796 7.370043 8.774376 29 C 6.285554 9.388541 12.192009 5.954205 7.825515 30 C 6.759501 10.294985 13.392452 7.158036 8.808958 31 C 8.184045 11.681348 14.639028 8.382266 10.049026 32 H 2.797422 2.360848 6.092956 3.311170 4.052531 33 H 3.241551 3.883432 7.410397 2.565958 2.075255 34 H 3.293404 2.292774 6.379759 3.357274 2.058590 35 H 4.400738 4.958517 6.931723 2.533495 5.181169 36 H 4.822392 3.917760 5.456427 3.125716 5.120324 37 H 3.893437 4.631584 7.088367 3.855030 5.911126 38 H 5.145152 4.566480 6.340600 0.976647 2.465589 39 H 6.427003 4.495224 4.501521 2.331790 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347118 5.199729 2.601012 4.762145 5.369100 42 H 5.780854 3.093404 5.749202 4.832943 2.128631 43 H 2.449394 6.824939 11.106637 6.073510 6.613421 44 H 7.958259 6.126449 6.627523 4.578580 3.128744 45 H 4.435289 8.713688 12.651300 6.959315 8.009191 46 H 4.893370 7.393341 10.047593 3.846692 5.986874 47 H 6.780742 10.862260 14.484373 8.413387 9.692595 48 H 7.109458 9.856488 12.292793 6.111070 8.123656 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985226 2.255318 0.000000 9 N 7.602977 10.709095 12.825118 0.000000 10 C 3.191216 2.945103 4.383114 10.308123 0.000000 11 C 2.483687 4.438988 5.825830 10.025358 1.556550 12 C 3.571949 2.419622 3.596780 10.385288 1.549793 13 C 4.631438 3.311420 4.125880 11.733486 1.531781 14 C 3.005312 5.365019 6.865255 10.069511 2.546783 15 C 1.297574 4.891374 6.464217 8.861631 2.529195 16 C 5.501117 4.152307 4.297958 12.858966 2.570163 17 C 5.440809 3.592124 4.418197 12.085069 2.544934 18 C 1.375826 5.982585 7.793704 6.859202 4.382405 19 C 6.832233 5.042151 4.744902 14.146682 3.860734 20 C 6.783159 4.579374 4.853471 13.434363 3.840038 21 C 6.065486 2.199277 1.324123 12.360896 3.507299 22 C 2.314960 6.420932 7.943117 7.768009 4.753080 23 C 7.360826 5.196045 4.986857 14.384298 4.326838 24 C 2.448989 6.709352 8.678369 5.391738 5.484811 25 C 6.430939 1.323532 1.353616 11.833038 4.039382 26 C 3.734770 7.909871 9.799249 4.832232 6.781735 27 C 2.828020 6.495803 8.631970 4.832472 5.530502 28 C 4.870192 8.771869 10.743071 3.509821 7.876736 29 C 4.212129 7.515935 9.685797 3.509862 6.824087 30 C 5.063494 8.598300 10.693749 2.592089 7.897754 31 C 6.457886 9.732951 11.845765 1.163537 9.213988 32 H 3.327940 4.925402 5.933582 10.930005 2.141519 33 H 2.999380 2.717557 4.209042 9.418586 2.165581 34 H 4.022850 3.298845 3.917526 11.048506 2.202771 35 H 2.764398 5.292329 7.051439 9.268799 2.819096 36 H 4.039521 5.460197 6.747560 11.021604 2.763155 37 H 3.252150 6.374533 7.830177 10.137806 3.497060 38 H 3.752375 1.945243 4.033688 9.615321 1.929747 39 H 5.199068 3.496013 4.751694 11.357900 2.709195 40 H 7.576654 5.867244 5.274378 15.005358 4.724257 41 H 7.518835 5.168707 5.456841 13.820767 4.711593 42 H 6.403128 3.227063 2.154185 12.973267 3.908275 43 H 3.358843 7.255815 8.682592 7.738159 5.766180 44 H 7.142371 2.102566 2.149676 12.020137 4.873407 45 H 4.093864 8.330793 10.071779 5.636195 7.082074 46 H 2.452318 5.728147 7.917361 5.653416 4.738559 47 H 5.836968 9.733175 11.646023 3.491064 8.862112 48 H 4.845925 7.644625 9.863785 3.491078 7.148771 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060877 0.000000 15 C 1.502810 2.892059 3.854882 2.489387 0.000000 16 C 3.162991 3.070265 1.395396 3.827718 4.486802 17 C 3.560902 3.635334 1.395886 3.611311 4.890579 18 C 3.665178 4.404073 5.861204 4.277689 2.217226 19 C 4.445687 4.370792 2.449858 4.851570 5.829178 20 C 4.740727 4.792097 2.440267 4.674967 6.151930 21 C 4.803782 2.523865 3.402092 5.991583 5.401063 22 C 3.912915 4.503780 6.154463 4.781114 2.437231 23 C 5.074316 5.062648 2.795194 5.183387 6.522071 24 C 4.924542 5.527712 6.982605 5.318046 3.578032 25 C 5.570242 3.465703 4.006492 6.469746 6.135884 26 C 6.153966 6.680264 8.288281 6.583082 4.722115 27 C 5.200668 5.763171 6.971307 5.365797 4.115782 28 C 7.344226 7.807068 9.382636 7.655740 5.970266 29 C 6.562280 7.035328 8.236746 6.632499 5.501300 30 C 7.522331 7.964560 9.362864 7.679880 6.298507 31 C 8.895493 9.287284 10.656636 8.982957 7.708702 32 H 1.094781 2.806528 2.638668 2.154755 2.114108 33 H 2.845081 1.092472 3.455593 4.188005 2.618004 34 H 2.745429 1.088792 2.861017 4.219345 3.076975 35 H 2.163972 4.187695 3.522257 1.090996 2.739844 36 H 2.169374 4.235431 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786087 3.728878 39 H 3.745977 3.881370 2.131163 3.614702 4.907394 40 H 5.161764 5.049966 3.426967 5.636368 6.479505 41 H 5.623912 5.704604 3.426535 5.379798 7.007021 42 H 4.969455 2.862399 3.711567 6.238422 5.568324 43 H 4.949660 5.364131 7.153281 5.830690 3.498204 44 H 6.419489 4.448450 4.798547 7.183228 6.978360 45 H 6.339646 6.867108 8.570009 6.883387 4.849150 46 H 4.546973 5.148435 6.111414 4.615990 3.709015 47 H 8.285556 8.718965 10.374757 8.627710 6.868253 48 H 7.027574 7.462959 8.476417 6.967910 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374534 0.000000 18 C 6.620468 6.751687 0.000000 19 C 1.385826 2.786134 7.983570 0.000000 20 C 2.762026 1.392008 8.096692 2.428515 0.000000 21 C 3.439899 4.090443 6.840379 4.147343 4.709945 22 C 6.648541 7.243180 1.373374 8.011385 8.523866 23 C 2.370383 2.387632 8.613850 1.388699 1.387838 24 C 7.880914 7.709734 1.467738 9.232383 9.085561 25 C 4.602947 4.080662 7.279553 5.198225 4.728683 26 C 9.106645 9.076559 2.508199 10.473413 10.449421 27 C 8.053478 7.460814 2.478564 9.350556 8.835527 28 C 10.292998 10.057128 3.777475 11.649521 11.440030 29 C 9.369772 8.619513 3.758545 10.646584 9.979890 30 C 10.414177 9.856194 4.267153 11.731552 11.230805 31 C 11.753766 11.065038 5.695679 13.054206 12.426720 32 H 2.755100 3.857028 4.315346 3.989170 4.830318 33 H 4.123340 4.468695 3.612828 5.446799 5.718616 34 H 2.909146 4.161198 4.713748 4.189093 5.155991 35 H 4.550851 3.809552 4.075212 5.572541 4.968506 36 H 3.362130 2.986568 5.339832 4.148951 3.837236 37 H 4.552753 4.616872 4.323535 5.521851 5.572835 38 H 3.982394 2.866162 4.858446 5.029614 4.178624 39 H 3.355148 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651565 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348088 4.591116 7.109961 3.980732 5.090027 43 H 7.567349 8.279031 2.219691 8.921954 9.548460 44 H 5.483711 4.605628 7.994924 5.958429 5.140007 45 H 9.245806 9.484221 2.740925 10.618044 10.833727 46 H 7.274646 6.488051 2.666038 8.525521 7.850901 47 H 11.234354 11.094294 4.655296 12.600706 12.476573 48 H 9.697068 8.688939 4.628185 10.915303 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711907 8.835110 0.000000 24 C 7.860275 2.536344 9.745380 0.000000 25 C 2.089828 7.649767 5.229733 8.000304 0.000000 26 C 8.956465 3.029918 11.059128 1.403617 9.169623 27 C 7.983253 3.768197 9.669924 1.403621 7.768594 28 C 10.003505 4.411547 12.148266 2.425143 10.004839 29 C 9.139119 4.951280 10.892454 2.426007 8.733077 30 C 10.088685 5.212539 12.075886 2.799650 9.808956 31 C 11.324031 6.617389 13.335231 4.228202 10.894821 32 H 4.797876 4.233763 4.857154 5.688929 5.924622 33 H 3.247275 3.775307 6.101355 4.631358 3.889951 34 H 2.645771 4.497634 5.139723 5.981834 4.132603 35 H 6.304832 4.871550 5.719324 4.864156 6.452140 36 H 5.961853 5.803180 4.322931 6.375292 6.415507 37 H 6.876200 4.697744 5.948904 5.370404 7.496887 38 H 3.671094 5.579712 5.075964 5.536575 3.129198 39 H 4.554389 7.206556 3.375023 7.310001 4.103274 40 H 4.637736 8.530777 2.164090 9.965465 5.932838 41 H 5.519951 9.390091 2.146725 9.746127 5.204048 42 H 1.080769 6.922603 4.803436 8.247855 3.149724 43 H 7.584461 1.081201 9.808004 2.945850 8.443442 44 H 3.135173 8.478646 5.778314 8.578881 1.081216 45 H 9.135447 2.738618 11.322612 2.164558 9.573094 46 H 7.325211 4.029013 8.748687 2.148149 7.001337 47 H 10.886369 5.076620 13.148527 3.409852 10.947168 48 H 9.441435 5.892842 11.027405 3.411071 8.806554 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810322 6.134417 8.076450 7.512779 8.386297 33 H 5.731894 4.911239 6.825821 6.150495 7.008352 34 H 7.024872 6.428221 8.244699 7.741092 8.563269 35 H 6.187813 4.660857 7.125690 5.841495 6.979805 36 H 7.661145 6.340380 8.715527 7.574418 8.680383 37 H 6.510387 5.573814 7.606918 6.818081 7.743793 38 H 6.874908 5.163910 7.722060 6.239934 7.448538 39 H 8.704088 6.881615 9.575458 7.946366 9.241525 40 H 11.150000 10.190670 12.375505 11.514743 12.545675 41 H 11.133081 9.363959 12.047915 10.426414 11.729344 42 H 9.279388 8.531216 10.408358 9.745025 10.622608 43 H 2.927562 4.311147 4.259439 5.312238 5.292619 44 H 9.750876 8.196814 10.477805 9.042807 10.155956 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323224 3.300972 0.000000 34 H 9.926215 2.578028 1.778472 0.000000 35 H 8.219062 3.061663 4.289571 4.727716 0.000000 36 H 9.955295 2.501190 4.743111 4.520031 1.775664 37 H 9.049656 2.483863 4.905993 4.855764 1.774300 38 H 8.613728 4.033237 2.566726 3.473949 3.486973 39 H 10.381273 4.310383 4.507694 4.621275 3.491042 40 H 13.895322 4.521076 6.125988 4.662503 6.452593 41 H 12.859456 5.808580 6.569948 6.159439 5.525964 42 H 11.905774 4.726948 3.641030 2.544233 6.711972 43 H 6.626641 5.172323 4.590780 5.263126 5.934268 44 H 11.147496 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842643 5.943539 7.047773 6.647643 46 H 4.597639 5.563062 4.413070 5.915972 3.817540 47 H 2.673705 8.957233 7.720722 9.090632 8.141804 48 H 2.673387 8.041611 6.637162 8.267251 6.066448 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983445 4.821908 0.000000 39 H 3.133979 4.672331 2.394604 0.000000 40 H 4.961079 6.180691 6.006822 4.954207 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195820 7.016120 4.496700 5.224850 4.234388 43 H 6.849189 5.674885 6.556690 8.261256 9.376084 44 H 7.091690 8.242649 3.647940 4.459931 6.724311 45 H 7.970143 6.712342 7.409606 9.223250 11.207159 46 H 5.513725 4.974445 4.242974 5.854085 9.416312 47 H 9.700429 8.515540 8.757591 10.637849 13.290387 48 H 7.821925 7.237659 6.324861 7.910469 11.839994 41 42 43 44 45 41 H 0.000000 42 H 5.989756 0.000000 43 H 10.432984 7.587226 0.000000 44 H 5.409193 4.166874 9.274843 0.000000 45 H 11.589709 9.337877 2.281233 10.236712 0.000000 46 H 8.334678 7.935801 4.777589 7.401039 4.298879 47 H 13.105070 11.246634 4.716160 11.429294 2.459447 48 H 10.351901 10.136428 6.332080 8.995961 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702414106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159829084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2445 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1683. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2809 2622. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001374 -0.000001665 -0.000001149 2 9 0.000000907 -0.000001223 0.000001088 3 9 -0.000000726 0.000000894 0.000002652 4 8 -0.000000391 0.000000840 0.000000757 5 7 0.000000190 -0.000000363 0.000002515 6 7 0.000000070 -0.000000175 -0.000001440 7 7 -0.000000163 0.000000286 0.000002834 8 7 0.000000283 -0.000000608 0.000004368 9 7 -0.000000859 0.000001211 -0.000003367 10 6 -0.000000316 0.000000157 0.000000426 11 6 0.000000158 -0.000000425 -0.000000725 12 6 0.000000494 -0.000000887 0.000001232 13 6 -0.000000357 0.000000154 0.000001342 14 6 -0.000000416 0.000000730 -0.000001189 15 6 0.000000492 -0.000000619 -0.000001379 16 6 0.000000398 -0.000000243 0.000000935 17 6 -0.000000665 0.000001107 0.000001661 18 6 0.000000781 -0.000000611 -0.000001775 19 6 0.000000026 -0.000000187 0.000001814 20 6 -0.000000903 0.000001386 0.000001932 21 6 0.000000509 -0.000001010 0.000003101 22 6 0.000001018 -0.000001594 -0.000002016 23 6 -0.000000583 0.000000567 0.000002439 24 6 0.000000141 -0.000000290 -0.000002236 25 6 -0.000000057 0.000000212 0.000003244 26 6 0.000000380 -0.000000759 -0.000002810 27 6 -0.000000388 0.000000438 -0.000001663 28 6 0.000000387 -0.000000329 -0.000003137 29 6 -0.000000752 0.000001003 -0.000002353 30 6 -0.000000371 0.000000448 -0.000002681 31 6 -0.000000317 0.000000956 -0.000003290 32 1 0.000000512 -0.000000730 -0.000000557 33 1 0.000000602 -0.000000842 0.000000862 34 1 0.000001016 -0.000001288 0.000001116 35 1 -0.000000758 0.000001044 -0.000001312 36 1 -0.000000563 0.000000839 -0.000000880 37 1 -0.000000200 0.000000329 -0.000002094 38 1 -0.000000600 0.000000777 0.000001257 39 1 -0.000001260 0.000001607 0.000001310 40 1 0.000000464 -0.000000684 0.000001991 41 1 -0.000001471 0.000002013 0.000002260 42 1 0.000001114 -0.000001541 0.000003021 43 1 0.000001469 -0.000002142 -0.000002221 44 1 -0.000000628 0.000000784 0.000004235 45 1 0.000001117 -0.000001396 -0.000003083 46 1 -0.000000655 0.000000929 -0.000001466 47 1 0.000000609 -0.000000727 -0.000003584 48 1 -0.000001110 0.000001625 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004368 RMS 0.000001467 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 0.000000070 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= -3.82D-11 DEPred=-3.03D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.09809055D-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: 0.45650 0.54350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 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-0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.081222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627171 2 9 0 -3.562657 -1.018497 1.751309 3 9 0 -6.953594 -0.906293 -1.480982 4 8 0 -0.769910 0.275789 -1.203422 5 7 0 -2.139033 1.986197 0.764126 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696737 -0.349191 8 7 0 -3.726642 3.486161 0.631567 9 7 0 8.613795 0.927593 -1.746025 10 6 0 -1.497873 -0.216081 -0.101657 11 6 0 -0.873043 -1.582436 0.305176 12 6 0 -1.382058 0.793754 1.068247 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536154 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934346 -0.803633 0.467656 17 6 0 -3.417774 -0.208022 -1.772168 18 6 0 2.655989 -0.964107 1.077921 19 6 0 -5.274483 -0.974168 0.158686 20 6 0 -4.752316 -0.367963 -2.134247 21 6 0 -3.261186 2.458884 1.325364 22 6 0 2.411947 -1.233508 2.402316 23 6 0 -5.660322 -0.748645 -1.156134 24 6 0 3.943139 -0.572107 0.491545 25 6 0 -2.836324 3.584685 -0.383274 26 6 0 5.139641 -0.644977 1.221759 27 6 0 3.983041 -0.109378 -0.833008 28 6 0 6.342569 -0.258809 0.652480 29 6 0 5.180582 0.277949 -1.414143 30 6 0 6.367995 0.206189 -0.671370 31 6 0 7.605738 0.603612 -1.263663 32 1 0 -1.530981 -2.008817 1.069285 33 1 0 -0.331581 1.063811 1.198872 34 1 0 -1.765729 0.383483 2.000955 35 1 0 -0.133831 -2.135169 -1.652073 36 1 0 -1.794023 -2.674808 -1.327214 37 1 0 -0.424423 -3.511162 -0.570250 38 1 0 -0.985531 1.225422 -1.277880 39 1 0 -2.686376 0.083491 -2.517741 40 1 0 -5.988707 -1.269857 0.918422 41 1 0 -5.088745 -0.202504 -3.151995 42 1 0 -3.687314 2.036014 2.224062 43 1 0 3.095249 -1.209146 3.239873 44 1 0 -2.900763 4.328124 -1.165689 45 1 0 5.137255 -1.017292 2.241177 46 1 0 3.057609 -0.056089 -1.396339 47 1 0 7.264182 -0.319514 1.222273 48 1 0 5.204259 0.637671 -2.437861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545612 4.266737 6.301770 0.000000 5 N 4.998348 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821084 7 N 5.869765 4.596699 6.344597 2.787308 1.350838 8 N 7.094588 4.644638 5.845488 4.734548 2.188142 9 N 9.345221 12.817356 15.677277 9.421952 11.092557 10 C 3.815772 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110098 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255235 9.944617 4.298679 5.638705 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884026 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040192 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079829 6.603941 25 C 7.016563 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453844 7.753167 27 C 4.966851 8.027625 10.984760 4.782897 6.664988 28 C 6.077123 9.994902 13.481797 7.370042 8.774400 29 C 6.285555 9.388562 12.192011 5.954222 7.825582 30 C 6.759502 10.295003 13.392454 7.158045 8.809007 31 C 8.184047 11.681367 14.639029 8.382277 10.049081 32 H 2.797425 2.360847 6.092959 3.311170 4.052529 33 H 3.241527 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379761 3.357273 2.058590 35 H 4.400747 4.958509 6.931708 2.533496 5.181169 36 H 4.822399 3.917747 5.456415 3.125725 5.120323 37 H 3.893454 4.631580 7.088361 3.855031 5.911125 38 H 5.145133 4.566479 6.340602 0.976647 2.465589 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199729 2.601012 4.762146 5.369098 42 H 5.780841 3.093392 5.749183 4.832937 2.128631 43 H 2.449392 6.824945 11.106639 6.073495 6.613414 44 H 7.958238 6.126446 6.627516 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959304 8.009182 46 H 4.893371 7.393364 10.047596 3.846720 5.986955 47 H 6.780742 10.862270 14.484373 8.413382 9.692608 48 H 7.109460 9.856513 12.292796 6.111095 8.123741 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602977 10.709155 12.825195 0.000000 10 C 3.191224 2.945105 4.383108 10.308141 0.000000 11 C 2.483687 4.438990 5.825825 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385332 1.549793 13 C 4.631443 3.311421 4.125868 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297947 12.858980 2.570163 17 C 5.440810 3.592125 4.418182 12.085072 2.544934 18 C 1.375826 5.982596 7.793722 6.859202 4.382409 19 C 6.832236 5.042154 4.744888 14.146692 3.860733 20 C 6.783159 4.579375 4.853453 13.434364 3.840038 21 C 6.065507 2.199277 1.324123 12.360966 3.507294 22 C 2.314959 6.420923 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678404 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833108 4.039379 26 C 3.734771 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495866 8.632040 4.832472 5.530523 28 C 4.870193 8.771888 10.743102 3.509821 7.876742 29 C 4.212126 7.516005 9.685877 3.509862 6.824108 30 C 5.063493 8.598347 10.693809 2.592089 7.897769 31 C 6.457886 9.733005 11.845836 1.163537 9.214004 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999407 2.717555 4.209044 9.418638 2.165580 34 H 4.022870 3.298845 3.917527 11.048549 2.202772 35 H 2.764392 5.292331 7.051429 9.268782 2.819095 36 H 4.039515 5.460202 6.747547 11.021587 2.763156 37 H 3.252135 6.374535 7.830169 10.137770 3.497060 38 H 3.752384 1.945245 4.033685 9.615349 1.929747 39 H 5.199068 3.496013 4.751679 11.357901 2.709196 40 H 7.576659 5.867246 5.274366 15.005371 4.724257 41 H 7.518833 5.168708 5.456823 13.820763 4.711593 42 H 6.403149 3.227062 2.154185 12.973337 3.908268 43 H 3.358842 7.255802 8.682590 7.738164 5.766174 44 H 7.142389 2.102567 2.149676 12.020211 4.873404 45 H 4.093868 8.330778 10.071773 5.636195 7.082071 46 H 2.452313 5.728233 7.917449 5.653417 4.738587 47 H 5.836970 9.733183 11.646043 3.491064 8.862115 48 H 4.845922 7.644717 9.863887 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404088 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851560 5.829180 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402081 5.991574 5.401066 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183378 6.522071 24 C 4.924541 5.527738 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680275 8.288283 6.583084 4.722117 27 C 5.200666 5.763221 6.971320 5.365771 4.115780 28 C 7.344227 7.807087 9.382640 7.655736 5.970267 29 C 6.562277 7.035380 8.236759 6.632472 5.501298 30 C 7.522331 7.964598 9.362873 7.679864 6.298507 31 C 8.895493 9.287326 10.656646 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711553 6.238410 5.568327 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339651 6.867102 8.570008 6.883401 4.849154 46 H 4.546967 5.148501 6.111431 4.615951 3.709012 47 H 8.285558 8.718977 10.374759 8.627712 6.868254 48 H 7.027569 7.463024 8.476434 6.967874 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090430 6.840399 4.147331 4.709930 22 C 6.648544 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602941 4.080654 7.279567 5.198219 4.728674 26 C 9.106650 9.076557 2.508199 10.473418 10.449418 27 C 8.053492 7.460819 2.478564 9.350566 8.835529 28 C 10.293006 10.057126 3.777475 11.649526 11.440028 29 C 9.369787 8.619518 3.758545 10.646595 9.979891 30 C 10.414189 9.856196 4.267154 11.731561 11.230805 31 C 11.753779 11.065041 5.695680 13.054216 12.426720 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468694 3.612846 5.446800 5.718615 34 H 2.909149 4.161200 4.713765 4.189096 5.155993 35 H 4.550840 3.809540 4.075211 5.572528 4.968492 36 H 3.362118 2.986567 5.339829 4.148937 3.837231 37 H 4.552748 4.616870 4.323527 5.521845 5.572831 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591100 7.109982 3.980714 5.090009 43 H 7.567352 8.279025 2.219692 8.921958 9.548457 44 H 5.483707 4.605621 7.994935 5.958424 5.139999 45 H 9.245808 9.484217 2.740926 10.618047 10.833724 46 H 7.274663 6.488059 2.666037 8.525534 7.850905 47 H 11.234359 11.094291 4.655296 12.600711 12.476570 48 H 9.697086 8.688947 4.628185 10.915315 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860309 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229725 8.000334 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983319 3.768200 9.669929 1.403621 7.768662 28 C 10.003536 4.411548 12.148268 2.425143 10.004864 29 C 9.139192 4.951283 10.892459 2.426007 8.733154 30 C 10.088742 5.212541 12.075889 2.799651 9.809012 31 C 11.324095 6.617391 13.335235 4.228203 10.894885 32 H 4.797869 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631390 3.889952 34 H 2.645771 4.497636 5.139726 5.981859 4.132603 35 H 6.304824 4.871555 5.719309 4.864149 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948899 5.370386 7.496884 38 H 3.671092 5.579699 5.075966 5.536584 3.129197 39 H 4.554378 7.206549 3.375023 7.309999 4.103265 40 H 4.637724 8.530783 2.164090 9.965473 5.932833 41 H 5.519937 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922610 4.803417 8.247891 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478638 5.778308 8.578910 1.081216 45 H 9.135444 2.738616 11.322613 2.164558 9.573081 46 H 7.325294 4.029016 8.748694 2.148149 7.001427 47 H 10.886391 5.076620 13.148527 3.409852 10.947181 48 H 9.441527 5.892845 11.027411 3.411071 8.806655 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731907 4.911302 6.825844 6.150559 7.008398 34 H 7.024885 6.428267 8.244720 7.741141 8.563306 35 H 6.187818 4.660830 7.125689 5.841468 6.979791 36 H 7.661147 6.340359 8.715525 7.574395 8.680370 37 H 6.510385 5.573770 7.606908 6.818035 7.743763 38 H 6.874905 5.163944 7.722064 6.239970 7.448559 39 H 8.704083 6.881617 9.575454 7.946369 9.241524 40 H 11.150006 10.190682 12.375513 11.514756 12.545686 41 H 11.133076 9.363956 12.047910 10.426411 11.729340 42 H 9.279410 8.531280 10.408392 9.745096 10.622665 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750885 8.196882 10.477828 9.042887 10.156012 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323274 3.300970 0.000000 34 H 9.926257 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289577 4.727717 0.000000 36 H 9.955279 2.501188 4.743114 4.520028 1.775663 37 H 9.049622 2.483865 4.905996 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473949 3.486974 39 H 10.381273 4.310388 4.507693 4.621277 3.491034 40 H 13.895334 4.521078 6.125988 4.662506 6.452580 41 H 12.859452 5.808584 6.569947 6.159440 5.525950 42 H 11.905839 4.726938 3.641034 2.544233 6.711961 43 H 6.626646 5.172323 4.590771 5.263125 5.934274 44 H 11.147563 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842648 5.943531 7.047770 6.647661 46 H 4.597639 5.563057 4.413152 5.916030 3.817494 47 H 2.673705 8.957234 7.720736 9.090646 8.141810 48 H 2.673388 8.041606 6.637240 8.267310 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672332 2.394605 0.000000 40 H 4.961063 6.180684 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195802 7.016110 4.496697 5.224836 4.234370 43 H 6.849192 5.674892 6.556674 8.261247 9.376091 44 H 7.091687 8.242646 3.647940 4.459923 6.724308 45 H 7.970156 6.712359 7.409591 9.223244 11.207163 46 H 5.513692 4.974383 4.243028 5.854091 9.416325 47 H 9.700431 8.515538 8.757589 10.637844 13.290393 48 H 7.821893 7.237599 6.324912 7.910475 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432979 7.587232 0.000000 44 H 5.409183 4.166874 9.274831 0.000000 45 H 11.589705 9.337879 2.281226 10.236696 0.000000 46 H 8.334677 7.935879 4.777595 7.401130 4.298879 47 H 13.105064 11.246659 4.716159 11.429305 2.459446 48 H 10.351898 10.136515 6.332086 8.996068 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699177169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156591688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2827 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001266 -0.000001733 -0.000001350 2 9 0.000000829 -0.000001195 0.000000967 3 9 -0.000000715 0.000000881 0.000002680 4 8 -0.000000547 0.000000787 0.000000599 5 7 0.000000416 -0.000000532 0.000002280 6 7 0.000000197 -0.000000142 -0.000001380 7 7 -0.000000255 0.000000136 0.000002752 8 7 0.000000266 -0.000000424 0.000004007 9 7 -0.000000784 0.000001251 -0.000003414 10 6 -0.000000087 0.000000057 0.000000562 11 6 0.000000145 -0.000000229 -0.000000605 12 6 0.000000470 -0.000000707 0.000001195 13 6 -0.000000247 0.000000236 0.000001162 14 6 -0.000000389 0.000000561 -0.000001259 15 6 0.000000458 -0.000000628 -0.000001166 16 6 0.000000318 -0.000000361 0.000001368 17 6 -0.000000785 0.000001109 0.000001538 18 6 0.000000522 -0.000000694 -0.000001816 19 6 0.000000111 -0.000000179 0.000001893 20 6 -0.000000971 0.000001347 0.000001983 21 6 0.000000645 -0.000000956 0.000003176 22 6 0.000001173 -0.000001564 -0.000001999 23 6 -0.000000525 0.000000681 0.000002184 24 6 0.000000195 -0.000000305 -0.000002198 25 6 -0.000000205 0.000000230 0.000003720 26 6 0.000000587 -0.000000764 -0.000002824 27 6 -0.000000364 0.000000576 -0.000001889 28 6 0.000000341 -0.000000360 -0.000003165 29 6 -0.000000638 0.000000982 -0.000002207 30 6 -0.000000275 0.000000499 -0.000002814 31 6 -0.000000694 0.000000861 -0.000003095 32 1 0.000000532 -0.000000734 -0.000000576 33 1 0.000000566 -0.000000815 0.000000885 34 1 0.000000949 -0.000001350 0.000001114 35 1 -0.000000733 0.000001075 -0.000001323 36 1 -0.000000582 0.000000840 -0.000000889 37 1 -0.000000214 0.000000351 -0.000002083 38 1 -0.000000601 0.000000803 0.000001284 39 1 -0.000001181 0.000001609 0.000001337 40 1 0.000000445 -0.000000685 0.000002005 41 1 -0.000001468 0.000002002 0.000002281 42 1 0.000001023 -0.000001529 0.000003125 43 1 0.000001523 -0.000002118 -0.000002223 44 1 -0.000000589 0.000000715 0.000004247 45 1 0.000001077 -0.000001437 -0.000003050 46 1 -0.000000640 0.000000944 -0.000001441 47 1 0.000000574 -0.000000744 -0.000003594 48 1 -0.000001142 0.000001652 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000019 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= -3.59D-11 DEPred=-3.08D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.56601029D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96782 0.00000 0.00000 0.00001 0.00001 -2.96781 D90 0.17580 0.00000 0.00000 0.00001 0.00001 0.17582 D91 0.18832 0.00000 0.00000 0.00001 0.00001 0.18834 D92 -2.95124 0.00000 0.00000 0.00002 0.00002 -2.95122 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000016 0.000004 NO Predicted change in Energy=-2.120509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632832 2.627169 2 9 0 -3.562654 -1.018488 1.751314 3 9 0 -6.953600 -0.906288 -1.480969 4 8 0 -0.769911 0.275776 -1.203431 5 7 0 -2.139023 1.986198 0.764114 6 7 0 1.556385 -1.068334 0.257608 7 7 0 -1.855435 2.696731 -0.349207 8 7 0 -3.726624 3.486170 0.631557 9 7 0 8.613787 0.927621 -1.746013 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305176 12 6 0 -1.382051 0.793753 1.068238 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536164 -0.888736 15 6 0 0.489370 -1.405818 0.914327 16 6 0 -3.934345 -0.803629 0.467661 17 6 0 -3.417778 -0.208030 -1.772167 18 6 0 2.655986 -0.964113 1.077921 19 6 0 -5.274484 -0.974161 0.158696 20 6 0 -4.752322 -0.367968 -2.134242 21 6 0 -3.261170 2.458894 1.325356 22 6 0 2.411946 -1.233521 2.402315 23 6 0 -5.660326 -0.748643 -1.156125 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836310 3.584684 -0.383289 26 6 0 5.139640 -0.644995 1.221755 27 6 0 3.983034 -0.109354 -0.832998 28 6 0 6.342567 -0.258820 0.652478 29 6 0 5.180574 0.277980 -1.414130 30 6 0 6.367989 0.206203 -0.671363 31 6 0 7.605731 0.603633 -1.263653 32 1 0 -1.530984 -2.008819 1.069286 33 1 0 -0.331573 1.063807 1.198860 34 1 0 -1.765721 0.383487 2.000948 35 1 0 -0.133834 -2.135183 -1.652071 36 1 0 -1.794027 -2.674816 -1.327212 37 1 0 -0.424430 -3.511172 -0.570244 38 1 0 -0.985530 1.225410 -1.277892 39 1 0 -2.686381 0.083478 -2.517744 40 1 0 -5.988707 -1.269844 0.918435 41 1 0 -5.088752 -0.202514 -3.151990 42 1 0 -3.687295 2.036030 2.224058 43 1 0 3.095248 -1.209161 3.239871 44 1 0 -2.900750 4.328121 -1.165707 45 1 0 5.137257 -1.017330 2.241165 46 1 0 3.057600 -0.056052 -1.396324 47 1 0 7.264182 -0.319539 1.222266 48 1 0 5.204248 0.637721 -2.437842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266738 6.301770 0.000000 5 N 4.998357 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869775 4.596698 6.344597 2.787307 1.350838 8 N 7.094596 4.644640 5.845496 4.734549 2.188142 9 N 9.345220 12.817346 15.677277 9.421947 11.092531 10 C 3.815776 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593746 2.916477 6.358518 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110101 6.391096 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298681 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884033 3.516321 5.730091 4.167390 1.340765 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623854 11.078869 5.079829 6.603928 25 C 7.016572 5.125749 6.190784 3.986415 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753164 27 C 4.966850 8.027615 10.984759 4.782890 6.664960 28 C 6.077123 9.994896 13.481797 7.370043 8.774391 29 C 6.285554 9.388552 12.192011 5.954215 7.825551 30 C 6.759502 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681358 14.639030 8.382273 10.049057 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241537 3.883432 7.410397 2.565956 2.075255 34 H 3.293395 2.292775 6.379761 3.357273 2.058590 35 H 4.400744 4.958513 6.931714 2.533495 5.181169 36 H 4.822396 3.917753 5.456420 3.125721 5.120324 37 H 3.893447 4.631582 7.088363 3.855030 5.911126 38 H 5.145141 4.566479 6.340602 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832823 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369100 42 H 5.780846 3.093396 5.749192 4.832939 2.128631 43 H 2.449393 6.824941 11.106638 6.073502 6.613417 44 H 7.958247 6.126447 6.627520 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959310 8.009189 46 H 4.893371 7.393353 10.047595 3.846707 5.986916 47 H 6.780742 10.862265 14.484373 8.413386 9.692605 48 H 7.109459 9.856501 12.292795 6.111084 8.123701 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709129 12.825161 0.000000 10 C 3.191221 2.945104 4.383110 10.308133 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571960 2.419622 3.596779 10.385313 1.549793 13 C 4.631441 3.311421 4.125873 11.733493 1.531781 14 C 3.005308 5.365020 6.865249 10.069501 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152308 4.297951 12.858974 2.570163 17 C 5.440810 3.592125 4.418188 12.085072 2.544934 18 C 1.375826 5.982591 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744895 14.146688 3.860733 20 C 6.783159 4.579375 4.853461 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360935 3.507296 22 C 2.314959 6.420927 7.943117 7.768011 4.753078 23 C 7.360826 5.196047 4.986848 14.384302 4.326838 24 C 2.448988 6.709366 8.678389 5.391739 5.484816 25 C 6.430949 1.323532 1.353616 11.833078 4.039380 26 C 3.734770 7.909876 9.799260 4.832232 6.781738 27 C 2.828019 6.495837 8.632007 4.832472 5.530514 28 C 4.870192 8.771881 10.743091 3.509821 7.876740 29 C 4.212127 7.515973 9.685840 3.509862 6.824099 30 C 5.063493 8.598327 10.693783 2.592089 7.897763 31 C 6.457886 9.732982 11.845805 1.163537 9.213997 32 H 3.327940 4.925403 5.933578 10.930004 2.141519 33 H 2.999395 2.717556 4.209043 9.418614 2.165580 34 H 4.022861 3.298845 3.917527 11.048529 2.202771 35 H 2.764395 5.292330 7.051433 9.268790 2.819095 36 H 4.039518 5.460200 6.747552 11.021595 2.763156 37 H 3.252141 6.374534 7.830172 10.137785 3.497060 38 H 3.752380 1.945244 4.033686 9.615337 1.929747 39 H 5.199069 3.496014 4.751686 11.357902 2.709196 40 H 7.576657 5.867246 5.274371 15.005365 4.724257 41 H 7.518834 5.168708 5.456831 13.820766 4.711593 42 H 6.403139 3.227062 2.154185 12.973306 3.908270 43 H 3.358842 7.255807 8.682590 7.738162 5.766177 44 H 7.142381 2.102567 2.149676 12.020179 4.873405 45 H 4.093866 8.330788 10.071779 5.636195 7.082073 46 H 2.452316 5.728192 7.917407 5.653417 4.738574 47 H 5.836968 9.733182 11.646037 3.491064 8.862115 48 H 4.845923 7.644674 9.863840 3.491079 7.148785 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740727 4.792098 2.440267 4.674963 6.151929 21 C 4.803779 2.523864 3.402086 5.991577 5.401064 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062649 2.795194 5.183381 6.522071 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153967 6.680271 8.288283 6.583082 4.722116 27 C 5.200667 5.763198 6.971314 5.365784 4.115781 28 C 7.344226 7.807080 9.382638 7.655737 5.970267 29 C 6.562278 7.035355 8.236754 6.632485 5.501299 30 C 7.522331 7.964581 9.362870 7.679871 6.298507 31 C 8.895493 9.287308 10.656642 8.982947 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623912 5.704604 3.426535 5.379794 7.007020 42 H 4.969451 2.862398 3.711559 6.238415 5.568325 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978360 45 H 6.339648 6.867107 8.570009 6.883393 4.849152 46 H 4.546970 5.148469 6.111423 4.615970 3.709013 47 H 8.285557 8.718973 10.374759 8.627710 6.868254 48 H 7.027571 7.462994 8.476427 6.967892 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439893 4.090435 6.840390 4.147336 4.709936 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602944 4.080658 7.279561 5.198222 4.728678 26 C 9.106648 9.076558 2.508199 10.473416 10.449420 27 C 8.053486 7.460818 2.478564 9.350561 8.835529 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369780 8.619516 3.758545 10.646590 9.979892 30 C 10.414184 9.856196 4.267153 11.731558 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612838 5.446799 5.718615 34 H 2.909148 4.161199 4.713757 4.189095 5.155993 35 H 4.550845 3.809545 4.075212 5.572534 4.968498 36 H 3.362123 2.986568 5.339830 4.148943 3.837232 37 H 4.552750 4.616871 4.323531 5.521847 5.572833 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348078 4.591106 7.109973 3.980721 5.090016 43 H 7.567350 8.279028 2.219691 8.921955 9.548458 44 H 5.483709 4.605624 7.994931 5.958427 5.140003 45 H 9.245807 9.484220 2.740926 10.618046 10.833726 46 H 7.274655 6.488056 2.666037 8.525528 7.850904 47 H 11.234357 11.094293 4.655296 12.600709 12.476572 48 H 9.697078 8.688944 4.628185 10.915310 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711899 8.835110 0.000000 24 C 7.860294 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229729 8.000321 0.000000 26 C 8.956477 3.029917 11.059128 1.403617 9.169631 27 C 7.983288 3.768198 9.669927 1.403621 7.768630 28 C 10.003524 4.411547 12.148267 2.425143 10.004855 29 C 9.139158 4.951281 10.892458 2.426007 8.733118 30 C 10.088717 5.212540 12.075888 2.799650 9.808988 31 C 11.324067 6.617390 13.335234 4.228203 10.894857 32 H 4.797872 4.233764 4.857155 5.688929 5.924620 33 H 3.247277 3.775304 6.101355 4.631376 3.889952 34 H 2.645771 4.497635 5.139725 5.981847 4.132603 35 H 6.304827 4.871553 5.719315 4.864153 6.452137 36 H 5.961846 5.803181 4.322924 6.375289 6.415504 37 H 6.876196 4.697747 5.948901 5.370394 7.496885 38 H 3.671093 5.579705 5.075965 5.536581 3.129197 39 H 4.554383 7.206552 3.375023 7.310001 4.103270 40 H 4.637729 8.530780 2.164090 9.965469 5.932836 41 H 5.519943 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922607 4.803425 8.247875 3.149725 43 H 7.584461 1.081201 9.808003 2.945850 8.443437 44 H 3.135173 8.478642 5.778311 8.578898 1.081216 45 H 9.135448 2.738617 11.322613 2.164558 9.573091 46 H 7.325254 4.029014 8.748691 2.148149 7.001384 47 H 10.886384 5.076620 13.148527 3.409852 10.947178 48 H 9.441484 5.892844 11.027409 3.411071 8.806608 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731903 4.911272 6.825835 6.150529 7.008377 34 H 7.024880 6.428245 8.244712 7.741118 8.563289 35 H 6.187815 4.660844 7.125689 5.841481 6.979798 36 H 7.661146 6.340369 8.715525 7.574406 8.680376 37 H 6.510384 5.573791 7.606911 6.818056 7.743776 38 H 6.874908 5.163929 7.722064 6.239954 7.448551 39 H 8.704087 6.881617 9.575457 7.946369 9.241526 40 H 11.150003 10.190676 12.375509 11.514750 12.545681 41 H 11.133079 9.363958 12.047913 10.426414 11.729343 42 H 9.279402 8.531250 10.408378 9.745063 10.622640 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750883 8.196851 10.477820 9.042851 10.155988 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323252 3.300971 0.000000 34 H 9.926238 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289574 4.727717 0.000000 36 H 9.955286 2.501189 4.743112 4.520030 1.775664 37 H 9.049636 2.483864 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566724 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621276 3.491037 40 H 13.895329 4.521077 6.125988 4.662505 6.452585 41 H 12.859455 5.808582 6.569948 6.159440 5.525956 42 H 11.905810 4.726942 3.641033 2.544233 6.711966 43 H 6.626643 5.172323 4.590775 5.263125 5.934272 44 H 11.147534 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943537 7.047773 6.647652 46 H 4.597639 5.563060 4.413112 5.916002 3.817517 47 H 2.673705 8.957233 7.720731 9.090640 8.141806 48 H 2.673388 8.041609 6.637203 8.267282 6.066428 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133982 4.672331 2.394605 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501090 4.303193 42 H 6.195809 7.016114 4.496698 5.224842 4.234378 43 H 6.849190 5.674889 6.556681 8.261251 9.376087 44 H 7.091688 8.242647 3.647940 4.459927 6.724310 45 H 7.970149 6.712349 7.409600 9.223248 11.207161 46 H 5.513709 4.974413 4.243002 5.854089 9.416319 47 H 9.700429 8.515537 8.757592 10.637847 13.290390 48 H 7.821909 7.237627 6.324888 7.910473 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989745 0.000000 43 H 10.432981 7.587228 0.000000 44 H 5.409189 4.166874 9.274837 0.000000 45 H 11.589707 9.337881 2.281230 10.236707 0.000000 46 H 8.334678 7.935842 4.777592 7.401086 4.298879 47 H 13.105068 11.246650 4.716160 11.429304 2.459447 48 H 10.351901 10.136474 6.332083 8.996019 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700799880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158214575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2393 720. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001307 -0.000001705 -0.000001339 2 9 0.000000864 -0.000001217 0.000001058 3 9 -0.000000684 0.000000886 0.000002678 4 8 -0.000000495 0.000000782 0.000000642 5 7 0.000000240 -0.000000466 0.000002433 6 7 0.000000063 -0.000000190 -0.000001433 7 7 -0.000000113 0.000000221 0.000002673 8 7 0.000000296 -0.000000588 0.000004184 9 7 -0.000000797 0.000001231 -0.000003407 10 6 -0.000000133 0.000000070 0.000000517 11 6 0.000000167 -0.000000287 -0.000000629 12 6 0.000000509 -0.000000791 0.000001202 13 6 -0.000000254 0.000000229 0.000001218 14 6 -0.000000390 0.000000617 -0.000001237 15 6 0.000000454 -0.000000609 -0.000001221 16 6 0.000000273 -0.000000321 0.000001189 17 6 -0.000000755 0.000001110 0.000001559 18 6 0.000000608 -0.000000667 -0.000001810 19 6 0.000000087 -0.000000183 0.000001845 20 6 -0.000000970 0.000001354 0.000001981 21 6 0.000000547 -0.000000929 0.000003155 22 6 0.000001089 -0.000001591 -0.000001908 23 6 -0.000000536 0.000000644 0.000002287 24 6 0.000000224 -0.000000287 -0.000002214 25 6 -0.000000194 0.000000246 0.000003587 26 6 0.000000594 -0.000000751 -0.000002788 27 6 -0.000000355 0.000000558 -0.000001904 28 6 0.000000346 -0.000000312 -0.000003243 29 6 -0.000000571 0.000000972 -0.000002199 30 6 -0.000000250 0.000000502 -0.000002819 31 6 -0.000000722 0.000000854 -0.000003083 32 1 0.000000533 -0.000000733 -0.000000573 33 1 0.000000576 -0.000000818 0.000000874 34 1 0.000000967 -0.000001327 0.000001117 35 1 -0.000000745 0.000001062 -0.000001317 36 1 -0.000000575 0.000000839 -0.000000888 37 1 -0.000000214 0.000000354 -0.000002088 38 1 -0.000000613 0.000000804 0.000001284 39 1 -0.000001203 0.000001618 0.000001326 40 1 0.000000458 -0.000000686 0.000001989 41 1 -0.000001469 0.000002009 0.000002274 42 1 0.000001066 -0.000001519 0.000003053 43 1 0.000001529 -0.000002120 -0.000002209 44 1 -0.000000589 0.000000735 0.000004235 45 1 0.000001076 -0.000001415 -0.000003045 46 1 -0.000000663 0.000000924 -0.000001452 47 1 0.000000565 -0.000000733 -0.000003579 48 1 -0.000001149 0.000001620 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001463 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 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= 5.41D-11 DEPred=-2.12D-12 R=-2.55D+01 Trust test=-2.55D+01 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.50033064D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.661406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632790 2.627174 2 9 0 -3.562662 -1.018513 1.751300 3 9 0 -6.953585 -0.906303 -1.481006 4 8 0 -0.769907 0.275812 -1.203406 5 7 0 -2.139051 1.986197 0.764147 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855460 2.696749 -0.349161 8 7 0 -3.726675 3.486145 0.631586 9 7 0 8.613810 0.927541 -1.746045 10 6 0 -1.497874 -0.216071 -0.101650 11 6 0 -0.873039 -1.582426 0.305176 12 6 0 -1.382070 0.793756 1.068263 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802257 -2.536136 -0.888745 15 6 0 0.489375 -1.405799 0.914327 16 6 0 -3.934346 -0.803641 0.467647 17 6 0 -3.417768 -0.208008 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974182 0.158670 20 6 0 -4.752308 -0.367953 -2.134255 21 6 0 -3.261215 2.458867 1.325379 22 6 0 2.411948 -1.233485 2.402317 23 6 0 -5.660315 -0.748650 -1.156150 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836348 3.584686 -0.383247 26 6 0 5.139642 -0.644944 1.221767 27 6 0 3.983055 -0.109422 -0.833027 28 6 0 6.342572 -0.258789 0.652483 29 6 0 5.180598 0.277892 -1.414166 30 6 0 6.368006 0.206164 -0.671382 31 6 0 7.605750 0.603572 -1.263680 32 1 0 -1.530975 -2.008814 1.069282 33 1 0 -0.331596 1.063819 1.198894 34 1 0 -1.765741 0.383477 2.000967 35 1 0 -0.133828 -2.135142 -1.652079 36 1 0 -1.794016 -2.674793 -1.327220 37 1 0 -0.424409 -3.511143 -0.570264 38 1 0 -0.985534 1.225444 -1.277859 39 1 0 -2.686369 0.083517 -2.517737 40 1 0 -5.988707 -1.269882 0.918400 41 1 0 -5.088732 -0.202488 -3.152003 42 1 0 -3.687346 2.035985 2.224069 43 1 0 3.095248 -1.209119 3.239876 44 1 0 -2.900789 4.328132 -1.165656 45 1 0 5.137252 -1.017222 2.241198 46 1 0 3.057626 -0.056158 -1.396366 47 1 0 7.264181 -0.319470 1.222286 48 1 0 5.204280 0.637579 -2.437896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545598 4.266736 6.301772 0.000000 5 N 4.998332 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687275 3.058258 4.821100 7 N 5.869747 4.596700 6.344599 2.787309 1.350838 8 N 7.094573 4.644632 5.845476 4.734544 2.188142 9 N 9.345223 12.817372 15.677277 9.421962 11.092603 10 C 3.815763 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593722 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952750 4.110091 6.391085 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298675 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557617 21 C 5.884012 3.516313 5.730075 4.167385 1.340765 22 C 1.712524 6.013817 10.143986 5.040181 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079830 6.603964 25 C 7.016546 5.125745 6.190775 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453839 7.753174 27 C 4.966852 8.027642 10.984762 4.782911 6.665041 28 C 6.077124 9.994911 13.481797 7.370040 8.774416 29 C 6.285556 9.388580 12.192013 5.954237 7.825639 30 C 6.759504 10.295017 13.392455 7.158051 8.809045 31 C 8.184048 11.681382 14.639030 8.382285 10.049124 32 H 2.797427 2.360846 6.092962 3.311170 4.052528 33 H 3.241507 3.883433 7.410397 2.565953 2.075255 34 H 3.293376 2.292778 6.379764 3.357273 2.058591 35 H 4.400755 4.958503 6.931695 2.533496 5.181169 36 H 4.822405 3.917736 5.456406 3.125732 5.120322 37 H 3.893468 4.631576 7.088356 3.855031 5.911125 38 H 5.145117 4.566479 6.340603 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331795 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780830 3.093382 5.749170 4.832933 2.128630 43 H 2.449391 6.824950 11.106640 6.073483 6.613408 44 H 7.958220 6.126444 6.627512 4.578578 3.128744 45 H 4.435290 8.713696 12.651302 6.959293 8.009169 46 H 4.893373 7.393385 10.047600 3.846745 5.987026 47 H 6.780743 10.862276 14.484372 8.413377 9.692614 48 H 7.109461 9.856534 12.292798 6.111117 8.123814 6 7 8 9 10 6 N 0.000000 7 N 5.117099 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709201 12.825255 0.000000 10 C 3.191231 2.945105 4.383103 10.308154 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571986 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311422 4.125859 11.733506 1.531781 14 C 3.005298 5.365022 6.865238 10.069476 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297938 12.858991 2.570162 17 C 5.440810 3.592126 4.418170 12.085075 2.544934 18 C 1.375826 5.982604 7.793736 6.859203 4.382412 19 C 6.832239 5.042156 4.744878 14.146700 3.860733 20 C 6.783158 4.579376 4.853439 13.434363 3.840038 21 C 6.065524 2.199277 1.324123 12.361021 3.507289 22 C 2.314959 6.420914 7.943116 7.768014 4.753072 23 C 7.360827 5.196049 4.986828 14.384306 4.326838 24 C 2.448988 6.709397 8.678431 5.391740 5.484827 25 C 6.430972 1.323532 1.353616 11.833164 4.039376 26 C 3.734773 7.909879 9.799276 4.832232 6.781739 27 C 2.828015 6.495920 8.632099 4.832473 5.530540 28 C 4.870194 8.771900 10.743124 3.509821 7.876747 29 C 4.212124 7.516064 9.685944 3.509862 6.824126 30 C 5.063493 8.598385 10.693857 2.592089 7.897781 31 C 6.457885 9.733048 11.845891 1.163537 9.214017 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999428 2.717553 4.209046 9.418680 2.165580 34 H 4.022886 3.298845 3.917527 11.048584 2.202772 35 H 2.764388 5.292332 7.051422 9.268766 2.819093 36 H 4.039511 5.460205 6.747537 11.021573 2.763157 37 H 3.252122 6.374536 7.830163 10.137741 3.497060 38 H 3.752390 1.945247 4.033683 9.615371 1.929747 39 H 5.199068 3.496013 4.751668 11.357902 2.709197 40 H 7.576662 5.867248 5.274357 15.005380 4.724256 41 H 7.518831 5.168708 5.456808 13.820758 4.711593 42 H 6.403165 3.227062 2.154185 12.973392 3.908262 43 H 3.358842 7.255790 8.682587 7.738169 5.766169 44 H 7.142402 2.102567 2.149676 12.020269 4.873403 45 H 4.093873 8.330759 10.071761 5.636193 7.082067 46 H 2.452307 5.728310 7.917527 5.653417 4.738612 47 H 5.836971 9.733184 11.646053 3.491063 8.862116 48 H 4.845918 7.644796 9.863975 3.491079 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560903 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402073 5.991567 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527758 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006481 6.469738 6.135884 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763263 6.971330 5.365748 4.115779 28 C 7.344228 7.807101 9.382642 7.655735 5.970269 29 C 6.562274 7.035424 8.236770 6.632449 5.501297 30 C 7.522330 7.964628 9.362880 7.679851 6.298507 31 C 8.895491 9.287360 10.656654 8.982924 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076986 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161761 5.049967 3.426967 5.636349 6.479509 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711543 6.238400 5.568330 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798538 7.183222 6.978360 45 H 6.339656 6.867094 8.570006 6.883415 4.849158 46 H 4.546962 5.148558 6.111446 4.615915 3.709009 47 H 8.285560 8.718982 10.374759 8.627716 6.868256 48 H 7.027565 7.463079 8.476449 6.967841 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090420 6.840414 4.147322 4.709919 22 C 6.648546 7.243171 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709734 1.467738 9.232394 9.085559 25 C 4.602938 4.080647 7.279577 5.198216 4.728667 26 C 9.106654 9.076554 2.508200 10.473420 10.449415 27 C 8.053504 7.460823 2.478564 9.350575 8.835530 28 C 10.293011 10.057124 3.777476 11.649530 11.440026 29 C 9.369799 8.619522 3.758545 10.646604 9.979893 30 C 10.414199 9.856198 4.267154 11.731568 11.230805 31 C 11.753789 11.065043 5.695680 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909152 4.161201 4.713778 4.189099 5.155995 35 H 4.550832 3.809532 4.075211 5.572518 4.968481 36 H 3.362108 2.986567 5.339828 4.148926 3.837227 37 H 4.552744 4.616869 4.323521 5.521840 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348060 4.591088 7.109999 3.980700 5.089995 43 H 7.567354 8.279021 2.219692 8.921961 9.548454 44 H 5.483705 4.605615 7.994944 5.958422 5.139992 45 H 9.245809 9.484213 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525545 7.850908 47 H 11.234363 11.094287 4.655296 12.600713 12.476567 48 H 9.697101 8.688953 4.628184 10.915326 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711883 8.835111 0.000000 24 C 7.860336 2.536345 9.745383 0.000000 25 C 2.089828 7.649755 5.229720 8.000357 0.000000 26 C 8.956494 3.029917 11.059129 1.403617 9.169638 27 C 7.983375 3.768202 9.669933 1.403621 7.768719 28 C 10.003558 4.411548 12.148268 2.425144 10.004880 29 C 9.139254 4.951285 10.892463 2.426007 8.733219 30 C 10.088787 5.212543 12.075892 2.799651 9.809055 31 C 11.324146 6.617393 13.335237 4.228203 10.894936 32 H 4.797863 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631415 3.889952 34 H 2.645771 4.497637 5.139728 5.981880 4.132604 35 H 6.304818 4.871559 5.719298 4.864144 6.452130 36 H 5.961831 5.803184 4.322911 6.375280 6.415499 37 H 6.876188 4.697753 5.948894 5.370372 7.496881 38 H 3.671090 5.579688 5.075966 5.536592 3.129196 39 H 4.554369 7.206543 3.375023 7.309997 4.103258 40 H 4.637716 8.530788 2.164090 9.965479 5.932831 41 H 5.519926 9.390082 2.146725 9.746120 5.204030 42 H 1.080769 6.922615 4.803403 8.247920 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778304 8.578932 1.081216 45 H 9.135435 2.738614 11.322612 2.164559 9.573065 46 H 7.325367 4.029019 8.748700 2.148149 7.001506 47 H 10.886402 5.076619 13.148527 3.409852 10.947185 48 H 9.441606 5.892848 11.027417 3.411071 8.806743 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911355 6.825861 6.150613 7.008435 34 H 7.024893 6.428307 8.244735 7.741183 8.563336 35 H 6.187824 4.660806 7.125690 5.841443 6.979779 36 H 7.661151 6.340339 8.715524 7.574374 8.680359 37 H 6.510387 5.573732 7.606901 6.817995 7.743738 38 H 6.874902 5.163974 7.722067 6.240002 7.448577 39 H 8.704079 6.881619 9.575450 7.946371 9.241524 40 H 11.150010 10.190692 12.375518 11.514766 12.545695 41 H 11.133072 9.363954 12.047905 10.426408 11.729336 42 H 9.279424 8.531334 10.408416 9.745157 10.622710 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750887 8.196941 10.477843 9.042954 10.156056 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323314 3.300968 0.000000 34 H 9.926289 2.578024 1.778471 0.000000 35 H 8.219031 3.061663 4.289581 4.727719 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049594 2.483866 4.905998 4.855766 1.774300 38 H 8.613774 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621278 3.491028 40 H 13.895343 4.521079 6.125989 4.662508 6.452569 41 H 12.859448 5.808588 6.569946 6.159442 5.525940 42 H 11.905890 4.726930 3.641037 2.544233 6.711953 43 H 6.626650 5.172324 4.590764 5.263124 5.934279 44 H 11.147615 6.857712 4.779915 5.184220 7.047453 45 H 4.583081 6.842653 5.943519 7.047764 6.647678 46 H 4.597639 5.563052 4.413224 5.916081 3.817453 47 H 2.673705 8.957236 7.720742 9.090653 8.141816 48 H 2.673388 8.041601 6.637306 8.267361 6.066373 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821909 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961050 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195787 7.016102 4.496694 5.224826 4.234358 43 H 6.849194 5.674897 6.556661 8.261241 9.376096 44 H 7.091686 8.242644 3.647939 4.459917 6.724306 45 H 7.970170 6.712378 7.409576 9.223238 11.207166 46 H 5.513661 4.974328 4.243076 5.854097 9.416337 47 H 9.700436 8.515540 8.757584 10.637838 13.290397 48 H 7.821863 7.237546 6.324956 7.910480 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989724 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409176 4.166875 9.274821 0.000000 45 H 11.589701 9.337874 2.281219 10.236677 0.000000 46 H 8.334677 7.935947 4.777601 7.401211 4.298879 47 H 13.105059 11.246674 4.716158 11.429308 2.459445 48 H 10.351896 10.136590 6.332092 8.996161 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696883410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154297599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2810 2470. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001198 -0.000001800 -0.000001536 2 9 0.000000795 -0.000001201 0.000001012 3 9 -0.000000659 0.000000872 0.000002712 4 8 -0.000000662 0.000000725 0.000000446 5 7 0.000000390 -0.000000651 0.000002247 6 7 0.000000245 -0.000000149 -0.000001404 7 7 -0.000000167 0.000000115 0.000002584 8 7 0.000000228 -0.000000410 0.000003934 9 7 -0.000000814 0.000001232 -0.000003417 10 6 0.000000108 -0.000000052 0.000000716 11 6 0.000000146 -0.000000101 -0.000000584 12 6 0.000000528 -0.000000634 0.000001187 13 6 -0.000000129 0.000000328 0.000000980 14 6 -0.000000363 0.000000443 -0.000001317 15 6 0.000000450 -0.000000591 -0.000000926 16 6 0.000000148 -0.000000433 0.000001547 17 6 -0.000000879 0.000001116 0.000001436 18 6 0.000000359 -0.000000759 -0.000001917 19 6 0.000000140 -0.000000173 0.000001899 20 6 -0.000001029 0.000001309 0.000002063 21 6 0.000000709 -0.000000875 0.000003211 22 6 0.000001221 -0.000001538 -0.000001847 23 6 -0.000000486 0.000000756 0.000002053 24 6 0.000000340 -0.000000299 -0.000002162 25 6 -0.000000305 0.000000221 0.000003991 26 6 0.000000668 -0.000000769 -0.000002806 27 6 -0.000000404 0.000000654 -0.000002045 28 6 0.000000252 -0.000000441 -0.000003004 29 6 -0.000000670 0.000000957 -0.000002171 30 6 -0.000000269 0.000000536 -0.000002931 31 6 -0.000000653 0.000000906 -0.000003092 32 1 0.000000558 -0.000000738 -0.000000582 33 1 0.000000531 -0.000000776 0.000000903 34 1 0.000000899 -0.000001387 0.000001085 35 1 -0.000000733 0.000001089 -0.000001309 36 1 -0.000000582 0.000000840 -0.000000890 37 1 -0.000000230 0.000000374 -0.000002078 38 1 -0.000000599 0.000000850 0.000001318 39 1 -0.000001125 0.000001610 0.000001371 40 1 0.000000449 -0.000000688 0.000002011 41 1 -0.000001471 0.000002000 0.000002279 42 1 0.000000987 -0.000001483 0.000003113 43 1 0.000001584 -0.000002092 -0.000002231 44 1 -0.000000564 0.000000694 0.000004224 45 1 0.000001049 -0.000001453 -0.000003040 46 1 -0.000000625 0.000000948 -0.000001430 47 1 0.000000595 -0.000000748 -0.000003582 48 1 -0.000001157 0.000001670 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001465 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 0.000000042 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= 3.23D-11 DEPred=-1.66D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.23487655D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 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1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 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0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.898129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632839 2.627168 2 9 0 -3.562654 -1.018487 1.751315 3 9 0 -6.953601 -0.906286 -1.480965 4 8 0 -0.769912 0.275773 -1.203434 5 7 0 -2.139020 1.986197 0.764111 6 7 0 1.556385 -1.068335 0.257608 7 7 0 -1.855434 2.696729 -0.349212 8 7 0 -3.726617 3.486174 0.631557 9 7 0 8.613785 0.927630 -1.746009 10 6 0 -1.497872 -0.216089 -0.101664 11 6 0 -0.873046 -1.582443 0.305175 12 6 0 -1.382049 0.793752 1.068236 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536167 -0.888736 15 6 0 0.489369 -1.405821 0.914326 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417779 -0.208032 -1.772167 18 6 0 2.655986 -0.964115 1.077920 19 6 0 -5.274485 -0.974159 0.158698 20 6 0 -4.752324 -0.367968 -2.134240 21 6 0 -3.261164 2.458897 1.325356 22 6 0 2.411946 -1.233526 2.402314 23 6 0 -5.660327 -0.748642 -1.156123 24 6 0 3.943135 -0.572107 0.491547 25 6 0 -2.836306 3.584685 -0.383292 26 6 0 5.139639 -0.644995 1.221755 27 6 0 3.983033 -0.109353 -0.832997 28 6 0 6.342566 -0.258817 0.652479 29 6 0 5.180573 0.277984 -1.414128 30 6 0 6.367987 0.206207 -0.671361 31 6 0 7.605728 0.603640 -1.263650 32 1 0 -1.530985 -2.008820 1.069285 33 1 0 -0.331571 1.063805 1.198856 34 1 0 -1.765720 0.383487 2.000946 35 1 0 -0.133834 -2.135187 -1.652071 36 1 0 -1.794028 -2.674818 -1.327212 37 1 0 -0.424432 -3.511174 -0.570243 38 1 0 -0.985530 1.225407 -1.277896 39 1 0 -2.686382 0.083475 -2.517744 40 1 0 -5.988708 -1.269841 0.918438 41 1 0 -5.088755 -0.202514 -3.151988 42 1 0 -3.687288 2.036036 2.224060 43 1 0 3.095248 -1.209167 3.239870 44 1 0 -2.900746 4.328120 -1.165710 45 1 0 5.137256 -1.017331 2.241166 46 1 0 3.057599 -0.056051 -1.396324 47 1 0 7.264180 -0.319536 1.222268 48 1 0 5.204246 0.637726 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545622 4.266738 6.301770 0.000000 5 N 4.998360 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058255 4.821071 7 N 5.869778 4.596698 6.344595 2.787307 1.350838 8 N 7.094598 4.644643 5.845501 4.734551 2.188142 9 N 9.345220 12.817344 15.677277 9.421946 11.092523 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593749 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110102 6.391098 2.829679 4.997057 15 C 1.749178 4.155655 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255229 9.944616 4.298683 5.638696 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884035 3.516324 5.730095 4.167391 1.340765 22 C 1.712524 6.013808 10.143984 5.040200 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623852 11.078869 5.079830 6.603924 25 C 7.016575 5.125750 6.190785 3.986416 2.087559 26 C 4.702747 8.726387 12.394331 6.453848 7.753160 27 C 4.966850 8.027614 10.984759 4.782890 6.664954 28 C 6.077123 9.994894 13.481797 7.370043 8.774386 29 C 6.285554 9.388550 12.192011 5.954214 7.825545 30 C 6.759501 10.294992 13.392454 7.158041 8.808979 31 C 8.184046 11.681355 14.639029 8.382271 10.049050 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241541 3.883432 7.410397 2.565957 2.075255 34 H 3.293397 2.292775 6.379760 3.357273 2.058590 35 H 4.400742 4.958514 6.931717 2.533495 5.181169 36 H 4.822395 3.917754 5.456422 3.125720 5.120324 37 H 3.893444 4.631582 7.088364 3.855030 5.911126 38 H 5.145145 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369099 42 H 5.780848 3.093401 5.749197 4.832941 2.128631 43 H 2.449393 6.824941 11.106638 6.073505 6.613418 44 H 7.958251 6.126448 6.627521 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959311 8.009186 46 H 4.893371 7.393351 10.047596 3.846706 5.986911 47 H 6.780742 10.862263 14.484373 8.413386 9.692600 48 H 7.109459 9.856499 12.292796 6.111083 8.123695 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709122 12.825151 0.000000 10 C 3.191220 2.945104 4.383112 10.308131 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571957 2.419622 3.596780 10.385307 1.549793 13 C 4.631441 3.311420 4.125877 11.733492 1.531781 14 C 3.005309 5.365019 6.865252 10.069503 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297955 12.858972 2.570163 17 C 5.440810 3.592124 4.418192 12.085071 2.544934 18 C 1.375826 5.982590 7.793711 6.859202 4.382407 19 C 6.832234 5.042152 4.744899 14.146686 3.860733 20 C 6.783159 4.579374 4.853465 13.434365 3.840038 21 C 6.065495 2.199277 1.324123 12.360925 3.507297 22 C 2.314959 6.420929 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986852 14.384301 4.326838 24 C 2.448989 6.709364 8.678384 5.391739 5.484815 25 C 6.430947 1.323532 1.353616 11.833069 4.039381 26 C 3.734770 7.909874 9.799255 4.832232 6.781737 27 C 2.828019 6.495832 8.632001 4.832472 5.530512 28 C 4.870192 8.771877 10.743083 3.509821 7.876739 29 C 4.212127 7.515967 9.685832 3.509862 6.824097 30 C 5.063493 8.598322 10.693775 2.592089 7.897761 31 C 6.457886 9.732975 11.845796 1.163537 9.213995 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999391 2.717556 4.209042 9.418608 2.165580 34 H 4.022859 3.298845 3.917526 11.048524 2.202771 35 H 2.764396 5.292330 7.051436 9.268792 2.819096 36 H 4.039519 5.460199 6.747556 11.021597 2.763156 37 H 3.252143 6.374534 7.830175 10.137790 3.497060 38 H 3.752380 1.945244 4.033688 9.615334 1.929747 39 H 5.199069 3.496012 4.751689 11.357903 2.709196 40 H 7.576656 5.867245 5.274375 15.005364 4.724257 41 H 7.518835 5.168707 5.456835 13.820767 4.711593 42 H 6.403136 3.227062 2.154185 12.973296 3.908273 43 H 3.358843 7.255811 8.682591 7.738161 5.766178 44 H 7.142379 2.102566 2.149676 12.020170 4.873406 45 H 4.093866 8.330786 10.071774 5.636195 7.082073 46 H 2.452316 5.728187 7.917401 5.653416 4.738572 47 H 5.836969 9.733179 11.646030 3.491064 8.862114 48 H 4.845923 7.644667 9.863831 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404080 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803781 2.523864 3.402089 5.991580 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522071 24 C 4.924542 5.527723 6.982607 5.318042 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680268 8.288282 6.583083 4.722116 27 C 5.200667 5.763193 6.971314 5.365786 4.115781 28 C 7.344226 7.807076 9.382638 7.655739 5.970267 29 C 6.562278 7.035351 8.236753 6.632487 5.501299 30 C 7.522331 7.964576 9.362869 7.679873 6.298507 31 C 8.895493 9.287302 10.656641 8.982949 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187695 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711563 6.238418 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339648 6.867104 8.570009 6.883393 4.849152 46 H 4.546970 5.148465 6.111423 4.615972 3.709014 47 H 8.285557 8.718969 10.374758 8.627711 6.868254 48 H 7.027572 7.462988 8.476426 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439896 4.090438 6.840387 4.147340 4.709940 22 C 6.648541 7.243178 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085562 25 C 4.602945 4.080660 7.279560 5.198223 4.728680 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053485 7.460818 2.478564 9.350561 8.835529 28 C 10.293001 10.057128 3.777475 11.649523 11.440030 29 C 9.369779 8.619516 3.758545 10.646590 9.979892 30 C 10.414183 9.856196 4.267153 11.731557 11.230807 31 C 11.753772 11.065041 5.695679 13.054210 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909148 4.161199 4.713755 4.189095 5.155992 35 H 4.550847 3.809547 4.075212 5.572536 4.968501 36 H 3.362125 2.986568 5.339831 4.148945 3.837234 37 H 4.552751 4.616871 4.323532 5.521848 5.572834 38 H 3.982394 2.866162 4.858447 5.029614 4.178624 39 H 3.355148 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348083 4.591111 7.109969 3.980727 5.090021 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483710 4.605626 7.994929 5.958428 5.140004 45 H 9.245806 9.484220 2.740926 10.618045 10.833726 46 H 7.274654 6.488056 2.666037 8.525528 7.850904 47 H 11.234356 11.094293 4.655296 12.600708 12.476573 48 H 9.697076 8.688944 4.628185 10.915309 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835110 0.000000 24 C 7.860289 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229731 8.000317 0.000000 26 C 8.956471 3.029917 11.059128 1.403617 9.169627 27 C 7.983282 3.768199 9.669927 1.403621 7.768625 28 C 10.003517 4.411547 12.148267 2.425143 10.004849 29 C 9.139151 4.951282 10.892458 2.426007 8.733112 30 C 10.088709 5.212540 12.075888 2.799650 9.808981 31 C 11.324058 6.617390 13.335233 4.228202 10.894849 32 H 4.797873 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775305 6.101355 4.631372 3.889951 34 H 2.645771 4.497635 5.139724 5.981844 4.132603 35 H 6.304830 4.871552 5.719318 4.864153 6.452138 36 H 5.961849 5.803181 4.322927 6.375290 6.415505 37 H 6.876198 4.697746 5.948902 5.370396 7.496886 38 H 3.671094 5.579708 5.075965 5.536580 3.129198 39 H 4.554386 7.206554 3.375023 7.310001 4.103271 40 H 4.637733 8.530779 2.164090 9.965468 5.932837 41 H 5.519947 9.390089 2.146725 9.746126 5.204045 42 H 1.080769 6.922605 4.803431 8.247870 3.149725 43 H 7.584460 1.081201 9.808004 2.945850 8.443439 44 H 3.135173 8.478644 5.778312 8.578894 1.081216 45 H 9.135443 2.738617 11.322612 2.164558 9.573087 46 H 7.325249 4.029015 8.748691 2.148149 7.001379 47 H 10.886377 5.076619 13.148527 3.409852 10.947173 48 H 9.441476 5.892844 11.027409 3.411071 8.806600 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731899 4.911267 6.825830 6.150523 7.008372 34 H 7.024877 6.428241 8.244708 7.741114 8.563285 35 H 6.187816 4.660845 7.125690 5.841483 6.979799 36 H 7.661146 6.340371 8.715526 7.574408 8.680377 37 H 6.510387 5.573794 7.606914 6.818060 7.743779 38 H 6.874908 5.163927 7.722063 6.239952 7.448549 39 H 8.704087 6.881617 9.575457 7.946369 9.241526 40 H 11.150002 10.190676 12.375508 11.514749 12.545680 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279396 8.531244 10.408370 9.745056 10.622631 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750880 8.196846 10.477815 9.042844 10.155982 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323246 3.300971 0.000000 34 H 9.926233 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049640 2.483864 4.905994 4.855765 1.774300 38 H 8.613740 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621275 3.491039 40 H 13.895328 4.521076 6.125988 4.662504 6.452588 41 H 12.859456 5.808581 6.569948 6.159439 5.525959 42 H 11.905801 4.726944 3.641031 2.544233 6.711969 43 H 6.626643 5.172323 4.590777 5.263126 5.934271 44 H 11.147526 6.857715 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943534 7.047770 6.647652 46 H 4.597639 5.563060 4.413107 5.915998 3.817519 47 H 2.673705 8.957233 7.720727 9.090637 8.141807 48 H 2.673387 8.041609 6.637196 8.267277 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133982 4.672332 2.394604 0.000000 40 H 4.961073 6.180688 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195814 7.016117 4.496699 5.224846 4.234383 43 H 6.849190 5.674888 6.556685 8.261253 9.376086 44 H 7.091689 8.242648 3.647940 4.459928 6.724311 45 H 7.970149 6.712350 7.409600 9.223248 11.207160 46 H 5.513710 4.974417 4.243000 5.854090 9.416319 47 H 9.700430 8.515540 8.757591 10.637848 13.290389 48 H 7.821910 7.237632 6.324885 7.910474 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409190 4.166874 9.274839 0.000000 45 H 11.589708 9.337875 2.281229 10.236704 0.000000 46 H 8.334680 7.935836 4.777592 7.401081 4.298879 47 H 13.105069 11.246642 4.716159 11.429299 2.459447 48 H 10.351902 10.136466 6.332083 8.996011 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700317388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157732264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001323 -0.000001685 -0.000001274 2 9 0.000000895 -0.000001221 0.000001088 3 9 -0.000000686 0.000000894 0.000002673 4 8 -0.000000447 0.000000809 0.000000671 5 7 0.000000227 -0.000000434 0.000002457 6 7 0.000000042 -0.000000191 -0.000001422 7 7 -0.000000160 0.000000299 0.000002765 8 7 0.000000274 -0.000000541 0.000004280 9 7 -0.000000836 0.000001217 -0.000003383 10 6 -0.000000182 0.000000115 0.000000499 11 6 0.000000183 -0.000000345 -0.000000666 12 6 0.000000502 -0.000000841 0.000001226 13 6 -0.000000275 0.000000198 0.000001286 14 6 -0.000000392 0.000000682 -0.000001219 15 6 0.000000476 -0.000000613 -0.000001301 16 6 0.000000306 -0.000000288 0.000001095 17 6 -0.000000756 0.000001112 0.000001558 18 6 0.000000684 -0.000000641 -0.000001815 19 6 0.000000036 -0.000000184 0.000001813 20 6 -0.000000941 0.000001365 0.000001971 21 6 0.000000533 -0.000000987 0.000003125 22 6 0.000001059 -0.000001592 -0.000001938 23 6 -0.000000559 0.000000608 0.000002344 24 6 0.000000182 -0.000000286 -0.000002227 25 6 -0.000000097 0.000000171 0.000003388 26 6 0.000000507 -0.000000753 -0.000002791 27 6 -0.000000373 0.000000500 -0.000001793 28 6 0.000000368 -0.000000308 -0.000003219 29 6 -0.000000634 0.000000985 -0.000002258 30 6 -0.000000325 0.000000477 -0.000002740 31 6 -0.000000514 0.000000905 -0.000003191 32 1 0.000000512 -0.000000735 -0.000000559 33 1 0.000000586 -0.000000836 0.000000866 34 1 0.000000992 -0.000001312 0.000001112 35 1 -0.000000757 0.000001050 -0.000001309 36 1 -0.000000578 0.000000838 -0.000000889 37 1 -0.000000208 0.000000338 -0.000002089 38 1 -0.000000603 0.000000787 0.000001283 39 1 -0.000001220 0.000001613 0.000001317 40 1 0.000000465 -0.000000684 0.000001991 41 1 -0.000001464 0.000002009 0.000002275 42 1 0.000001076 -0.000001539 0.000003055 43 1 0.000001508 -0.000002128 -0.000002213 44 1 -0.000000613 0.000000762 0.000004236 45 1 0.000001095 -0.000001414 -0.000003065 46 1 -0.000000665 0.000000930 -0.000001456 47 1 0.000000586 -0.000000733 -0.000003585 48 1 -0.000001132 0.000001627 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001464 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 0.000000044 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= -6.32D-11 DEPred=-1.90D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.74285800D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.183800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632784 2.627175 2 9 0 -3.562663 -1.018515 1.751299 3 9 0 -6.953583 -0.906306 -1.481010 4 8 0 -0.769907 0.275816 -1.203403 5 7 0 -2.139055 1.986198 0.764150 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855463 2.696751 -0.349157 8 7 0 -3.726683 3.486142 0.631588 9 7 0 8.613814 0.927531 -1.746049 10 6 0 -1.497874 -0.216068 -0.101648 11 6 0 -0.873038 -1.582423 0.305176 12 6 0 -1.382073 0.793758 1.068266 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536132 -0.888745 15 6 0 0.489376 -1.405796 0.914328 16 6 0 -3.934346 -0.803643 0.467646 17 6 0 -3.417767 -0.208006 -1.772169 18 6 0 2.655994 -0.964093 1.077920 19 6 0 -5.274480 -0.974185 0.158667 20 6 0 -4.752306 -0.367953 -2.134257 21 6 0 -3.261221 2.458864 1.325381 22 6 0 2.411949 -1.233480 2.402318 23 6 0 -5.660314 -0.748652 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836354 3.584686 -0.383243 26 6 0 5.139643 -0.644942 1.221767 27 6 0 3.983057 -0.109426 -0.833028 28 6 0 6.342574 -0.258790 0.652483 29 6 0 5.180601 0.277885 -1.414168 30 6 0 6.368008 0.206159 -0.671384 31 6 0 7.605753 0.603564 -1.263683 32 1 0 -1.530974 -2.008813 1.069282 33 1 0 -0.331599 1.063822 1.198897 34 1 0 -1.765744 0.383477 2.000969 35 1 0 -0.133827 -2.135137 -1.652079 36 1 0 -1.794014 -2.674791 -1.327220 37 1 0 -0.424406 -3.511139 -0.570265 38 1 0 -0.985535 1.225448 -1.277855 39 1 0 -2.686367 0.083520 -2.517736 40 1 0 -5.988706 -1.269886 0.918397 41 1 0 -5.088730 -0.202486 -3.152005 42 1 0 -3.687353 2.035980 2.224070 43 1 0 3.095248 -1.209112 3.239876 44 1 0 -2.900795 4.328132 -1.165651 45 1 0 5.137252 -1.017217 2.241200 46 1 0 3.057629 -0.056163 -1.396368 47 1 0 7.264182 -0.319469 1.222286 48 1 0 5.204283 0.637569 -2.437900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545596 4.266736 6.301772 0.000000 5 N 4.998330 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058258 4.821104 7 N 5.869744 4.596699 6.344599 2.787310 1.350838 8 N 7.094571 4.644630 5.845473 4.734544 2.188142 9 N 9.345223 12.817375 15.677278 9.421964 11.092613 10 C 3.815762 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593720 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391083 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638720 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884011 3.516311 5.730073 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040179 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603969 25 C 7.016543 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453839 7.753178 27 C 4.966852 8.027645 10.984762 4.782913 6.665049 28 C 6.077124 9.994913 13.481797 7.370040 8.774421 29 C 6.285557 9.388583 12.192014 5.954239 7.825648 30 C 6.759504 10.295020 13.392455 7.158053 8.809053 31 C 8.184049 11.681386 14.639031 8.382287 10.049133 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241504 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292779 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931693 2.533496 5.181168 36 H 4.822406 3.917734 5.456404 3.125733 5.120322 37 H 3.893470 4.631575 7.088355 3.855031 5.911125 38 H 5.145114 4.566479 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832820 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780828 3.093380 5.749167 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073481 6.613408 44 H 7.958217 6.126444 6.627510 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009171 46 H 4.893373 7.393388 10.047600 3.846748 5.987036 47 H 6.780743 10.862278 14.484372 8.413377 9.692619 48 H 7.109461 9.856538 12.292798 6.111120 8.123825 6 7 8 9 10 6 N 0.000000 7 N 5.117102 0.000000 8 N 6.985265 2.255318 0.000000 9 N 7.602976 10.709212 12.825268 0.000000 10 C 3.191232 2.945106 4.383102 10.308157 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571989 2.419622 3.596779 10.385375 1.549793 13 C 4.631447 3.311422 4.125857 11.733508 1.531781 14 C 3.005297 5.365023 6.865237 10.069473 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297936 12.858993 2.570162 17 C 5.440810 3.592126 4.418167 12.085075 2.544934 18 C 1.375826 5.982606 7.793739 6.859203 4.382413 19 C 6.832240 5.042155 4.744876 14.146702 3.860733 20 C 6.783158 4.579376 4.853436 13.434364 3.840038 21 C 6.065528 2.199277 1.324123 12.361032 3.507288 22 C 2.314959 6.420914 7.943117 7.768014 4.753072 23 C 7.360828 5.196049 4.986825 14.384307 4.326838 24 C 2.448988 6.709402 8.678437 5.391740 5.484829 25 C 6.430975 1.323532 1.353617 11.833176 4.039376 26 C 3.734773 7.909882 9.799281 4.832232 6.781741 27 C 2.828014 6.495928 8.632109 4.832473 5.530543 28 C 4.870194 8.771905 10.743131 3.509821 7.876748 29 C 4.212124 7.516073 9.685955 3.509862 6.824129 30 C 5.063493 8.598393 10.693868 2.592089 7.897783 31 C 6.457885 9.733058 11.845903 1.163537 9.214020 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999432 2.717553 4.209046 9.418688 2.165580 34 H 4.022890 3.298845 3.917527 11.048591 2.202772 35 H 2.764387 5.292332 7.051420 9.268764 2.819093 36 H 4.039510 5.460205 6.747535 11.021570 2.763158 37 H 3.252120 6.374537 7.830162 10.137735 3.497060 38 H 3.752392 1.945247 4.033683 9.615376 1.929747 39 H 5.199067 3.496014 4.751666 11.357902 2.709197 40 H 7.576663 5.867248 5.274354 15.005383 4.724256 41 H 7.518830 5.168708 5.456805 13.820758 4.711593 42 H 6.403169 3.227062 2.154185 12.973404 3.908261 43 H 3.358842 7.255789 8.682587 7.738169 5.766169 44 H 7.142405 2.102567 2.149676 12.020282 4.873402 45 H 4.093873 8.330761 10.071764 5.636194 7.082068 46 H 2.452307 5.728321 7.917538 5.653417 4.738615 47 H 5.836971 9.733188 11.646060 3.491064 8.862118 48 H 4.845918 7.644808 9.863988 3.491079 7.148824 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560903 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404102 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402071 5.991566 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527762 6.982615 5.318029 3.578032 25 C 5.570238 3.465703 4.006480 6.469738 6.135885 26 C 6.153971 6.680285 8.288284 6.583086 4.722118 27 C 5.200663 5.763270 6.971332 5.365745 4.115779 28 C 7.344228 7.807105 9.382643 7.655734 5.970269 29 C 6.562274 7.035431 8.236772 6.632445 5.501297 30 C 7.522330 7.964635 9.362882 7.679849 6.298507 31 C 8.895491 9.287367 10.656656 8.982922 7.708701 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614702 4.907389 40 H 5.161761 5.049967 3.426967 5.636348 6.479510 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969442 2.862397 3.711540 6.238398 5.568331 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883416 4.849158 46 H 4.546962 5.148566 6.111448 4.615911 3.709008 47 H 8.285560 8.718986 10.374760 8.627715 6.868256 48 H 7.027564 7.463087 8.476451 6.967838 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090418 6.840418 4.147320 4.709917 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602937 4.080645 7.279580 5.198214 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053506 7.460824 2.478564 9.350576 8.835531 28 C 10.293012 10.057125 3.777476 11.649532 11.440026 29 C 9.369801 8.619523 3.758545 10.646606 9.979893 30 C 10.414201 9.856198 4.267154 11.731570 11.230805 31 C 11.753792 11.065044 5.695680 13.054225 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468693 3.612864 5.446800 5.718614 34 H 2.909152 4.161201 4.713781 4.189099 5.155995 35 H 4.550830 3.809530 4.075210 5.572516 4.968479 36 H 3.362106 2.986567 5.339827 4.148924 3.837226 37 H 4.552744 4.616869 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591086 7.110003 3.980698 5.089992 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483703 4.605613 7.994947 5.958420 5.139991 45 H 9.245810 9.484213 2.740928 10.618049 10.833721 46 H 7.274681 6.488068 2.666037 8.525546 7.850909 47 H 11.234364 11.094288 4.655296 12.600714 12.476567 48 H 9.697104 8.688954 4.628184 10.915328 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711880 8.835112 0.000000 24 C 7.860342 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000362 0.000000 26 C 8.956499 3.029917 11.059129 1.403617 9.169643 27 C 7.983384 3.768202 9.669934 1.403621 7.768728 28 C 10.003565 4.411548 12.148269 2.425144 10.004886 29 C 9.139265 4.951285 10.892464 2.426007 8.733230 30 C 10.088796 5.212543 12.075893 2.799651 9.809065 31 C 11.324157 6.617394 13.335238 4.228203 10.894947 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247280 3.775297 6.101354 4.631421 3.889952 34 H 2.645771 4.497638 5.139728 5.981884 4.132604 35 H 6.304817 4.871560 5.719295 4.864143 6.452130 36 H 5.961829 5.803185 4.322910 6.375279 6.415498 37 H 6.876187 4.697754 5.948894 5.370369 7.496880 38 H 3.671090 5.579686 5.075967 5.536593 3.129196 39 H 4.554368 7.206542 3.375023 7.309996 4.103257 40 H 4.637714 8.530789 2.164090 9.965481 5.932829 41 H 5.519924 9.390082 2.146725 9.746119 5.204029 42 H 1.080769 6.922616 4.803400 8.247926 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778302 8.578937 1.081216 45 H 9.135438 2.738614 11.322613 2.164559 9.573067 46 H 7.325376 4.029019 8.748700 2.148149 7.001516 47 H 10.886408 5.076619 13.148527 3.409852 10.947191 48 H 9.441618 5.892848 11.027418 3.411071 8.806756 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386294 33 H 5.731918 4.911363 6.825866 6.150622 7.008443 34 H 7.024897 6.428313 8.244740 7.741190 8.563342 35 H 6.187824 4.660803 7.125689 5.841440 6.979777 36 H 7.661150 6.340337 8.715523 7.574372 8.680357 37 H 6.510385 5.573726 7.606898 6.817989 7.743734 38 H 6.874902 5.163978 7.722068 6.240007 7.448580 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190693 12.375520 11.514768 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279430 8.531342 10.408423 9.745167 10.622720 43 H 2.927559 4.311156 4.259442 5.312249 5.292627 44 H 9.750892 8.196950 10.477850 9.042965 10.156066 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323323 3.300967 0.000000 34 H 9.926296 2.578024 1.778471 0.000000 35 H 8.219029 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520026 1.775663 37 H 9.049589 2.483866 4.905998 4.855766 1.774300 38 H 8.613778 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621278 3.491026 40 H 13.895345 4.521079 6.125989 4.662508 6.452567 41 H 12.859447 5.808589 6.569946 6.159442 5.525937 42 H 11.905901 4.726928 3.641038 2.544233 6.711951 43 H 6.626650 5.172324 4.590763 5.263124 5.934280 44 H 11.147627 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943521 7.047766 6.647679 46 H 4.597639 5.563052 4.413233 5.916088 3.817448 47 H 2.673705 8.957236 7.720747 9.090657 8.141816 48 H 2.673388 8.041601 6.637316 8.267369 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133992 4.672333 2.394605 0.000000 40 H 4.961048 6.180677 6.006825 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195785 7.016100 4.496694 5.224825 4.234355 43 H 6.849194 5.674898 6.556659 8.261240 9.376097 44 H 7.091686 8.242644 3.647939 4.459915 6.724304 45 H 7.970171 6.712378 7.409576 9.223238 11.207168 46 H 5.513658 4.974321 4.243082 5.854098 9.416339 47 H 9.700435 8.515538 8.757586 10.637838 13.290399 48 H 7.821860 7.237539 6.324962 7.910480 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409174 4.166875 9.274820 0.000000 45 H 11.589700 9.337877 2.281219 10.236679 0.000000 46 H 8.334676 7.935956 4.777601 7.401222 4.298879 47 H 13.105058 11.246681 4.716158 11.429314 2.459445 48 H 10.351896 10.136602 6.332093 8.996175 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695948130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153362250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3183 2893. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2065 125. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001188 -0.000001773 -0.000001564 2 9 0.000000783 -0.000001185 0.000000953 3 9 -0.000000673 0.000000870 0.000002710 4 8 -0.000000686 0.000000723 0.000000448 5 7 0.000000464 -0.000000679 0.000002255 6 7 0.000000254 -0.000000132 -0.000001390 7 7 -0.000000217 0.000000067 0.000002554 8 7 0.000000264 -0.000000405 0.000003819 9 7 -0.000000787 0.000001249 -0.000003425 10 6 0.000000125 -0.000000068 0.000000700 11 6 0.000000143 -0.000000074 -0.000000528 12 6 0.000000498 -0.000000611 0.000001161 13 6 -0.000000141 0.000000325 0.000000999 14 6 -0.000000360 0.000000425 -0.000001321 15 6 0.000000429 -0.000000630 -0.000000927 16 6 0.000000178 -0.000000449 0.000001605 17 6 -0.000000880 0.000001115 0.000001447 18 6 0.000000336 -0.000000750 -0.000001883 19 6 0.000000179 -0.000000171 0.000001934 20 6 -0.000001031 0.000001310 0.000002049 21 6 0.000000712 -0.000000841 0.000003203 22 6 0.000001258 -0.000001557 -0.000001882 23 6 -0.000000492 0.000000767 0.000002013 24 6 0.000000320 -0.000000302 -0.000002165 25 6 -0.000000353 0.000000281 0.000004099 26 6 0.000000704 -0.000000771 -0.000002819 27 6 -0.000000386 0.000000672 -0.000002059 28 6 0.000000265 -0.000000434 -0.000003035 29 6 -0.000000646 0.000000955 -0.000002155 30 6 -0.000000274 0.000000526 -0.000002918 31 6 -0.000000727 0.000000881 -0.000003063 32 1 0.000000558 -0.000000735 -0.000000596 33 1 0.000000535 -0.000000775 0.000000903 34 1 0.000000892 -0.000001394 0.000001101 35 1 -0.000000724 0.000001094 -0.000001321 36 1 -0.000000589 0.000000840 -0.000000894 37 1 -0.000000229 0.000000373 -0.000002076 38 1 -0.000000601 0.000000848 0.000001310 39 1 -0.000001114 0.000001614 0.000001367 40 1 0.000000440 -0.000000688 0.000002009 41 1 -0.000001469 0.000001997 0.000002287 42 1 0.000000978 -0.000001498 0.000003144 43 1 0.000001582 -0.000002094 -0.000002230 44 1 -0.000000549 0.000000666 0.000004242 45 1 0.000001042 -0.000001453 -0.000003032 46 1 -0.000000626 0.000000946 -0.000001425 47 1 0.000000579 -0.000000743 -0.000003594 48 1 -0.000001154 0.000001669 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001466 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 0.000000050 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= 6.28D-11 DEPred=-2.18D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.75204052D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000327 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.704998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632846 2.627166 2 9 0 -3.562652 -1.018483 1.751317 3 9 0 -6.953604 -0.906282 -1.480959 4 8 0 -0.769913 0.275767 -1.203438 5 7 0 -2.139015 1.986197 0.764106 6 7 0 1.556383 -1.068337 0.257608 7 7 0 -1.855429 2.696725 -0.349219 8 7 0 -3.726608 3.486178 0.631554 9 7 0 8.613781 0.927643 -1.746004 10 6 0 -1.497872 -0.216092 -0.101666 11 6 0 -0.873047 -1.582446 0.305175 12 6 0 -1.382046 0.793751 1.068232 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802272 -2.536171 -0.888735 15 6 0 0.489368 -1.405825 0.914326 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417781 -0.208035 -1.772166 18 6 0 2.655984 -0.964119 1.077920 19 6 0 -5.274485 -0.974155 0.158702 20 6 0 -4.752326 -0.367970 -2.134238 21 6 0 -3.261156 2.458901 1.325354 22 6 0 2.411945 -1.233533 2.402313 23 6 0 -5.660329 -0.748640 -1.156119 24 6 0 3.943133 -0.572108 0.491548 25 6 0 -2.836299 3.584685 -0.383297 26 6 0 5.139638 -0.644999 1.221754 27 6 0 3.983030 -0.109346 -0.832994 28 6 0 6.342564 -0.258818 0.652480 29 6 0 5.180569 0.277994 -1.414124 30 6 0 6.367985 0.206214 -0.671358 31 6 0 7.605725 0.603650 -1.263646 32 1 0 -1.530987 -2.008822 1.069285 33 1 0 -0.331567 1.063802 1.198851 34 1 0 -1.765716 0.383488 2.000943 35 1 0 -0.133835 -2.135194 -1.652070 36 1 0 -1.794030 -2.674822 -1.327212 37 1 0 -0.424436 -3.511179 -0.570241 38 1 0 -0.985530 1.225401 -1.277901 39 1 0 -2.686384 0.083469 -2.517745 40 1 0 -5.988708 -1.269834 0.918443 41 1 0 -5.088758 -0.202517 -3.151986 42 1 0 -3.687279 2.036043 2.224059 43 1 0 3.095248 -1.209176 3.239869 44 1 0 -2.900738 4.328119 -1.165717 45 1 0 5.137255 -1.017341 2.241163 46 1 0 3.057595 -0.056041 -1.396319 47 1 0 7.264179 -0.319540 1.222267 48 1 0 5.204242 0.637742 -2.437833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545625 4.266738 6.301769 0.000000 5 N 4.998363 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821066 7 N 5.869783 4.596698 6.344595 2.787307 1.350838 8 N 7.094602 4.644644 5.845504 4.734552 2.188142 9 N 9.345220 12.817339 15.677276 9.421943 11.092511 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840274 3.105375 6.373432 2.395726 3.814250 12 C 3.593752 2.916477 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110104 6.391100 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983029 4.293806 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233278 3.618390 3.615853 2.751131 3.589230 18 C 2.536731 6.255227 9.944616 4.298683 5.638693 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884038 3.516326 5.730098 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040203 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623849 11.078868 5.079829 6.603917 25 C 7.016579 5.125750 6.190787 3.986417 2.087559 26 C 4.702747 8.726384 12.394331 6.453848 7.753155 27 C 4.966850 8.027610 10.984759 4.782887 6.664943 28 C 6.077122 9.994891 13.481797 7.370043 8.774379 29 C 6.285554 9.388546 12.192011 5.954211 7.825532 30 C 6.759501 10.294988 13.392454 7.158039 8.808969 31 C 8.184046 11.681351 14.639029 8.382269 10.049038 32 H 2.797422 2.360848 6.092956 3.311170 4.052531 33 H 3.241545 3.883432 7.410397 2.565958 2.075255 34 H 3.293400 2.292775 6.379759 3.357273 2.058590 35 H 4.400740 4.958515 6.931721 2.533495 5.181169 36 H 4.822393 3.917757 5.456425 3.125718 5.120325 37 H 3.893441 4.631583 7.088366 3.855030 5.911126 38 H 5.145148 4.566479 6.340601 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331790 3.832823 40 H 6.972940 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093403 5.749201 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073508 6.613419 44 H 7.958255 6.126448 6.627522 4.578581 3.128744 45 H 4.435289 8.713687 12.651300 6.959313 8.009184 46 H 4.893371 7.393347 10.047596 3.846702 5.986896 47 H 6.780742 10.862260 14.484373 8.413386 9.692594 48 H 7.109459 9.856495 12.292796 6.111078 8.123679 6 7 8 9 10 6 N 0.000000 7 N 5.117069 0.000000 8 N 6.985230 2.255318 0.000000 9 N 7.602977 10.709109 12.825134 0.000000 10 C 3.191218 2.945103 4.383113 10.308127 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571953 2.419622 3.596780 10.385297 1.549793 13 C 4.631440 3.311420 4.125879 11.733489 1.531781 14 C 3.005311 5.365019 6.865254 10.069507 2.546784 15 C 1.297574 4.891374 6.464217 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858969 2.570163 17 C 5.440810 3.592124 4.418195 12.085070 2.544934 18 C 1.375826 5.982588 7.793707 6.859202 4.382406 19 C 6.832234 5.042152 4.744901 14.146684 3.860733 20 C 6.783160 4.579374 4.853469 13.434365 3.840038 21 C 6.065490 2.199277 1.324123 12.360910 3.507299 22 C 2.314959 6.420930 7.943116 7.768010 4.753080 23 C 7.360826 5.196046 4.986856 14.384300 4.326838 24 C 2.448989 6.709358 8.678376 5.391738 5.484813 25 C 6.430943 1.323532 1.353616 11.833054 4.039382 26 C 3.734770 7.909870 9.799249 4.832231 6.781736 27 C 2.828019 6.495820 8.631988 4.832472 5.530508 28 C 4.870192 8.771871 10.743075 3.509821 7.876737 29 C 4.212128 7.515954 9.685817 3.509862 6.824093 30 C 5.063493 8.598311 10.693762 2.592089 7.897758 31 C 6.457886 9.732963 11.845780 1.163537 9.213992 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999385 2.717557 4.209042 9.418596 2.165580 34 H 4.022854 3.298845 3.917526 11.048514 2.202771 35 H 2.764397 5.292330 7.051438 9.268795 2.819096 36 H 4.039520 5.460198 6.747558 11.021600 2.763156 37 H 3.252147 6.374533 7.830176 10.137797 3.497060 38 H 3.752378 1.945244 4.033688 9.615328 1.929747 39 H 5.199069 3.496012 4.751692 11.357902 2.709195 40 H 7.576655 5.867244 5.274377 15.005361 4.724257 41 H 7.518835 5.168707 5.456840 13.820768 4.711593 42 H 6.403131 3.227062 2.154185 12.973281 3.908274 43 H 3.358843 7.255813 8.682590 7.738160 5.766179 44 H 7.142375 2.102566 2.149676 12.020154 4.873407 45 H 4.093866 8.330786 10.071772 5.636195 7.082073 46 H 2.452316 5.728172 7.917386 5.653416 4.738567 47 H 5.836968 9.733174 11.646022 3.491064 8.862112 48 H 4.845924 7.644650 9.863812 3.491078 7.148778 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060877 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827717 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404076 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851568 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803782 2.523865 3.402091 5.991582 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527717 6.982606 5.318044 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153967 6.680264 8.288281 6.583084 4.722116 27 C 5.200668 5.763184 6.971311 5.365790 4.115782 28 C 7.344226 7.807070 9.382637 7.655740 5.970267 29 C 6.562279 7.035340 8.236750 6.632492 5.501299 30 C 7.522331 7.964568 9.362867 7.679877 6.298507 31 C 8.895493 9.287293 10.656638 8.982953 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188005 2.618004 34 H 2.745430 1.088792 2.861017 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161764 5.049966 3.426967 5.636366 6.479505 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711566 6.238421 5.568324 43 H 4.949660 5.364129 7.153280 5.830690 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339648 6.867103 8.570008 6.883392 4.849151 46 H 4.546971 5.148453 6.111420 4.615979 3.709014 47 H 8.285557 8.718965 10.374757 8.627712 6.868253 48 H 7.027572 7.462976 8.476423 6.967900 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620469 6.751687 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090441 6.840383 4.147343 4.709943 22 C 6.648541 7.243179 1.373374 8.011385 8.523866 23 C 2.370383 2.387632 8.613851 1.388699 1.387838 24 C 7.880916 7.709734 1.467738 9.232384 9.085562 25 C 4.602946 4.080662 7.279556 5.198225 4.728682 26 C 9.106645 9.076559 2.508199 10.473413 10.449420 27 C 8.053482 7.460817 2.478564 9.350559 8.835529 28 C 10.292999 10.057128 3.777475 11.649522 11.440030 29 C 9.369776 8.619516 3.758545 10.646587 9.979892 30 C 10.414180 9.856196 4.267153 11.731555 11.230807 31 C 11.753769 11.065040 5.695679 13.054208 12.426721 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612831 5.446799 5.718616 34 H 2.909147 4.161198 4.713751 4.189094 5.155992 35 H 4.550849 3.809550 4.075212 5.572539 4.968504 36 H 3.362128 2.986569 5.339831 4.148949 3.837235 37 H 4.552752 4.616872 4.323534 5.521850 5.572835 38 H 3.982394 2.866162 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348087 4.591114 7.109964 3.980731 5.090025 43 H 7.567349 8.279030 2.219691 8.921954 9.548459 44 H 5.483711 4.605627 7.994926 5.958429 5.140006 45 H 9.245805 9.484220 2.740925 10.618044 10.833727 46 H 7.274651 6.488055 2.666037 8.525525 7.850904 47 H 11.234354 11.094293 4.655296 12.600706 12.476573 48 H 9.697073 8.688943 4.628185 10.915307 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711906 8.835110 0.000000 24 C 7.860281 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229732 8.000310 0.000000 26 C 8.956465 3.029917 11.059128 1.403617 9.169623 27 C 7.983269 3.768198 9.669926 1.403621 7.768612 28 C 10.003509 4.411547 12.148267 2.425143 10.004842 29 C 9.139137 4.951281 10.892457 2.426007 8.733097 30 C 10.088697 5.212540 12.075888 2.799650 9.808969 31 C 11.324044 6.617389 13.335233 4.228202 10.894835 32 H 4.797875 4.233763 4.857154 5.688929 5.924622 33 H 3.247275 3.775305 6.101355 4.631364 3.889951 34 H 2.645771 4.497634 5.139724 5.981838 4.132603 35 H 6.304831 4.871551 5.719321 4.864155 6.452140 36 H 5.961852 5.803181 4.322929 6.375291 6.415507 37 H 6.876200 4.697745 5.948903 5.370400 7.496887 38 H 3.671094 5.579710 5.075964 5.536578 3.129198 39 H 4.554388 7.206555 3.375023 7.310002 4.103273 40 H 4.637735 8.530777 2.164090 9.965466 5.932838 41 H 5.519950 9.390090 2.146725 9.746127 5.204047 42 H 1.080769 6.922603 4.803435 8.247862 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443440 44 H 3.135173 8.478645 5.778314 8.578888 1.081216 45 H 9.135440 2.738617 11.322612 2.164558 9.573087 46 H 7.325234 4.029015 8.748690 2.148149 7.001363 47 H 10.886369 5.076619 13.148527 3.409852 10.947167 48 H 9.441459 5.892843 11.027408 3.411071 8.806581 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731894 4.911255 6.825824 6.150511 7.008362 34 H 7.024872 6.428232 8.244702 7.741104 8.563276 35 H 6.187816 4.660850 7.125691 5.841488 6.979802 36 H 7.661147 6.340374 8.715527 7.574412 8.680380 37 H 6.510389 5.573802 7.606917 6.818069 7.743786 38 H 6.874907 5.163921 7.722061 6.239945 7.448544 39 H 8.704088 6.881617 9.575458 7.946369 9.241526 40 H 11.150000 10.190673 12.375506 11.514747 12.545678 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279389 8.531231 10.408361 9.745042 10.622619 43 H 2.927561 4.311148 4.259439 5.312240 5.292620 44 H 9.750875 8.196833 10.477808 9.042828 10.155969 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323235 3.300971 0.000000 34 H 9.926223 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743111 4.520031 1.775664 37 H 9.049648 2.483864 4.905993 4.855764 1.774300 38 H 8.613735 4.033237 2.566726 3.473949 3.486973 39 H 10.381275 4.310384 4.507694 4.621275 3.491041 40 H 13.895325 4.521076 6.125988 4.662504 6.452591 41 H 12.859457 5.808580 6.569948 6.159439 5.525962 42 H 11.905787 4.726946 3.641030 2.544233 6.711971 43 H 6.626642 5.172322 4.590778 5.263125 5.934270 44 H 11.147512 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842645 5.943533 7.047768 6.647650 46 H 4.597638 5.563060 4.413092 5.915987 3.817526 47 H 2.673705 8.957233 7.720722 9.090632 8.141807 48 H 2.673387 8.041609 6.637181 8.267266 6.066437 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983446 4.821909 0.000000 39 H 3.133981 4.672332 2.394604 0.000000 40 H 4.961076 6.180690 6.006823 4.954206 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195818 7.016119 4.496700 5.224848 4.234387 43 H 6.849189 5.674886 6.556688 8.261255 9.376084 44 H 7.091690 8.242649 3.647940 4.459930 6.724311 45 H 7.970148 6.712349 7.409601 9.223249 11.207158 46 H 5.513715 4.974428 4.242991 5.854089 9.416316 47 H 9.700431 8.515542 8.757590 10.637849 13.290387 48 H 7.821916 7.237642 6.324876 7.910473 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989754 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409192 4.166874 9.274841 0.000000 45 H 11.589709 9.337871 2.281230 10.236704 0.000000 46 H 8.334680 7.935822 4.777591 7.401066 4.298879 47 H 13.105070 11.246634 4.716159 11.429293 2.459447 48 H 10.351903 10.136450 6.332082 8.995991 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701346696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158761663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2250 2165. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001344 -0.000001708 -0.000001229 2 9 0.000000909 -0.000001234 0.000001122 3 9 -0.000000676 0.000000896 0.000002671 4 8 -0.000000408 0.000000825 0.000000700 5 7 0.000000178 -0.000000393 0.000002452 6 7 0.000000026 -0.000000213 -0.000001433 7 7 -0.000000110 0.000000351 0.000002800 8 7 0.000000286 -0.000000551 0.000004381 9 7 -0.000000856 0.000001208 -0.000003374 10 6 -0.000000220 0.000000149 0.000000472 11 6 0.000000198 -0.000000396 -0.000000699 12 6 0.000000512 -0.000000865 0.000001236 13 6 -0.000000278 0.000000187 0.000001305 14 6 -0.000000402 0.000000714 -0.000001200 15 6 0.000000481 -0.000000572 -0.000001331 16 6 0.000000299 -0.000000269 0.000001037 17 6 -0.000000744 0.000001110 0.000001551 18 6 0.000000735 -0.000000639 -0.000001823 19 6 0.000000002 -0.000000186 0.000001779 20 6 -0.000000937 0.000001369 0.000001975 21 6 0.000000487 -0.000001017 0.000003136 22 6 0.000001018 -0.000001572 -0.000001938 23 6 -0.000000558 0.000000590 0.000002395 24 6 0.000000173 -0.000000285 -0.000002234 25 6 -0.000000074 0.000000113 0.000003270 26 6 0.000000467 -0.000000751 -0.000002788 27 6 -0.000000375 0.000000476 -0.000001755 28 6 0.000000374 -0.000000308 -0.000003208 29 6 -0.000000663 0.000000995 -0.000002284 30 6 -0.000000336 0.000000472 -0.000002726 31 6 -0.000000444 0.000000922 -0.000003223 32 1 0.000000508 -0.000000736 -0.000000554 33 1 0.000000587 -0.000000841 0.000000861 34 1 0.000001003 -0.000001303 0.000001115 35 1 -0.000000760 0.000001047 -0.000001307 36 1 -0.000000574 0.000000838 -0.000000887 37 1 -0.000000207 0.000000338 -0.000002093 38 1 -0.000000605 0.000000778 0.000001284 39 1 -0.000001239 0.000001609 0.000001316 40 1 0.000000472 -0.000000683 0.000001989 41 1 -0.000001463 0.000002011 0.000002272 42 1 0.000001090 -0.000001538 0.000003035 43 1 0.000001500 -0.000002131 -0.000002208 44 1 -0.000000624 0.000000785 0.000004226 45 1 0.000001104 -0.000001410 -0.000003070 46 1 -0.000000666 0.000000929 -0.000001462 47 1 0.000000595 -0.000000734 -0.000003579 48 1 -0.000001128 0.000001623 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004381 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000057 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= -4.32D-11 DEPred=-2.70D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-6.20096542D-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= 1.94037784D-03 Quartic linear search produced a step of -0.17597. Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 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1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 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-0.00000 0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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 0.000011 0.000004 NO Predicted change in Energy=-8.519053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632830 2.627169 2 9 0 -3.562652 -1.018493 1.751312 3 9 0 -6.953600 -0.906290 -1.480968 4 8 0 -0.769911 0.275777 -1.203432 5 7 0 -2.139023 1.986197 0.764113 6 7 0 1.556386 -1.068333 0.257608 7 7 0 -1.855436 2.696731 -0.349208 8 7 0 -3.726623 3.486172 0.631559 9 7 0 8.613789 0.927614 -1.746014 10 6 0 -1.497872 -0.216087 -0.101663 11 6 0 -0.873045 -1.582441 0.305175 12 6 0 -1.382052 0.793752 1.068237 13 6 0 -2.971757 -0.418654 -0.466334 14 6 0 -0.802267 -2.536164 -0.888736 15 6 0 0.489370 -1.405817 0.914327 16 6 0 -3.934344 -0.803632 0.467660 17 6 0 -3.417779 -0.208028 -1.772167 18 6 0 2.655986 -0.964110 1.077921 19 6 0 -5.274483 -0.974165 0.158695 20 6 0 -4.752323 -0.367967 -2.134241 21 6 0 -3.261169 2.458895 1.325358 22 6 0 2.411944 -1.233515 2.402316 23 6 0 -5.660326 -0.748645 -1.156124 24 6 0 3.943135 -0.572105 0.491548 25 6 0 -2.836310 3.584685 -0.383289 26 6 0 5.139640 -0.644995 1.221755 27 6 0 3.983034 -0.109352 -0.832997 28 6 0 6.342567 -0.258821 0.652478 29 6 0 5.180575 0.277980 -1.414130 30 6 0 6.367990 0.206201 -0.671363 31 6 0 7.605732 0.603629 -1.263654 32 1 0 -1.530984 -2.008819 1.069285 33 1 0 -0.331574 1.063806 1.198860 34 1 0 -1.765723 0.383486 2.000947 35 1 0 -0.133830 -2.135185 -1.652070 36 1 0 -1.794025 -2.674815 -1.327215 37 1 0 -0.424432 -3.511172 -0.570244 38 1 0 -0.985531 1.225410 -1.277893 39 1 0 -2.686383 0.083481 -2.517744 40 1 0 -5.988706 -1.269850 0.918435 41 1 0 -5.088755 -0.202510 -3.151989 42 1 0 -3.687294 2.036031 2.224059 43 1 0 3.095246 -1.209153 3.239873 44 1 0 -2.900750 4.328122 -1.165706 45 1 0 5.137256 -1.017330 2.241166 46 1 0 3.057600 -0.056049 -1.396323 47 1 0 7.264182 -0.319542 1.222266 48 1 0 5.204249 0.637720 -2.437841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454893 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545619 4.266737 6.301771 0.000000 5 N 4.998354 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821074 7 N 5.869773 4.596701 6.344597 2.787307 1.350838 8 N 7.094593 4.644647 5.845501 4.734551 2.188142 9 N 9.345221 12.817346 15.677278 9.421949 11.092534 10 C 3.815776 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105372 6.373432 2.395726 3.814250 12 C 3.593743 2.916478 6.358517 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110098 6.391097 2.829680 4.997057 15 C 1.749178 4.155653 7.834843 2.983027 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330797 17 C 6.233276 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255227 9.944616 4.298681 5.638697 19 C 6.554756 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884030 3.516327 5.730094 4.167391 1.340764 22 C 1.712524 6.013805 10.143983 5.040197 5.810470 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623852 11.078869 5.079829 6.603927 25 C 7.016570 5.125753 6.190786 3.986416 2.087559 26 C 4.702747 8.726387 12.394331 6.453848 7.753164 27 C 4.966850 8.027614 10.984760 4.782890 6.664959 28 C 6.077123 9.994894 13.481798 7.370044 8.774392 29 C 6.285554 9.388551 12.192012 5.954216 7.825552 30 C 6.759502 10.294993 13.392455 7.158042 8.808987 31 C 8.184046 11.681357 14.639031 8.382274 10.049059 32 H 2.797424 2.360843 6.092956 3.311170 4.052529 33 H 3.241534 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292775 6.379759 3.357273 2.058590 35 H 4.400743 4.958511 6.931719 2.533498 5.181171 36 H 4.822397 3.917751 5.456421 3.125719 5.120323 37 H 3.893449 4.631576 7.088361 3.855031 5.911125 38 H 5.145140 4.566480 6.340602 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331793 3.832820 40 H 6.972939 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762147 5.369097 42 H 5.780842 3.093403 5.749194 4.832940 2.128630 43 H 2.449393 6.824937 11.106636 6.073500 6.613412 44 H 7.958245 6.126451 6.627523 4.578580 3.128744 45 H 4.435290 8.713689 12.651301 6.959311 8.009189 46 H 4.893371 7.393351 10.047596 3.846707 5.986915 47 H 6.780743 10.862264 14.484374 8.413387 9.692606 48 H 7.109459 9.856501 12.292797 6.111085 8.123703 6 7 8 9 10 6 N 0.000000 7 N 5.117075 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709133 12.825164 0.000000 10 C 3.191221 2.945104 4.383111 10.308134 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571960 2.419622 3.596779 10.385315 1.549793 13 C 4.631441 3.311421 4.125876 11.733494 1.531781 14 C 3.005308 5.365020 6.865252 10.069499 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501118 4.152309 4.297956 12.858974 2.570162 17 C 5.440811 3.592124 4.418189 12.085074 2.544934 18 C 1.375826 5.982590 7.793711 6.859202 4.382407 19 C 6.832234 5.042155 4.744900 14.146688 3.860733 20 C 6.783160 4.579374 4.853462 13.434367 3.840038 21 C 6.065497 2.199277 1.324123 12.360937 3.507297 22 C 2.314959 6.420923 7.943112 7.768011 4.753077 23 C 7.360826 5.196048 4.986852 14.384303 4.326838 24 C 2.448988 6.709366 8.678387 5.391739 5.484816 25 C 6.430949 1.323532 1.353616 11.833082 4.039381 26 C 3.734770 7.909877 9.799259 4.832232 6.781738 27 C 2.828019 6.495837 8.632006 4.832472 5.530514 28 C 4.870192 8.771883 10.743090 3.509821 7.876741 29 C 4.212127 7.515974 9.685840 3.509862 6.824099 30 C 5.063493 8.598329 10.693784 2.592089 7.897764 31 C 6.457886 9.732985 11.845807 1.163537 9.213998 32 H 3.327940 4.925402 5.933579 10.930003 2.141519 33 H 2.999394 2.717556 4.209042 9.418617 2.165581 34 H 4.022861 3.298845 3.917526 11.048532 2.202771 35 H 2.764393 5.292332 7.051437 9.268786 2.819097 36 H 4.039517 5.460198 6.747554 11.021592 2.763155 37 H 3.252144 6.374535 7.830174 10.137785 3.497060 38 H 3.752380 1.945244 4.033687 9.615340 1.929747 39 H 5.199071 3.496011 4.751685 11.357905 2.709196 40 H 7.576655 5.867248 5.274378 15.005365 4.724257 41 H 7.518836 5.168706 5.456832 13.820769 4.711593 42 H 6.403138 3.227062 2.154185 12.973308 3.908272 43 H 3.358842 7.255803 8.682584 7.738163 5.766175 44 H 7.142381 2.102567 2.149676 12.020184 4.873406 45 H 4.093866 8.330788 10.071778 5.636194 7.082074 46 H 2.452316 5.728191 7.917405 5.653416 4.738574 47 H 5.836968 9.733184 11.646037 3.491064 8.862115 48 H 4.845923 7.644676 9.863841 3.491079 7.148786 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486801 17 C 3.560903 3.635333 1.395886 3.611311 4.890579 18 C 3.665178 4.404080 5.861205 4.277688 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829177 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522070 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680271 8.288283 6.583081 4.722116 27 C 5.200667 5.763197 6.971315 5.365784 4.115781 28 C 7.344226 7.807080 9.382639 7.655736 5.970267 29 C 6.562278 7.035356 8.236754 6.632484 5.501299 30 C 7.522331 7.964582 9.362870 7.679870 6.298507 31 C 8.895493 9.287310 10.656643 8.982946 7.708701 32 H 1.094781 2.806526 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076978 35 H 2.163972 4.187697 3.522255 1.090996 2.739844 36 H 2.169373 4.235430 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733405 38 H 3.225335 2.418240 2.703085 3.786089 3.728876 39 H 3.745980 3.881369 2.131164 3.614706 4.907395 40 H 5.161762 5.049966 3.426967 5.636360 6.479504 41 H 5.623913 5.704603 3.426535 5.379798 7.007021 42 H 4.969452 2.862398 3.711561 6.238416 5.568324 43 H 4.949660 5.364124 7.153277 5.830693 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339648 6.867107 8.570009 6.883392 4.849152 46 H 4.546970 5.148468 6.111424 4.615971 3.709014 47 H 8.285556 8.718974 10.374760 8.627709 6.868253 48 H 7.027571 7.462994 8.476428 6.967891 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090436 6.840388 4.147341 4.709937 22 C 6.648539 7.243177 1.373374 8.011384 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080657 7.279559 5.198226 4.728678 26 C 9.106647 9.076560 2.508199 10.473415 10.449421 27 C 8.053485 7.460819 2.478564 9.350561 8.835530 28 C 10.293002 10.057129 3.777475 11.649524 11.440031 29 C 9.369780 8.619518 3.758545 10.646591 9.979894 30 C 10.414184 9.856198 4.267154 11.731558 11.230808 31 C 11.753773 11.065043 5.695680 13.054212 12.426723 32 H 2.755098 3.857031 4.315346 3.989169 4.830320 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909147 4.161197 4.713756 4.189094 5.155991 35 H 4.550846 3.809551 4.075210 5.572536 4.968504 36 H 3.362122 2.986569 5.339830 4.148943 3.837234 37 H 4.552747 4.616872 4.323534 5.521844 5.572834 38 H 3.982395 2.866163 4.858446 5.029616 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149183 40 H 2.154288 3.869944 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348083 4.591107 7.109970 3.980726 5.090017 43 H 7.567347 8.279027 2.219691 8.921953 9.548457 44 H 5.483713 4.605624 7.994929 5.958431 5.140003 45 H 9.245806 9.484221 2.740926 10.618045 10.833727 46 H 7.274654 6.488057 2.666037 8.525528 7.850905 47 H 11.234357 11.094294 4.655296 12.600708 12.476574 48 H 9.697078 8.688946 4.628184 10.915310 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854046 0.000000 23 C 4.711902 8.835109 0.000000 24 C 7.860292 2.536344 9.745381 0.000000 25 C 2.089828 7.649760 5.229731 8.000320 0.000000 26 C 8.956476 3.029918 11.059129 1.403617 9.169631 27 C 7.983287 3.768198 9.669928 1.403621 7.768630 28 C 10.003524 4.411548 12.148268 2.425143 10.004856 29 C 9.139159 4.951282 10.892459 2.426007 8.733120 30 C 10.088717 5.212541 12.075889 2.799650 9.808990 31 C 11.324068 6.617390 13.335235 4.228202 10.894860 32 H 4.797872 4.233764 4.857154 5.688929 5.924621 33 H 3.247276 3.775300 6.101355 4.631375 3.889952 34 H 2.645770 4.497632 5.139723 5.981847 4.132603 35 H 6.304831 4.871552 5.719319 4.864150 6.452140 36 H 5.961847 5.803182 4.322925 6.375288 6.415504 37 H 6.876197 4.697751 5.948899 5.370397 7.496886 38 H 3.671093 5.579703 5.075966 5.536581 3.129198 39 H 4.554382 7.206553 3.375023 7.310003 4.103267 40 H 4.637735 8.530777 2.164090 9.965468 5.932840 41 H 5.519943 9.390088 2.146725 9.746127 5.204042 42 H 1.080769 6.922602 4.803428 8.247873 3.149725 43 H 7.584454 1.081201 9.808002 2.945851 8.443431 44 H 3.135173 8.478638 5.778314 8.578897 1.081216 45 H 9.135447 2.738618 11.322613 2.164558 9.573091 46 H 7.325253 4.029014 8.748692 2.148149 7.001383 47 H 10.886384 5.076620 13.148528 3.409852 10.947180 48 H 9.441485 5.892844 11.027411 3.411071 8.806610 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134416 8.076449 7.512778 8.386296 33 H 5.731903 4.911272 6.825836 6.150531 7.008379 34 H 7.024881 6.428245 8.244713 7.741120 8.563291 35 H 6.187812 4.660842 7.125686 5.841479 6.979795 36 H 7.661144 6.340368 8.715523 7.574404 8.680374 37 H 6.510386 5.573794 7.606912 6.818058 7.743777 38 H 6.874909 5.163929 7.722065 6.239955 7.448552 39 H 8.704089 6.881619 9.575459 7.946372 9.241529 40 H 11.150001 10.190676 12.375508 11.514750 12.545681 41 H 11.133081 9.363961 12.047915 10.426416 11.729345 42 H 9.279400 8.531248 10.408377 9.745063 10.622640 43 H 2.927562 4.311149 4.259441 5.312241 5.292622 44 H 9.750884 8.196850 10.477822 9.042852 10.155990 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323254 3.300970 0.000000 34 H 9.926240 2.578026 1.778472 0.000000 35 H 8.219050 3.061663 4.289574 4.727717 0.000000 36 H 9.955283 2.501190 4.743111 4.520029 1.775663 37 H 9.049637 2.483863 4.905995 4.855764 1.774300 38 H 8.613745 4.033237 2.566725 3.473949 3.486976 39 H 10.381278 4.310387 4.507694 4.621275 3.491045 40 H 13.895329 4.521074 6.125988 4.662503 6.452586 41 H 12.859458 5.808582 6.569947 6.159438 5.525963 42 H 11.905811 4.726942 3.641031 2.544232 6.711969 43 H 6.626644 5.172323 4.590770 5.263122 5.934271 44 H 11.147538 6.857715 4.779916 5.184219 7.047462 45 H 4.583082 6.842645 5.943537 7.047774 6.647649 46 H 4.597639 5.563060 4.413111 5.916002 3.817516 47 H 2.673705 8.957233 7.720733 9.090642 8.141803 48 H 2.673388 8.041608 6.637204 8.267283 6.066425 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821910 0.000000 39 H 3.133984 4.672335 2.394605 0.000000 40 H 4.961069 6.180682 6.006824 4.954207 0.000000 41 H 4.505256 6.274437 4.731558 2.501089 4.303193 42 H 6.195811 7.016114 4.496698 5.224841 4.234384 43 H 6.849192 5.674893 6.556679 8.261252 9.376083 44 H 7.091688 8.242649 3.647941 4.459925 6.724315 45 H 7.970148 6.712350 7.409600 9.223250 11.207159 46 H 5.513708 4.974417 4.243002 5.854092 9.416319 47 H 9.700427 8.515538 8.757593 10.637850 13.290389 48 H 7.821906 7.237629 6.324889 7.910476 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989745 0.000000 43 H 10.432981 7.587222 0.000000 44 H 5.409188 4.166874 9.274831 0.000000 45 H 11.589709 9.337879 2.281232 10.236707 0.000000 46 H 8.334681 7.935840 4.777591 7.401086 4.298879 47 H 13.105070 11.246650 4.716161 11.429306 2.459447 48 H 10.351904 10.136474 6.332083 8.996021 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700575175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157989943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001231 -0.000001606 -0.000001366 2 9 0.000000832 -0.000001191 0.000001031 3 9 -0.000000663 0.000000888 0.000002693 4 8 -0.000000563 0.000000759 0.000000608 5 7 0.000000598 -0.000000433 0.000002367 6 7 0.000000118 -0.000000193 -0.000001362 7 7 -0.000000334 0.000000145 0.000002659 8 7 0.000000214 -0.000000440 0.000003957 9 7 -0.000000809 0.000001245 -0.000003397 10 6 -0.000000027 0.000000056 0.000000602 11 6 0.000000184 -0.000000288 -0.000000577 12 6 0.000000405 -0.000000767 0.000001201 13 6 -0.000000148 0.000000250 0.000001143 14 6 -0.000000395 0.000000619 -0.000001264 15 6 0.000000459 -0.000000644 -0.000001215 16 6 0.000000256 -0.000000392 0.000001384 17 6 -0.000000850 0.000001130 0.000001452 18 6 0.000000554 -0.000000589 -0.000001798 19 6 0.000000071 -0.000000173 0.000001863 20 6 -0.000000985 0.000001334 0.000002012 21 6 0.000000508 -0.000000952 0.000003124 22 6 0.000001210 -0.000001699 -0.000002016 23 6 -0.000000535 0.000000686 0.000002147 24 6 0.000000199 -0.000000330 -0.000002206 25 6 -0.000000096 0.000000234 0.000003797 26 6 0.000000537 -0.000000716 -0.000002789 27 6 -0.000000373 0.000000501 -0.000001903 28 6 0.000000348 -0.000000403 -0.000003085 29 6 -0.000000728 0.000000987 -0.000002248 30 6 -0.000000332 0.000000486 -0.000002776 31 6 -0.000000516 0.000000912 -0.000003187 32 1 0.000000560 -0.000000763 -0.000000581 33 1 0.000000550 -0.000000810 0.000000839 34 1 0.000000975 -0.000001343 0.000001154 35 1 -0.000000742 0.000001080 -0.000001336 36 1 -0.000000596 0.000000827 -0.000000892 37 1 -0.000000207 0.000000358 -0.000002085 38 1 -0.000000606 0.000000813 0.000001274 39 1 -0.000001166 0.000001606 0.000001333 40 1 0.000000454 -0.000000683 0.000002008 41 1 -0.000001459 0.000001998 0.000002298 42 1 0.000001020 -0.000001537 0.000003166 43 1 0.000001541 -0.000002131 -0.000002216 44 1 -0.000000595 0.000000704 0.000004257 45 1 0.000001075 -0.000001420 -0.000003053 46 1 -0.000000634 0.000000957 -0.000001432 47 1 0.000000591 -0.000000735 -0.000003595 48 1 -0.000001132 0.000001663 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000025 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= -1.82D-11 DEPred=-8.52D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.07296831D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.349418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632820 2.627170 2 9 0 -3.562657 -1.018493 1.751310 3 9 0 -6.953595 -0.906292 -1.480980 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139031 1.986198 0.764124 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855443 2.696737 -0.349193 8 7 0 -3.726640 3.486162 0.631566 9 7 0 8.613794 0.927598 -1.746022 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873044 -1.582437 0.305176 12 6 0 -1.382056 0.793754 1.068246 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888739 15 6 0 0.489372 -1.405813 0.914327 16 6 0 -3.934346 -0.803631 0.467657 17 6 0 -3.417775 -0.208024 -1.772167 18 6 0 2.655988 -0.964108 1.077920 19 6 0 -5.274483 -0.974166 0.158688 20 6 0 -4.752317 -0.367965 -2.134246 21 6 0 -3.261184 2.458885 1.325363 22 6 0 2.411947 -1.233511 2.402315 23 6 0 -5.660322 -0.748645 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836321 3.584685 -0.383276 26 6 0 5.139641 -0.644979 1.221759 27 6 0 3.983041 -0.109375 -0.833007 28 6 0 6.342568 -0.258810 0.652480 29 6 0 5.180581 0.277953 -1.414141 30 6 0 6.367994 0.206192 -0.671368 31 6 0 7.605736 0.603615 -1.263661 32 1 0 -1.530982 -2.008818 1.069284 33 1 0 -0.331579 1.063811 1.198869 34 1 0 -1.765726 0.383484 2.000954 35 1 0 -0.133831 -2.135171 -1.652073 36 1 0 -1.794024 -2.674809 -1.327215 37 1 0 -0.424425 -3.511164 -0.570250 38 1 0 -0.985531 1.225420 -1.277883 39 1 0 -2.686377 0.083487 -2.517742 40 1 0 -5.988708 -1.269853 0.918425 41 1 0 -5.088746 -0.202507 -3.151994 42 1 0 -3.687311 2.036015 2.224061 43 1 0 3.095248 -1.209149 3.239872 44 1 0 -2.900762 4.328124 -1.165691 45 1 0 5.137255 -1.017296 2.241176 46 1 0 3.057608 -0.056085 -1.396337 47 1 0 7.264181 -0.319517 1.222273 48 1 0 5.204257 0.637678 -2.437858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301770 0.000000 5 N 4.998349 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821082 7 N 5.869766 4.596697 6.344597 2.787309 1.350838 8 N 7.094589 4.644634 5.845488 4.734548 2.188142 9 N 9.345221 12.817354 15.677277 9.421952 11.092552 10 C 3.815772 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110100 6.391092 2.829680 4.997057 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255235 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140098 4.557619 21 C 5.884026 3.516315 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623859 11.078869 5.079830 6.603938 25 C 7.016564 5.125745 6.190781 3.986416 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753166 27 C 4.966851 8.027624 10.984760 4.782896 6.664984 28 C 6.077123 9.994900 13.481797 7.370042 8.774397 29 C 6.285555 9.388561 12.192012 5.954222 7.825577 30 C 6.759502 10.295001 13.392454 7.158044 8.809003 31 C 8.184047 11.681365 14.639030 8.382276 10.049076 32 H 2.797424 2.360849 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379763 3.357273 2.058590 35 H 4.400747 4.958512 6.931710 2.533496 5.181169 36 H 4.822399 3.917750 5.456416 3.125723 5.120323 37 H 3.893454 4.631582 7.088360 3.855030 5.911126 38 H 5.145134 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331792 3.832824 40 H 6.972944 2.577324 2.611576 5.841840 5.044371 41 H 8.347114 5.199728 2.601012 4.762146 5.369100 42 H 5.780840 3.093388 5.749183 4.832937 2.128631 43 H 2.449392 6.824945 11.106638 6.073497 6.613414 44 H 7.958239 6.126444 6.627517 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959305 8.009181 46 H 4.893371 7.393363 10.047597 3.846719 5.986949 47 H 6.780742 10.862268 14.484373 8.413383 9.692606 48 H 7.109459 9.856511 12.292796 6.111094 8.123735 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709150 12.825189 0.000000 10 C 3.191224 2.945105 4.383107 10.308139 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571967 2.419622 3.596779 10.385328 1.549793 13 C 4.631442 3.311421 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865245 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152307 4.297945 12.858979 2.570162 17 C 5.440810 3.592127 4.418183 12.085072 2.544934 18 C 1.375826 5.982595 7.793720 6.859202 4.382409 19 C 6.832236 5.042153 4.744887 14.146692 3.860733 20 C 6.783158 4.579377 4.853454 13.434364 3.840038 21 C 6.065506 2.199277 1.324123 12.360960 3.507293 22 C 2.314959 6.420923 7.943117 7.768012 4.753076 23 C 7.360826 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709375 8.678401 5.391739 5.484819 25 C 6.430956 1.323532 1.353616 11.833103 4.039379 26 C 3.734771 7.909876 9.799264 4.832232 6.781738 27 C 2.828017 6.495862 8.632035 4.832472 5.530521 28 C 4.870193 8.771886 10.743100 3.509821 7.876742 29 C 4.212126 7.516000 9.685871 3.509862 6.824106 30 C 5.063493 8.598344 10.693805 2.592089 7.897768 31 C 6.457886 9.733001 11.845831 1.163537 9.214003 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999404 2.717555 4.209044 9.418633 2.165580 34 H 4.022868 3.298845 3.917527 11.048544 2.202772 35 H 2.764393 5.292332 7.051430 9.268783 2.819095 36 H 4.039516 5.460201 6.747546 11.021588 2.763156 37 H 3.252137 6.374535 7.830169 10.137773 3.497060 38 H 3.752384 1.945246 4.033686 9.615347 1.929747 39 H 5.199068 3.496016 4.751682 11.357902 2.709196 40 H 7.576658 5.867245 5.274363 15.005370 4.724257 41 H 7.518832 5.168710 5.456825 13.820763 4.711593 42 H 6.403146 3.227062 2.154185 12.973331 3.908267 43 H 3.358842 7.255803 8.682590 7.738164 5.766174 44 H 7.142388 2.102567 2.149676 12.020206 4.873405 45 H 4.093868 8.330778 10.071773 5.636194 7.082071 46 H 2.452313 5.728228 7.917444 5.653417 4.738585 47 H 5.836969 9.733182 11.646041 3.491064 8.862115 48 H 4.845922 7.644711 9.863881 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404086 5.861207 4.277686 2.217227 19 C 4.445686 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402081 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527735 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680273 8.288283 6.583084 4.722117 27 C 5.200666 5.763217 6.971319 5.365773 4.115780 28 C 7.344227 7.807085 9.382639 7.655737 5.970267 29 C 6.562277 7.035375 8.236759 6.632474 5.501298 30 C 7.522331 7.964594 9.362873 7.679866 6.298507 31 C 8.895493 9.287322 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076980 35 H 2.163972 4.187697 3.522249 1.090996 2.739845 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907391 40 H 5.161763 5.049966 3.426967 5.636359 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862397 3.711552 6.238409 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419488 4.448451 4.798543 7.183225 6.978360 45 H 6.339651 6.867101 8.570008 6.883400 4.849154 46 H 4.546968 5.148495 6.111430 4.615953 3.709012 47 H 8.285558 8.718974 10.374759 8.627712 6.868254 48 H 7.027569 7.463018 8.476433 6.967876 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439886 4.090431 6.840397 4.147330 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602941 4.080656 7.279566 5.198219 4.728676 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293005 10.057126 3.777475 11.649526 11.440028 29 C 9.369786 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856196 4.267154 11.731561 11.230805 31 C 11.753778 11.065041 5.695680 13.054215 12.426720 32 H 2.755102 3.857031 4.315346 3.989172 4.830321 33 H 4.123340 4.468694 3.612844 5.446800 5.718615 34 H 2.909150 4.161201 4.713762 4.189097 5.155995 35 H 4.550842 3.809541 4.075211 5.572530 4.968493 36 H 3.362120 2.986565 5.339830 4.148939 3.837229 37 H 4.552749 4.616869 4.323529 5.521845 5.572830 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591100 7.109980 3.980712 5.090009 43 H 7.567351 8.279025 2.219691 8.921957 9.548456 44 H 5.483707 4.605623 7.994935 5.958424 5.140001 45 H 9.245807 9.484217 2.740926 10.618046 10.833724 46 H 7.274662 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094291 4.655296 12.600710 12.476570 48 H 9.697085 8.688946 4.628184 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229726 8.000332 0.000000 26 C 8.956481 3.029917 11.059128 1.403617 9.169633 27 C 7.983314 3.768199 9.669929 1.403621 7.768657 28 C 10.003534 4.411548 12.148267 2.425143 10.004862 29 C 9.139187 4.951283 10.892459 2.426007 8.733149 30 C 10.088737 5.212541 12.075889 2.799651 9.809008 31 C 11.324090 6.617391 13.335235 4.228203 10.894881 32 H 4.797868 4.233764 4.857156 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631387 3.889952 34 H 2.645771 4.497634 5.139727 5.981855 4.132604 35 H 6.304825 4.871554 5.719311 4.864150 6.452136 36 H 5.961840 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697750 5.948898 5.370388 7.496884 38 H 3.671092 5.579700 5.075965 5.536584 3.129198 39 H 4.554380 7.206549 3.375023 7.309999 4.103269 40 H 4.637722 8.530782 2.164090 9.965472 5.932832 41 H 5.519939 9.390086 2.146725 9.746123 5.204041 42 H 1.080769 6.922609 4.803417 8.247888 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478640 5.778309 8.578908 1.081216 45 H 9.135443 2.738616 11.322612 2.164558 9.573082 46 H 7.325288 4.029016 8.748694 2.148149 7.001421 47 H 10.886388 5.076620 13.148527 3.409852 10.947179 48 H 9.441521 5.892845 11.027411 3.411071 8.806649 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731905 4.911296 6.825841 6.150553 7.008393 34 H 7.024882 6.428262 8.244717 7.741136 8.563302 35 H 6.187818 4.660832 7.125689 5.841469 6.979792 36 H 7.661147 6.340360 8.715525 7.574396 8.680371 37 H 6.510387 5.573774 7.606910 6.818039 7.743766 38 H 6.874906 5.163942 7.722065 6.239968 7.448558 39 H 8.704084 6.881617 9.575454 7.946369 9.241525 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133076 9.363957 12.047910 10.426412 11.729341 42 H 9.279408 8.531275 10.408389 9.745091 10.622660 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750884 8.196878 10.477827 9.042882 10.156009 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323269 3.300970 0.000000 34 H 9.926252 2.578027 1.778471 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501189 4.743113 4.520029 1.775663 37 H 9.049625 2.483865 4.905995 4.855765 1.774300 38 H 8.613752 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621278 3.491034 40 H 13.895333 4.521078 6.125988 4.662506 6.452582 41 H 12.859453 5.808583 6.569947 6.159442 5.525951 42 H 11.905834 4.726937 3.641035 2.544233 6.711961 43 H 6.626646 5.172323 4.590772 5.263123 5.934273 44 H 11.147559 6.857714 4.779915 5.184219 7.047458 45 H 4.583081 6.842648 5.943530 7.047768 6.647660 46 H 4.597639 5.563057 4.413145 5.916025 3.817497 47 H 2.673705 8.957234 7.720733 9.090642 8.141809 48 H 2.673388 8.041606 6.637233 8.267305 6.066411 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224838 4.234368 43 H 6.849192 5.674892 6.556676 8.261248 9.376089 44 H 7.091687 8.242647 3.647941 4.459927 6.724306 45 H 7.970156 6.712360 7.409592 9.223244 11.207163 46 H 5.513694 4.974388 4.243025 5.854091 9.416325 47 H 9.700432 8.515540 8.757589 10.637844 13.290392 48 H 7.821894 7.237604 6.324908 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409187 4.166874 9.274833 0.000000 45 H 11.589705 9.337877 2.281226 10.236697 0.000000 46 H 8.334677 7.935873 4.777595 7.401125 4.298879 47 H 13.105065 11.246656 4.716159 11.429305 2.459446 48 H 10.351899 10.136509 6.332086 8.996062 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699933750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157348246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2423 721. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001270 -0.000001834 -0.000001432 2 9 0.000000865 -0.000001217 0.000001019 3 9 -0.000000661 0.000000882 0.000002705 4 8 -0.000000509 0.000000799 0.000000579 5 7 0.000000353 -0.000000641 0.000002251 6 7 0.000000116 -0.000000160 -0.000001403 7 7 -0.000000111 0.000000293 0.000002722 8 7 0.000000342 -0.000000376 0.000004071 9 7 -0.000000812 0.000001228 -0.000003410 10 6 -0.000000038 0.000000020 0.000000609 11 6 0.000000167 -0.000000147 -0.000000589 12 6 0.000000512 -0.000000761 0.000001174 13 6 -0.000000202 0.000000296 0.000001145 14 6 -0.000000374 0.000000554 -0.000001288 15 6 0.000000473 -0.000000547 -0.000001113 16 6 0.000000222 -0.000000365 0.000001383 17 6 -0.000000862 0.000001098 0.000001458 18 6 0.000000502 -0.000000794 -0.000001889 19 6 0.000000075 -0.000000182 0.000001840 20 6 -0.000000995 0.000001336 0.000002036 21 6 0.000000583 -0.000000913 0.000003216 22 6 0.000001140 -0.000001470 -0.000001865 23 6 -0.000000519 0.000000696 0.000002167 24 6 0.000000271 -0.000000289 -0.000002194 25 6 -0.000000327 0.000000068 0.000003681 26 6 0.000000632 -0.000000754 -0.000002818 27 6 -0.000000366 0.000000594 -0.000001930 28 6 0.000000309 -0.000000365 -0.000003147 29 6 -0.000000610 0.000000975 -0.000002190 30 6 -0.000000276 0.000000517 -0.000002853 31 6 -0.000000691 0.000000877 -0.000003085 32 1 0.000000514 -0.000000747 -0.000000569 33 1 0.000000554 -0.000000797 0.000000879 34 1 0.000000935 -0.000001349 0.000001095 35 1 -0.000000753 0.000001065 -0.000001302 36 1 -0.000000579 0.000000834 -0.000000887 37 1 -0.000000213 0.000000350 -0.000002083 38 1 -0.000000612 0.000000804 0.000001319 39 1 -0.000001165 0.000001614 0.000001347 40 1 0.000000455 -0.000000685 0.000002002 41 1 -0.000001463 0.000002004 0.000002281 42 1 0.000001027 -0.000001520 0.000003114 43 1 0.000001538 -0.000002104 -0.000002217 44 1 -0.000000575 0.000000716 0.000004239 45 1 0.000001075 -0.000001452 -0.000003048 46 1 -0.000000652 0.000000947 -0.000001444 47 1 0.000000578 -0.000000761 -0.000003596 48 1 -0.000001146 0.000001660 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001464 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 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= -2.55D-11 DEPred=-3.35D-12 R= 7.60D+00 Trust test= 7.60D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.31976418D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.970777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632838 2.627169 2 9 0 -3.562652 -1.018483 1.751317 3 9 0 -6.953602 -0.906287 -1.480961 4 8 0 -0.769911 0.275769 -1.203435 5 7 0 -2.139018 1.986198 0.764105 6 7 0 1.556384 -1.068335 0.257609 7 7 0 -1.855432 2.696727 -0.349219 8 7 0 -3.726616 3.486174 0.631548 9 7 0 8.613784 0.927634 -1.746007 10 6 0 -1.497872 -0.216090 -0.101664 11 6 0 -0.873047 -1.582444 0.305177 12 6 0 -1.382048 0.793753 1.068233 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536169 -0.888732 15 6 0 0.489369 -1.405821 0.914328 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417780 -0.208035 -1.772166 18 6 0 2.655985 -0.964115 1.077921 19 6 0 -5.274484 -0.974158 0.158701 20 6 0 -4.752325 -0.367972 -2.134239 21 6 0 -3.261162 2.458900 1.325350 22 6 0 2.411946 -1.233525 2.402315 23 6 0 -5.660327 -0.748643 -1.156120 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836305 3.584682 -0.383302 26 6 0 5.139642 -0.645014 1.221749 27 6 0 3.983029 -0.109332 -0.832989 28 6 0 6.342568 -0.258835 0.652474 29 6 0 5.180569 0.278006 -1.414120 30 6 0 6.367986 0.206210 -0.671359 31 6 0 7.605727 0.603644 -1.263648 32 1 0 -1.530986 -2.008819 1.069288 33 1 0 -0.331569 1.063806 1.198852 34 1 0 -1.765717 0.383491 2.000944 35 1 0 -0.133834 -2.135192 -1.652068 36 1 0 -1.794029 -2.674821 -1.327209 37 1 0 -0.424434 -3.511177 -0.570237 38 1 0 -0.985529 1.225403 -1.277899 39 1 0 -2.686384 0.083470 -2.517745 40 1 0 -5.988707 -1.269838 0.918442 41 1 0 -5.088757 -0.202519 -3.151987 42 1 0 -3.687286 2.036040 2.224054 43 1 0 3.095248 -1.209164 3.239871 44 1 0 -2.900745 4.328115 -1.165723 45 1 0 5.137260 -1.017368 2.241153 46 1 0 3.057592 -0.056015 -1.396310 47 1 0 7.264185 -0.319570 1.222257 48 1 0 5.204239 0.637765 -2.437825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545623 4.266738 6.301770 0.000000 5 N 4.998362 3.468347 6.048720 2.944696 0.000000 6 N 2.562171 5.332746 8.687275 3.058254 4.821069 7 N 5.869781 4.596699 6.344596 2.787306 1.350838 8 N 7.094601 4.644643 5.845499 4.734550 2.188142 9 N 9.345220 12.817341 15.677277 9.421945 11.092518 10 C 3.815779 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593750 2.916477 6.358518 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110101 6.391098 2.829679 4.997057 15 C 1.749178 4.155653 7.834843 2.983027 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255227 9.944616 4.298682 5.638695 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394411 4.115340 2.358427 4.140098 4.557619 21 C 5.884037 3.516324 5.730094 4.167390 1.340765 22 C 1.712524 6.013806 10.143984 5.040200 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623850 11.078869 5.079829 6.603922 25 C 7.016578 5.125749 6.190783 3.986415 2.087559 26 C 4.702747 8.726387 12.394331 6.453850 7.753167 27 C 4.966849 8.027609 10.984758 4.782884 6.664940 28 C 6.077123 9.994894 13.481798 7.370045 8.774391 29 C 6.285554 9.388545 12.192011 5.954209 7.825531 30 C 6.759501 10.294990 13.392454 7.158039 8.808975 31 C 8.184046 11.681353 14.639030 8.382270 10.049045 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241544 3.883432 7.410397 2.565956 2.075255 34 H 3.293398 2.292775 6.379760 3.357273 2.058590 35 H 4.400741 4.958513 6.931718 2.533495 5.181169 36 H 4.822394 3.917754 5.456422 3.125719 5.120324 37 H 3.893443 4.631581 7.088364 3.855030 5.911125 38 H 5.145146 4.566479 6.340602 0.976647 2.465589 39 H 6.427002 4.495224 4.501521 2.331792 3.832822 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780849 3.093401 5.749196 4.832940 2.128631 43 H 2.449393 6.824939 11.106637 6.073505 6.613418 44 H 7.958253 6.126447 6.627518 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959315 8.009201 46 H 4.893370 7.393344 10.047594 3.846695 5.986885 47 H 6.780742 10.862264 14.484374 8.413389 9.692610 48 H 7.109458 9.856493 12.292795 6.111075 8.123673 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985233 2.255318 0.000000 9 N 7.602977 10.709116 12.825145 0.000000 10 C 3.191219 2.945103 4.383111 10.308130 0.000000 11 C 2.483688 4.438988 5.825827 10.025358 1.556551 12 C 3.571956 2.419622 3.596780 10.385303 1.549793 13 C 4.631440 3.311420 4.125875 11.733491 1.531781 14 C 3.005310 5.365019 6.865251 10.069505 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501118 4.152307 4.297954 12.858971 2.570163 17 C 5.440810 3.592124 4.418190 12.085072 2.544934 18 C 1.375826 5.982590 7.793710 6.859202 4.382407 19 C 6.832234 5.042152 4.744897 14.146686 3.860733 20 C 6.783159 4.579374 4.853462 13.434365 3.840038 21 C 6.065493 2.199277 1.324123 12.360920 3.507297 22 C 2.314959 6.420929 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986850 14.384301 4.326838 24 C 2.448989 6.709361 8.678381 5.391739 5.484815 25 C 6.430945 1.323532 1.353616 11.833063 4.039380 26 C 3.734769 7.909881 9.799264 4.832232 6.781739 27 C 2.828020 6.495816 8.631985 4.832472 5.530507 28 C 4.870191 8.771883 10.743090 3.509821 7.876741 29 C 4.212129 7.515951 9.685816 3.509862 6.824092 30 C 5.063493 8.598317 10.693770 2.592089 7.897760 31 C 6.457886 9.732970 11.845790 1.163537 9.213994 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999389 2.717556 4.209043 9.418603 2.165580 34 H 4.022857 3.298845 3.917526 11.048519 2.202771 35 H 2.764396 5.292329 7.051435 9.268794 2.819096 36 H 4.039519 5.460198 6.747554 11.021599 2.763156 37 H 3.252145 6.374533 7.830173 10.137794 3.497060 38 H 3.752378 1.945243 4.033687 9.615331 1.929747 39 H 5.199070 3.496012 4.751686 11.357904 2.709196 40 H 7.576655 5.867245 5.274374 15.005362 4.724257 41 H 7.518835 5.168706 5.456833 13.820768 4.711593 42 H 6.403134 3.227062 2.154185 12.973290 3.908272 43 H 3.358843 7.255810 8.682591 7.738160 5.766178 44 H 7.142377 2.102567 2.149676 12.020165 4.873405 45 H 4.093864 8.330802 10.071793 5.636195 7.082077 46 H 2.452319 5.728158 7.917373 5.653416 4.738564 47 H 5.836967 9.733190 11.646043 3.491064 8.862117 48 H 4.845925 7.644642 9.863805 3.491078 7.148777 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829177 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401063 22 C 3.912915 4.503778 6.154462 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522070 24 C 4.924542 5.527721 6.982607 5.318043 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135883 26 C 6.153966 6.680273 8.288283 6.583078 4.722115 27 C 5.200669 5.763181 6.971310 5.365794 4.115782 28 C 7.344225 7.807079 9.382639 7.655735 5.970266 29 C 6.562280 7.035340 8.236750 6.632495 5.501300 30 C 7.522331 7.964572 9.362868 7.679875 6.298507 31 C 8.895493 9.287298 10.656640 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733404 38 H 3.225335 2.418239 2.703084 3.786088 3.728877 39 H 3.745978 3.881370 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636363 6.479504 41 H 5.623912 5.704604 3.426535 5.379796 7.007021 42 H 4.969453 2.862398 3.711562 6.238417 5.568324 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419487 4.448451 4.798543 7.183225 6.978360 45 H 6.339645 6.867116 8.570011 6.883383 4.849150 46 H 4.546973 5.148445 6.111417 4.615988 3.709015 47 H 8.285555 8.718977 10.374761 8.627705 6.868253 48 H 7.027574 7.462972 8.476421 6.967906 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439895 4.090437 6.840386 4.147339 4.709938 22 C 6.648540 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880916 7.709735 1.467738 9.232384 9.085562 25 C 4.602944 4.080657 7.279559 5.198222 4.728677 26 C 9.106648 9.076560 2.508199 10.473415 10.449421 27 C 8.053481 7.460816 2.478564 9.350558 8.835528 28 C 10.293002 10.057130 3.777475 11.649523 11.440031 29 C 9.369775 8.619515 3.758545 10.646587 9.979892 30 C 10.414181 9.856196 4.267153 11.731556 11.230807 31 C 11.753770 11.065041 5.695679 13.054210 12.426722 32 H 2.755099 3.857030 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612834 5.446799 5.718615 34 H 2.909148 4.161199 4.713753 4.189095 5.155992 35 H 4.550847 3.809548 4.075212 5.572537 4.968502 36 H 3.362125 2.986568 5.339831 4.148946 3.837234 37 H 4.552751 4.616871 4.323532 5.521848 5.572834 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348083 4.591109 7.109968 3.980726 5.090020 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483709 4.605622 7.994929 5.958426 5.140001 45 H 9.245808 9.484222 2.740925 10.618046 10.833728 46 H 7.274648 6.488053 2.666037 8.525523 7.850902 47 H 11.234358 11.094296 4.655296 12.600709 12.476575 48 H 9.697072 8.688941 4.628185 10.915306 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711901 8.835110 0.000000 24 C 7.860287 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229728 8.000315 0.000000 26 C 8.956479 3.029918 11.059129 1.403617 9.169637 27 C 7.983267 3.768197 9.669926 1.403621 7.768608 28 C 10.003523 4.411548 12.148268 2.425143 10.004857 29 C 9.139136 4.951280 10.892456 2.426007 8.733095 30 C 10.088704 5.212539 12.075888 2.799650 9.808977 31 C 11.324053 6.617389 13.335233 4.228202 10.894844 32 H 4.797873 4.233764 4.857154 5.688929 5.924620 33 H 3.247276 3.775305 6.101355 4.631369 3.889952 34 H 2.645771 4.497634 5.139724 5.981842 4.132603 35 H 6.304829 4.871552 5.719319 4.864154 6.452137 36 H 5.961848 5.803181 4.322927 6.375290 6.415503 37 H 6.876197 4.697746 5.948902 5.370398 7.496885 38 H 3.671093 5.579708 5.075966 5.536579 3.129197 39 H 4.554384 7.206555 3.375023 7.310002 4.103268 40 H 4.637732 8.530777 2.164090 9.965467 5.932836 41 H 5.519945 9.390090 2.146725 9.746127 5.204042 42 H 1.080769 6.922605 4.803429 8.247867 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478645 5.778310 8.578893 1.081216 45 H 9.135460 2.738619 11.322614 2.164558 9.573106 46 H 7.325223 4.029013 8.748689 2.148149 7.001349 47 H 10.886388 5.076620 13.148529 3.409852 10.947187 48 H 9.441453 5.892842 11.027407 3.411071 8.806574 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731905 4.911252 6.825834 6.150510 7.008367 34 H 7.024881 6.428230 8.244710 7.741103 8.563280 35 H 6.187810 4.660854 7.125686 5.841491 6.979801 36 H 7.661142 6.340378 8.715523 7.574415 8.680379 37 H 6.510380 5.573807 7.606909 6.818072 7.743783 38 H 6.874912 5.163917 7.722066 6.239942 7.448546 39 H 8.704090 6.881616 9.575460 7.946369 9.241527 40 H 11.150002 10.190673 12.375508 11.514746 12.545679 41 H 11.133081 9.363959 12.047916 10.426415 11.729345 42 H 9.279403 8.531229 10.408376 9.745042 10.622627 43 H 2.927563 4.311146 4.259440 5.312238 5.292620 44 H 9.750890 8.196828 10.477823 9.042827 10.155977 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323241 3.300971 0.000000 34 H 9.926228 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520031 1.775664 37 H 9.049644 2.483864 4.905994 4.855765 1.774300 38 H 8.613738 4.033237 2.566724 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621276 3.491041 40 H 13.895326 4.521075 6.125988 4.662504 6.452588 41 H 12.859458 5.808581 6.569948 6.159440 5.525960 42 H 11.905796 4.726944 3.641032 2.544233 6.711968 43 H 6.626641 5.172323 4.590777 5.263124 5.934270 44 H 11.147521 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842642 5.943549 7.047780 6.647641 46 H 4.597639 5.563063 4.413081 5.915980 3.817537 47 H 2.673705 8.957231 7.720736 9.090643 8.141800 48 H 2.673387 8.041611 6.637176 8.267262 6.066443 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394605 0.000000 40 H 4.961073 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501090 4.303193 42 H 6.195814 7.016116 4.496698 5.224844 4.234383 43 H 6.849190 5.674888 6.556684 8.261254 9.376084 44 H 7.091686 8.242646 3.647939 4.459925 6.724309 45 H 7.970140 6.712335 7.409609 9.223251 11.207161 46 H 5.513724 4.974439 4.242981 5.854087 9.416314 47 H 9.700424 8.515530 8.757597 10.637851 13.290390 48 H 7.821922 7.237649 6.324870 7.910472 11.839997 41 42 43 44 45 41 H 0.000000 42 H 5.989749 0.000000 43 H 10.432982 7.587226 0.000000 44 H 5.409186 4.166874 9.274840 0.000000 45 H 11.589709 9.337891 2.281236 10.236724 0.000000 46 H 8.334679 7.935812 4.777588 7.401051 4.298879 47 H 13.105071 11.246653 4.716161 11.429314 2.459447 48 H 10.351902 10.136445 6.332079 8.995983 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628036 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702252119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159666814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001278 -0.000001590 -0.000001290 2 9 0.000000850 -0.000001196 0.000001037 3 9 -0.000000687 0.000000893 0.000002672 4 8 -0.000000530 0.000000743 0.000000643 5 7 0.000000237 -0.000000327 0.000002503 6 7 0.000000147 -0.000000148 -0.000001416 7 7 -0.000000251 0.000000108 0.000002616 8 7 0.000000186 -0.000000680 0.000004169 9 7 -0.000000825 0.000001228 -0.000003387 10 6 -0.000000138 0.000000074 0.000000509 11 6 0.000000156 -0.000000320 -0.000000637 12 6 0.000000476 -0.000000777 0.000001217 13 6 -0.000000255 0.000000202 0.000001216 14 6 -0.000000393 0.000000612 -0.000001238 15 6 0.000000450 -0.000000719 -0.000001238 16 6 0.000000292 -0.000000335 0.000001198 17 6 -0.000000734 0.000001124 0.000001573 18 6 0.000000645 -0.000000567 -0.000001791 19 6 0.000000098 -0.000000171 0.000001844 20 6 -0.000000952 0.000001356 0.000001974 21 6 0.000000580 -0.000000957 0.000003144 22 6 0.000001111 -0.000001696 -0.000002004 23 6 -0.000000549 0.000000626 0.000002310 24 6 0.000000179 -0.000000290 -0.000002208 25 6 0.000000014 0.000000360 0.000003638 26 6 0.000000505 -0.000000773 -0.000002808 27 6 -0.000000371 0.000000529 -0.000001820 28 6 0.000000350 -0.000000343 -0.000003143 29 6 -0.000000684 0.000000973 -0.000002267 30 6 -0.000000345 0.000000466 -0.000002758 31 6 -0.000000483 0.000000924 -0.000003204 32 1 0.000000536 -0.000000725 -0.000000582 33 1 0.000000600 -0.000000832 0.000000878 34 1 0.000000976 -0.000001324 0.000001126 35 1 -0.000000739 0.000001068 -0.000001325 36 1 -0.000000586 0.000000840 -0.000000888 37 1 -0.000000211 0.000000354 -0.000002089 38 1 -0.000000614 0.000000829 0.000001259 39 1 -0.000001200 0.000001617 0.000001322 40 1 0.000000458 -0.000000683 0.000001988 41 1 -0.000001467 0.000002007 0.000002273 42 1 0.000001075 -0.000001518 0.000003048 43 1 0.000001520 -0.000002136 -0.000002216 44 1 -0.000000602 0.000000749 0.000004227 45 1 0.000001085 -0.000001404 -0.000003056 46 1 -0.000000651 0.000000924 -0.000001451 47 1 0.000000591 -0.000000722 -0.000003584 48 1 -0.000001128 0.000001629 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001464 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 0.000000039 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= 1.55D-11 DEPred=-6.97D-12 R=-2.22D+00 Trust test=-2.22D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.09764224D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 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-0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.885829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632797 2.627173 2 9 0 -3.562660 -1.018503 1.751304 3 9 0 -6.953588 -0.906300 -1.480997 4 8 0 -0.769908 0.275804 -1.203412 5 7 0 -2.139045 1.986198 0.764139 6 7 0 1.556392 -1.068328 0.257607 7 7 0 -1.855455 2.696745 -0.349172 8 7 0 -3.726666 3.486148 0.631578 9 7 0 8.613806 0.927558 -1.746037 10 6 0 -1.497874 -0.216074 -0.101653 11 6 0 -0.873041 -1.582429 0.305176 12 6 0 -1.382065 0.793757 1.068257 13 6 0 -2.971754 -0.418646 -0.466334 14 6 0 -0.802260 -2.536142 -0.888743 15 6 0 0.489374 -1.405803 0.914327 16 6 0 -3.934346 -0.803637 0.467651 17 6 0 -3.417770 -0.208015 -1.772168 18 6 0 2.655991 -0.964099 1.077920 19 6 0 -5.274482 -0.974176 0.158677 20 6 0 -4.752311 -0.367959 -2.134252 21 6 0 -3.261206 2.458872 1.325373 22 6 0 2.411948 -1.233492 2.402317 23 6 0 -5.660317 -0.748649 -1.156144 24 6 0 3.943143 -0.572106 0.491544 25 6 0 -2.836341 3.584685 -0.383256 26 6 0 5.139643 -0.644959 1.221763 27 6 0 3.983050 -0.109403 -0.833019 28 6 0 6.342572 -0.258800 0.652481 29 6 0 5.180593 0.277915 -1.414156 30 6 0 6.368002 0.206172 -0.671377 31 6 0 7.605747 0.603585 -1.263673 32 1 0 -1.530977 -2.008815 1.069283 33 1 0 -0.331590 1.063818 1.198884 34 1 0 -1.765735 0.383480 2.000963 35 1 0 -0.133829 -2.135151 -1.652077 36 1 0 -1.794018 -2.674798 -1.327218 37 1 0 -0.424414 -3.511149 -0.570259 38 1 0 -0.985534 1.225436 -1.277868 39 1 0 -2.686371 0.083505 -2.517739 40 1 0 -5.988707 -1.269870 0.918410 41 1 0 -5.088737 -0.202497 -3.152001 42 1 0 -3.687336 2.035992 2.224065 43 1 0 3.095248 -1.209127 3.239875 44 1 0 -2.900783 4.328129 -1.165667 45 1 0 5.137254 -1.017253 2.241189 46 1 0 3.057620 -0.056127 -1.396354 47 1 0 7.264182 -0.319492 1.222280 48 1 0 5.204272 0.637617 -2.437881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686017 0.000000 4 O 4.545603 4.266736 6.301771 0.000000 5 N 4.998336 3.468343 6.048720 2.944697 0.000000 6 N 2.562171 5.332758 8.687275 3.058257 4.821095 7 N 5.869752 4.596697 6.344598 2.787310 1.350838 8 N 7.094577 4.644628 5.845477 4.734545 2.188142 9 N 9.345222 12.817367 15.677278 9.421960 11.092588 10 C 3.815765 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395725 3.814251 12 C 3.593726 2.916476 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952748 4.110096 6.391087 2.829682 4.997056 15 C 1.749178 4.155661 7.834843 2.983021 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233270 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255240 9.944617 4.298677 5.638713 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394406 4.115340 2.358427 4.140099 4.557618 21 C 5.884015 3.516309 5.730077 4.167386 1.340765 22 C 1.712524 6.013815 10.143985 5.040185 5.810470 23 C 7.505983 3.595308 1.342733 4.996783 4.854507 24 C 3.975730 7.623867 11.078870 5.079831 6.603956 25 C 7.016551 5.125742 6.190776 3.986414 2.087559 26 C 4.702747 8.726398 12.394331 6.453842 7.753173 27 C 4.966851 8.027636 10.984761 4.782906 6.665021 28 C 6.077124 9.994908 13.481797 7.370042 8.774412 29 C 6.285556 9.388573 12.192013 5.954232 7.825618 30 C 6.759503 10.295012 13.392455 7.158050 8.809032 31 C 8.184048 11.681377 14.639031 8.382283 10.049110 32 H 2.797426 2.360848 6.092961 3.311170 4.052528 33 H 3.241514 3.883432 7.410397 2.565953 2.075255 34 H 3.293377 2.292778 6.379765 3.357273 2.058591 35 H 4.400753 4.958507 6.931699 2.533496 5.181169 36 H 4.822403 3.917742 5.456409 3.125729 5.120323 37 H 3.893464 4.631580 7.088357 3.855031 5.911126 38 H 5.145122 4.566478 6.340602 0.976647 2.465591 39 H 6.426992 4.495224 4.501521 2.331794 3.832823 40 H 6.972945 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369099 42 H 5.780831 3.093379 5.749172 4.832934 2.128630 43 H 2.449392 6.824948 11.106639 6.073488 6.613410 44 H 7.958225 6.126441 6.627512 4.578580 3.128744 45 H 4.435290 8.713695 12.651302 6.959298 8.009177 46 H 4.893372 7.393377 10.047599 3.846736 5.986998 47 H 6.780743 10.862274 14.484373 8.413381 9.692615 48 H 7.109460 9.856526 12.292798 6.111109 8.123787 6 7 8 9 10 6 N 0.000000 7 N 5.117094 0.000000 8 N 6.985257 2.255318 0.000000 9 N 7.602976 10.709187 12.825237 0.000000 10 C 3.191229 2.945106 4.383103 10.308150 0.000000 11 C 2.483688 4.438991 5.825821 10.025356 1.556551 12 C 3.571980 2.419622 3.596779 10.385355 1.549793 13 C 4.631445 3.311422 4.125860 11.733504 1.531781 14 C 3.005301 5.365022 6.865239 10.069482 2.546783 15 C 1.297573 4.891376 6.464219 8.861631 2.529194 16 C 5.501125 4.152308 4.297937 12.858988 2.570162 17 C 5.440810 3.592127 4.418173 12.085075 2.544934 18 C 1.375826 5.982602 7.793731 6.859203 4.382411 19 C 6.832238 5.042154 4.744877 14.146698 3.860733 20 C 6.783158 4.579377 4.853443 13.434365 3.840038 21 C 6.065518 2.199277 1.324123 12.361003 3.507289 22 C 2.314959 6.420918 7.943117 7.768013 4.753073 23 C 7.360827 5.196049 4.986829 14.384306 4.326838 24 C 2.448988 6.709391 8.678422 5.391740 5.484825 25 C 6.430968 1.323532 1.353617 11.833148 4.039377 26 C 3.734772 7.909881 9.799276 4.832232 6.781740 27 C 2.828016 6.495900 8.632078 4.832473 5.530534 28 C 4.870193 8.771898 10.743120 3.509821 7.876746 29 C 4.212125 7.516043 9.685920 3.509863 6.824119 30 C 5.063493 8.598373 10.693843 2.592089 7.897777 31 C 6.457885 9.733035 11.845875 1.163537 9.214013 32 H 3.327939 4.925403 5.933570 10.930002 2.141519 33 H 2.999420 2.717553 4.209046 9.418664 2.165580 34 H 4.022879 3.298845 3.917527 11.048570 2.202772 35 H 2.764390 5.292333 7.051423 9.268772 2.819094 36 H 4.039513 5.460204 6.747538 11.021579 2.763157 37 H 3.252127 6.374536 7.830163 10.137751 3.497060 38 H 3.752389 1.945248 4.033685 9.615365 1.929747 39 H 5.199067 3.496016 4.751673 11.357903 2.709197 40 H 7.576661 5.867246 5.274354 15.005378 4.724256 41 H 7.518831 5.168710 5.456813 13.820761 4.711592 42 H 6.403158 3.227062 2.154185 12.973374 3.908262 43 H 3.358842 7.255795 8.682588 7.738167 5.766171 44 H 7.142399 2.102567 2.149676 12.020253 4.873404 45 H 4.093871 8.330770 10.071770 5.636194 7.082069 46 H 2.452310 5.728281 7.917497 5.653417 4.738602 47 H 5.836970 9.733188 11.646055 3.491063 8.862117 48 H 4.845920 7.644767 9.863943 3.491079 7.148812 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395395 3.827707 4.486805 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851556 5.829180 20 C 4.740726 4.792098 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402074 5.991568 5.401067 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183373 6.522071 24 C 4.924542 5.527750 6.982613 5.318033 3.578032 25 C 5.570239 3.465703 4.006482 6.469740 6.135885 26 C 6.153970 6.680280 8.288284 6.583085 4.722118 27 C 5.200664 5.763246 6.971327 5.365758 4.115779 28 C 7.344228 7.807097 9.382642 7.655735 5.970268 29 C 6.562276 7.035406 8.236767 6.632458 5.501297 30 C 7.522330 7.964617 9.362878 7.679856 6.298507 31 C 8.895492 9.287348 10.656652 8.982930 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861021 4.219345 3.076984 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745978 3.881371 2.131164 3.614700 4.907390 40 H 5.161762 5.049966 3.426967 5.636353 6.479508 41 H 5.623911 5.704604 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711544 6.238401 5.568328 43 H 4.949659 5.364121 7.153276 5.830696 3.498204 44 H 6.419487 4.448450 4.798539 7.183224 6.978361 45 H 6.339654 6.867098 8.570007 6.883409 4.849156 46 H 4.546965 5.148535 6.111440 4.615930 3.709010 47 H 8.285559 8.718982 10.374760 8.627714 6.868255 48 H 7.027567 7.463057 8.476444 6.967855 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751685 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090423 6.840409 4.147321 4.709922 22 C 6.648545 7.243172 1.373374 8.011390 8.523861 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602937 4.080651 7.279574 5.198215 4.728670 26 C 9.106653 9.076555 2.508199 10.473420 10.449416 27 C 8.053500 7.460822 2.478564 9.350572 8.835530 28 C 10.293009 10.057126 3.777475 11.649529 11.440027 29 C 9.369795 8.619521 3.758545 10.646601 9.979893 30 C 10.414196 9.856198 4.267154 11.731566 11.230805 31 C 11.753786 11.065043 5.695680 13.054221 12.426721 32 H 2.755103 3.857034 4.315346 3.989173 4.830324 33 H 4.123341 4.468693 3.612855 5.446800 5.718614 34 H 2.909152 4.161202 4.713771 4.189099 5.155996 35 H 4.550835 3.809534 4.075211 5.572522 4.968484 36 H 3.362112 2.986565 5.339829 4.148930 3.837226 37 H 4.552747 4.616868 4.323523 5.521842 5.572828 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348059 4.591091 7.109993 3.980700 5.089998 43 H 7.567353 8.279022 2.219692 8.921959 9.548454 44 H 5.483703 4.605618 7.994942 5.958420 5.139996 45 H 9.245809 9.484215 2.740927 10.618048 10.833723 46 H 7.274673 6.488064 2.666037 8.525541 7.850907 47 H 11.234362 11.094289 4.655296 12.600713 12.476568 48 H 9.697096 8.688951 4.628184 10.915323 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711884 8.835111 0.000000 24 C 7.860327 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229721 8.000350 0.000000 26 C 8.956493 3.029917 11.059129 1.403617 9.169640 27 C 7.983354 3.768201 9.669932 1.403621 7.768699 28 C 10.003553 4.411548 12.148268 2.425143 10.004878 29 C 9.139232 4.951284 10.892462 2.426007 8.733196 30 C 10.088772 5.212542 12.075892 2.799651 9.809042 31 C 11.324130 6.617393 13.335237 4.228203 10.894921 32 H 4.797864 4.233765 4.857158 5.688928 5.924617 33 H 3.247280 3.775299 6.101355 4.631406 3.889952 34 H 2.645771 4.497634 5.139729 5.981870 4.132604 35 H 6.304819 4.871558 5.719301 4.864147 6.452132 36 H 5.961832 5.803184 4.322914 6.375283 6.415500 37 H 6.876188 4.697752 5.948895 5.370377 7.496882 38 H 3.671091 5.579693 5.075966 5.536590 3.129197 39 H 4.554373 7.206545 3.375023 7.309998 4.103264 40 H 4.637715 8.530785 2.164090 9.965477 5.932829 41 H 5.519930 9.390083 2.146725 9.746121 5.204035 42 H 1.080769 6.922612 4.803405 8.247910 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443428 44 H 3.135173 8.478635 5.778304 8.578926 1.081216 45 H 9.135441 2.738615 11.322613 2.164559 9.573075 46 H 7.325338 4.029017 8.748698 2.148149 7.001475 47 H 10.886402 5.076620 13.148527 3.409852 10.947188 48 H 9.441577 5.892847 11.027415 3.411071 8.806711 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076450 7.512774 8.386295 33 H 5.731913 4.911333 6.825856 6.150592 7.008421 34 H 7.024890 6.428290 8.244729 7.741165 8.563324 35 H 6.187821 4.660816 7.125690 5.841454 6.979784 36 H 7.661149 6.340348 8.715524 7.574383 8.680363 37 H 6.510385 5.573747 7.606902 6.818011 7.743747 38 H 6.874905 5.163963 7.722068 6.239991 7.448572 39 H 8.704081 6.881619 9.575452 7.946371 9.241525 40 H 11.150009 10.190688 12.375517 11.514763 12.545692 41 H 11.133073 9.363955 12.047907 10.426410 11.729338 42 H 9.279421 8.531313 10.408410 9.745134 10.622695 43 H 2.927560 4.311154 4.259441 5.312246 5.292626 44 H 9.750891 8.196920 10.477842 9.042931 10.156044 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323300 3.300969 0.000000 34 H 9.926276 2.578025 1.778471 0.000000 35 H 8.219037 3.061663 4.289579 4.727718 0.000000 36 H 9.955271 2.501187 4.743115 4.520028 1.775663 37 H 9.049604 2.483866 4.905997 4.855766 1.774300 38 H 8.613769 4.033237 2.566722 3.473950 3.486973 39 H 10.381274 4.310390 4.507693 4.621279 3.491028 40 H 13.895341 4.521079 6.125989 4.662508 6.452573 41 H 12.859450 5.808586 6.569946 6.159443 5.525942 42 H 11.905873 4.726930 3.641037 2.544233 6.711954 43 H 6.626649 5.172323 4.590767 5.263122 5.934278 44 H 11.147601 6.857713 4.779915 5.184220 7.047455 45 H 4.583081 6.842650 5.943526 7.047766 6.647671 46 H 4.597639 5.563054 4.413193 5.916059 3.817471 47 H 2.673705 8.957235 7.720742 9.090650 8.141813 48 H 2.673388 8.041603 6.637279 8.267340 6.066388 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133987 4.672330 2.394605 0.000000 40 H 4.961056 6.180682 6.006823 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195790 7.016102 4.496695 5.224830 4.234357 43 H 6.849193 5.674896 6.556667 8.261243 9.376093 44 H 7.091687 8.242645 3.647941 4.459922 6.724303 45 H 7.970164 6.712369 7.409585 9.223241 11.207165 46 H 5.513675 4.974351 4.243057 5.854095 9.416333 47 H 9.700433 8.515537 8.757589 10.637841 13.290396 48 H 7.821876 7.237567 6.324940 7.910478 11.840016 41 42 43 44 45 41 H 0.000000 42 H 5.989728 0.000000 43 H 10.432975 7.587233 0.000000 44 H 5.409181 4.166875 9.274826 0.000000 45 H 11.589702 9.337878 2.281223 10.236689 0.000000 46 H 8.334677 7.935919 4.777598 7.401181 4.298879 47 H 13.105061 11.246672 4.716159 11.429313 2.459446 48 H 10.351898 10.136562 6.332090 8.996128 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698496114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155910300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2445 932. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001245 -0.000001906 -0.000001557 2 9 0.000000806 -0.000001207 0.000000970 3 9 -0.000000693 0.000000866 0.000002701 4 8 -0.000000590 0.000000810 0.000000472 5 7 0.000000379 -0.000000787 0.000002220 6 7 0.000000225 -0.000000186 -0.000001416 7 7 -0.000000034 0.000000217 0.000002706 8 7 0.000000364 -0.000000312 0.000003965 9 7 -0.000000814 0.000001236 -0.000003417 10 6 0.000000042 -0.000000040 0.000000701 11 6 0.000000142 -0.000000076 -0.000000570 12 6 0.000000520 -0.000000638 0.000001155 13 6 -0.000000195 0.000000321 0.000001029 14 6 -0.000000364 0.000000445 -0.000001307 15 6 0.000000426 -0.000000491 -0.000000924 16 6 0.000000185 -0.000000413 0.000001528 17 6 -0.000000856 0.000001102 0.000001466 18 6 0.000000346 -0.000000834 -0.000001901 19 6 0.000000165 -0.000000180 0.000001922 20 6 -0.000001038 0.000001316 0.000002039 21 6 0.000000714 -0.000000868 0.000003170 22 6 0.000001196 -0.000001438 -0.000001824 23 6 -0.000000477 0.000000757 0.000002056 24 6 0.000000337 -0.000000311 -0.000002177 25 6 -0.000000537 0.000000122 0.000003875 26 6 0.000000720 -0.000000747 -0.000002811 27 6 -0.000000383 0.000000659 -0.000002067 28 6 0.000000261 -0.000000419 -0.000003080 29 6 -0.000000608 0.000000963 -0.000002137 30 6 -0.000000264 0.000000531 -0.000002920 31 6 -0.000000740 0.000000873 -0.000003050 32 1 0.000000545 -0.000000744 -0.000000575 33 1 0.000000530 -0.000000770 0.000000896 34 1 0.000000904 -0.000001391 0.000001087 35 1 -0.000000730 0.000001090 -0.000001314 36 1 -0.000000577 0.000000841 -0.000000889 37 1 -0.000000228 0.000000375 -0.000002080 38 1 -0.000000591 0.000000811 0.000001328 39 1 -0.000001143 0.000001609 0.000001370 40 1 0.000000442 -0.000000689 0.000002008 41 1 -0.000001474 0.000002001 0.000002279 42 1 0.000000982 -0.000001498 0.000003119 43 1 0.000001575 -0.000002083 -0.000002229 44 1 -0.000000552 0.000000681 0.000004244 45 1 0.000001048 -0.000001452 -0.000003030 46 1 -0.000000631 0.000000943 -0.000001433 47 1 0.000000577 -0.000000745 -0.000003587 48 1 -0.000001159 0.000001658 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001465 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 0.000000041 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= 3.00D-11 DEPred=-1.89D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.66197665D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 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2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 0.00000 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0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96783 0.00000 0.00000 0.00003 0.00003 -2.96781 D90 0.17579 0.00000 0.00000 0.00003 0.00003 0.17582 D91 0.18831 0.00000 0.00000 0.00003 0.00003 0.18834 D92 -2.95126 0.00000 0.00000 0.00003 0.00003 -2.95122 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.233839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632837 2.627168 2 9 0 -3.562653 -1.018486 1.751315 3 9 0 -6.953601 -0.906288 -1.480965 4 8 0 -0.769911 0.275775 -1.203433 5 7 0 -2.139021 1.986198 0.764111 6 7 0 1.556385 -1.068335 0.257608 7 7 0 -1.855435 2.696729 -0.349212 8 7 0 -3.726620 3.486172 0.631556 9 7 0 8.613786 0.927626 -1.746009 10 6 0 -1.497872 -0.216088 -0.101663 11 6 0 -0.873046 -1.582442 0.305175 12 6 0 -1.382050 0.793753 1.068236 13 6 0 -2.971757 -0.418653 -0.466333 14 6 0 -0.802269 -2.536165 -0.888736 15 6 0 0.489369 -1.405819 0.914326 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417780 -0.208031 -1.772167 18 6 0 2.655986 -0.964115 1.077920 19 6 0 -5.274484 -0.974160 0.158698 20 6 0 -4.752324 -0.367969 -2.134240 21 6 0 -3.261166 2.458897 1.325356 22 6 0 2.411946 -1.233524 2.402314 23 6 0 -5.660327 -0.748643 -1.156123 24 6 0 3.943135 -0.572108 0.491548 25 6 0 -2.836309 3.584683 -0.383293 26 6 0 5.139640 -0.644998 1.221755 27 6 0 3.983034 -0.109351 -0.832997 28 6 0 6.342567 -0.258821 0.652479 29 6 0 5.180574 0.277985 -1.414128 30 6 0 6.367988 0.206205 -0.671361 31 6 0 7.605730 0.603637 -1.263650 32 1 0 -1.530985 -2.008819 1.069285 33 1 0 -0.331571 1.063807 1.198856 34 1 0 -1.765719 0.383488 2.000946 35 1 0 -0.133833 -2.135185 -1.652071 36 1 0 -1.794028 -2.674817 -1.327213 37 1 0 -0.424432 -3.511173 -0.570243 38 1 0 -0.985530 1.225408 -1.277895 39 1 0 -2.686383 0.083476 -2.517744 40 1 0 -5.988707 -1.269842 0.918438 41 1 0 -5.088755 -0.202515 -3.151988 42 1 0 -3.687289 2.036035 2.224059 43 1 0 3.095248 -1.209165 3.239871 44 1 0 -2.900749 4.328118 -1.165712 45 1 0 5.137256 -1.017335 2.241164 46 1 0 3.057599 -0.056047 -1.396322 47 1 0 7.264182 -0.319542 1.222267 48 1 0 5.204247 0.637728 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545621 4.266737 6.301771 0.000000 5 N 4.998359 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332747 8.687275 3.058255 4.821072 7 N 5.869778 4.596698 6.344596 2.787306 1.350838 8 N 7.094598 4.644641 5.845499 4.734550 2.188142 9 N 9.345220 12.817344 15.677278 9.421947 11.092526 10 C 3.815778 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814250 12 C 3.593748 2.916477 6.358518 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110101 6.391097 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983027 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255228 9.944616 4.298682 5.638697 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140099 4.557620 21 C 5.884035 3.516323 5.730095 4.167390 1.340764 22 C 1.712524 6.013807 10.143984 5.040199 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623852 11.078869 5.079830 6.603926 25 C 7.016575 5.125748 6.190784 3.986415 2.087559 26 C 4.702747 8.726387 12.394331 6.453848 7.753162 27 C 4.966850 8.027613 10.984760 4.782889 6.664955 28 C 6.077123 9.994894 13.481798 7.370044 8.774388 29 C 6.285554 9.388550 12.192012 5.954214 7.825546 30 C 6.759501 10.294992 13.392455 7.158041 8.808982 31 C 8.184046 11.681355 14.639030 8.382272 10.049052 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241541 3.883432 7.410397 2.565956 2.075255 34 H 3.293396 2.292775 6.379761 3.357273 2.058590 35 H 4.400742 4.958513 6.931717 2.533495 5.181169 36 H 4.822395 3.917754 5.456421 3.125720 5.120324 37 H 3.893444 4.631582 7.088363 3.855030 5.911125 38 H 5.145144 4.566479 6.340602 0.976647 2.465589 39 H 6.427001 4.495223 4.501521 2.331793 3.832823 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762147 5.369100 42 H 5.780847 3.093400 5.749197 4.832940 2.128631 43 H 2.449393 6.824939 11.106637 6.073504 6.613418 44 H 7.958251 6.126446 6.627519 4.578579 3.128744 45 H 4.435289 8.713689 12.651301 6.959311 8.009189 46 H 4.893371 7.393351 10.047596 3.846706 5.986910 47 H 6.780742 10.862263 14.484373 8.413387 9.692603 48 H 7.109459 9.856499 12.292797 6.111083 8.123695 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709125 12.825155 0.000000 10 C 3.191220 2.945103 4.383110 10.308132 0.000000 11 C 2.483688 4.438988 5.825827 10.025357 1.556551 12 C 3.571958 2.419622 3.596779 10.385309 1.549793 13 C 4.631441 3.311419 4.125874 11.733493 1.531781 14 C 3.005309 5.365019 6.865250 10.069502 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297953 12.858973 2.570163 17 C 5.440811 3.592124 4.418190 12.085073 2.544934 18 C 1.375826 5.982591 7.793712 6.859202 4.382408 19 C 6.832234 5.042152 4.744897 14.146687 3.860733 20 C 6.783160 4.579374 4.853463 13.434366 3.840038 21 C 6.065496 2.199277 1.324123 12.360929 3.507297 22 C 2.314959 6.420929 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986850 14.384302 4.326838 24 C 2.448989 6.709365 8.678386 5.391739 5.484816 25 C 6.430948 1.323532 1.353616 11.833074 4.039380 26 C 3.734770 7.909877 9.799259 4.832231 6.781738 27 C 2.828019 6.495833 8.632002 4.832472 5.530512 28 C 4.870192 8.771881 10.743088 3.509821 7.876740 29 C 4.212128 7.515969 9.685834 3.509862 6.824097 30 C 5.063493 8.598324 10.693779 2.592089 7.897762 31 C 6.457886 9.732978 11.845800 1.163537 9.213996 32 H 3.327940 4.925402 5.933578 10.930004 2.141519 33 H 2.999392 2.717556 4.209043 9.418609 2.165580 34 H 4.022859 3.298845 3.917526 11.048525 2.202771 35 H 2.764395 5.292329 7.051434 9.268791 2.819096 36 H 4.039518 5.460198 6.747553 11.021596 2.763156 37 H 3.252142 6.374533 7.830173 10.137788 3.497060 38 H 3.752380 1.945243 4.033687 9.615336 1.929747 39 H 5.199070 3.496013 4.751687 11.357904 2.709196 40 H 7.576656 5.867245 5.274373 15.005364 4.724257 41 H 7.518835 5.168707 5.456834 13.820768 4.711593 42 H 6.403137 3.227062 2.154185 12.973299 3.908272 43 H 3.358843 7.255810 8.682590 7.738161 5.766177 44 H 7.142380 2.102566 2.149676 12.020176 4.873405 45 H 4.093866 8.330790 10.071779 5.636194 7.082074 46 H 2.452316 5.728186 7.917401 5.653416 4.738572 47 H 5.836968 9.733183 11.646035 3.491063 8.862115 48 H 4.845924 7.644668 9.863833 3.491078 7.148784 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404080 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851565 5.829178 20 C 4.740726 4.792098 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401064 22 C 3.912915 4.503778 6.154462 4.781115 2.437231 23 C 5.074314 5.062649 2.795194 5.183382 6.522070 24 C 4.924542 5.527724 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153967 6.680270 8.288283 6.583082 4.722116 27 C 5.200668 5.763194 6.971314 5.365786 4.115781 28 C 7.344226 7.807078 9.382639 7.655738 5.970267 29 C 6.562279 7.035351 8.236753 6.632487 5.501299 30 C 7.522331 7.964578 9.362870 7.679873 6.298507 31 C 8.895493 9.287304 10.656642 8.982948 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161763 5.049966 3.426967 5.636363 6.479505 41 H 5.623912 5.704604 3.426535 5.379795 7.007020 42 H 4.969452 2.862398 3.711562 6.238417 5.568325 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419487 4.448450 4.798543 7.183225 6.978360 45 H 6.339648 6.867107 8.570009 6.883392 4.849152 46 H 4.546971 5.148464 6.111423 4.615973 3.709014 47 H 8.285557 8.718972 10.374759 8.627710 6.868253 48 H 7.027572 7.462988 8.476426 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439895 4.090437 6.840388 4.147339 4.709939 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085562 25 C 4.602943 4.080657 7.279561 5.198221 4.728678 26 C 9.106647 9.076560 2.508199 10.473415 10.449421 27 C 8.053485 7.460819 2.478564 9.350561 8.835530 28 C 10.293002 10.057129 3.777475 11.649523 11.440031 29 C 9.369779 8.619517 3.758545 10.646590 9.979893 30 C 10.414183 9.856197 4.267153 11.731557 11.230807 31 C 11.753772 11.065042 5.695679 13.054211 12.426722 32 H 2.755099 3.857030 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612837 5.446799 5.718616 34 H 2.909148 4.161199 4.713755 4.189095 5.155993 35 H 4.550846 3.809547 4.075212 5.572536 4.968500 36 H 3.362124 2.986568 5.339830 4.148944 3.837233 37 H 4.552750 4.616871 4.323531 5.521847 5.572833 38 H 3.982394 2.866163 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348082 4.591110 7.109970 3.980726 5.090020 43 H 7.567349 8.279028 2.219691 8.921954 9.548458 44 H 5.483708 4.605623 7.994931 5.958426 5.140001 45 H 9.245806 9.484221 2.740926 10.618045 10.833727 46 H 7.274654 6.488057 2.666037 8.525528 7.850905 47 H 11.234356 11.094294 4.655296 12.600708 12.476573 48 H 9.697077 8.688945 4.628185 10.915309 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711902 8.835110 0.000000 24 C 7.860291 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229728 8.000320 0.000000 26 C 8.956474 3.029917 11.059128 1.403617 9.169631 27 C 7.983283 3.768198 9.669928 1.403621 7.768627 28 C 10.003521 4.411547 12.148268 2.425143 10.004854 29 C 9.139153 4.951281 10.892458 2.426007 8.733114 30 C 10.088712 5.212540 12.075889 2.799650 9.808985 31 C 11.324061 6.617390 13.335234 4.228202 10.894854 32 H 4.797872 4.233764 4.857154 5.688929 5.924620 33 H 3.247276 3.775305 6.101355 4.631373 3.889952 34 H 2.645771 4.497634 5.139725 5.981844 4.132603 35 H 6.304829 4.871552 5.719317 4.864153 6.452137 36 H 5.961848 5.803181 4.322926 6.375289 6.415503 37 H 6.876197 4.697746 5.948901 5.370395 7.496884 38 H 3.671093 5.579707 5.075966 5.536581 3.129197 39 H 4.554385 7.206554 3.375023 7.310002 4.103269 40 H 4.637732 8.530778 2.164090 9.965468 5.932835 41 H 5.519946 9.390089 2.146725 9.746127 5.204043 42 H 1.080769 6.922605 4.803430 8.247871 3.149725 43 H 7.584460 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478644 5.778310 8.578897 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573092 46 H 7.325248 4.029014 8.748692 2.148149 7.001378 47 H 10.886381 5.076620 13.148528 3.409852 10.947178 48 H 9.441477 5.892843 11.027410 3.411071 8.806602 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731901 4.911267 6.825833 6.150524 7.008373 34 H 7.024878 6.428241 8.244709 7.741114 8.563285 35 H 6.187815 4.660845 7.125689 5.841483 6.979799 36 H 7.661145 6.340371 8.715525 7.574408 8.680377 37 H 6.510385 5.573794 7.606912 6.818060 7.743778 38 H 6.874909 5.163927 7.722065 6.239953 7.448550 39 H 8.704089 6.881619 9.575459 7.946371 9.241528 40 H 11.150002 10.190676 12.375508 11.514749 12.545680 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279398 8.531244 10.408373 9.745057 10.622634 43 H 2.927561 4.311149 4.259440 5.312240 5.292621 44 H 9.750884 8.196847 10.477820 9.042847 10.155986 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323247 3.300971 0.000000 34 H 9.926233 2.578028 1.778472 0.000000 35 H 8.219054 3.061663 4.289573 4.727716 0.000000 36 H 9.955287 2.501189 4.743112 4.520030 1.775664 37 H 9.049639 2.483864 4.905994 4.855765 1.774300 38 H 8.613742 4.033237 2.566724 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621276 3.491039 40 H 13.895328 4.521075 6.125988 4.662505 6.452587 41 H 12.859457 5.808581 6.569948 6.159440 5.525958 42 H 11.905804 4.726943 3.641032 2.544233 6.711968 43 H 6.626643 5.172323 4.590776 5.263124 5.934271 44 H 11.147531 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943537 7.047771 6.647651 46 H 4.597639 5.563060 4.413105 5.915997 3.817520 47 H 2.673705 8.957233 7.720730 9.090638 8.141806 48 H 2.673387 8.041609 6.637196 8.267277 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133982 4.672331 2.394606 0.000000 40 H 4.961072 6.180687 6.006823 4.954207 0.000000 41 H 4.505254 6.274435 4.731558 2.501090 4.303193 42 H 6.195813 7.016116 4.496699 5.224845 4.234382 43 H 6.849190 5.674888 6.556684 8.261253 9.376085 44 H 7.091687 8.242646 3.647939 4.459926 6.724309 45 H 7.970148 6.712348 7.409601 9.223249 11.207159 46 H 5.513711 4.974418 4.243000 5.854091 9.416319 47 H 9.700429 8.515537 8.757593 10.637849 13.290389 48 H 7.821911 7.237632 6.324885 7.910475 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432982 7.587226 0.000000 44 H 5.409187 4.166874 9.274839 0.000000 45 H 11.589708 9.337878 2.281230 10.236709 0.000000 46 H 8.334680 7.935835 4.777592 7.401081 4.298879 47 H 13.105070 11.246646 4.716160 11.429305 2.459447 48 H 10.351903 10.136467 6.332082 8.996013 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700950039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158364797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001259 -0.000001585 -0.000001296 2 9 0.000000866 -0.000001214 0.000001107 3 9 -0.000000659 0.000000896 0.000002685 4 8 -0.000000541 0.000000714 0.000000623 5 7 0.000000269 -0.000000344 0.000002474 6 7 0.000000057 -0.000000150 -0.000001397 7 7 -0.000000281 0.000000166 0.000002606 8 7 0.000000158 -0.000000633 0.000004151 9 7 -0.000000846 0.000001212 -0.000003382 10 6 -0.000000087 0.000000087 0.000000533 11 6 0.000000192 -0.000000336 -0.000000653 12 6 0.000000527 -0.000000809 0.000001237 13 6 -0.000000186 0.000000227 0.000001193 14 6 -0.000000391 0.000000643 -0.000001236 15 6 0.000000498 -0.000000720 -0.000001269 16 6 0.000000259 -0.000000325 0.000001190 17 6 -0.000000782 0.000001125 0.000001516 18 6 0.000000644 -0.000000590 -0.000001845 19 6 0.000000030 -0.000000179 0.000001806 20 6 -0.000000956 0.000001352 0.000002001 21 6 0.000000541 -0.000000970 0.000003177 22 6 0.000001107 -0.000001686 -0.000001940 23 6 -0.000000543 0.000000628 0.000002298 24 6 0.000000209 -0.000000269 -0.000002209 25 6 0.000000060 0.000000319 0.000003630 26 6 0.000000494 -0.000000766 -0.000002794 27 6 -0.000000390 0.000000514 -0.000001813 28 6 0.000000343 -0.000000347 -0.000003107 29 6 -0.000000706 0.000000974 -0.000002285 30 6 -0.000000342 0.000000480 -0.000002766 31 6 -0.000000428 0.000000941 -0.000003225 32 1 0.000000534 -0.000000730 -0.000000572 33 1 0.000000578 -0.000000839 0.000000878 34 1 0.000000970 -0.000001315 0.000001115 35 1 -0.000000754 0.000001058 -0.000001308 36 1 -0.000000581 0.000000837 -0.000000890 37 1 -0.000000212 0.000000346 -0.000002091 38 1 -0.000000623 0.000000824 0.000001277 39 1 -0.000001189 0.000001624 0.000001328 40 1 0.000000469 -0.000000685 0.000001996 41 1 -0.000001461 0.000002008 0.000002278 42 1 0.000001064 -0.000001525 0.000003061 43 1 0.000001529 -0.000002133 -0.000002213 44 1 -0.000000612 0.000000757 0.000004223 45 1 0.000001090 -0.000001416 -0.000003067 46 1 -0.000000650 0.000000930 -0.000001453 47 1 0.000000603 -0.000000731 -0.000003581 48 1 -0.000001128 0.000001634 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 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= -5.05D-11 DEPred=-1.23D-11 R= 4.09D+00 Trust test= 4.09D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.12779123D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.788487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632788 2.627174 2 9 0 -3.562662 -1.018510 1.751301 3 9 0 -6.953584 -0.906304 -1.481006 4 8 0 -0.769908 0.275811 -1.203406 5 7 0 -2.139052 1.986198 0.764147 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855461 2.696749 -0.349162 8 7 0 -3.726678 3.486144 0.631585 9 7 0 8.613811 0.927540 -1.746046 10 6 0 -1.497874 -0.216071 -0.101650 11 6 0 -0.873039 -1.582425 0.305176 12 6 0 -1.382070 0.793757 1.068263 13 6 0 -2.971753 -0.418644 -0.466335 14 6 0 -0.802257 -2.536136 -0.888744 15 6 0 0.489376 -1.405798 0.914328 16 6 0 -3.934346 -0.803640 0.467648 17 6 0 -3.417767 -0.208010 -1.772169 18 6 0 2.655993 -0.964095 1.077921 19 6 0 -5.274481 -0.974181 0.158670 20 6 0 -4.752307 -0.367956 -2.134256 21 6 0 -3.261216 2.458867 1.325378 22 6 0 2.411949 -1.233484 2.402318 23 6 0 -5.660315 -0.748651 -1.156151 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836350 3.584686 -0.383247 26 6 0 5.139643 -0.644949 1.221765 27 6 0 3.983054 -0.109416 -0.833025 28 6 0 6.342573 -0.258794 0.652481 29 6 0 5.180598 0.277897 -1.414164 30 6 0 6.368006 0.206164 -0.671382 31 6 0 7.605751 0.603571 -1.263680 32 1 0 -1.530975 -2.008813 1.069283 33 1 0 -0.331596 1.063821 1.198892 34 1 0 -1.765741 0.383478 2.000967 35 1 0 -0.133828 -2.135143 -1.652078 36 1 0 -1.794016 -2.674794 -1.327218 37 1 0 -0.424408 -3.511143 -0.570262 38 1 0 -0.985535 1.225443 -1.277860 39 1 0 -2.686368 0.083514 -2.517737 40 1 0 -5.988707 -1.269879 0.918401 41 1 0 -5.088731 -0.202491 -3.152004 42 1 0 -3.687347 2.035984 2.224068 43 1 0 3.095249 -1.209118 3.239876 44 1 0 -2.900791 4.328132 -1.165656 45 1 0 5.137253 -1.017232 2.241195 46 1 0 3.057625 -0.056148 -1.396362 47 1 0 7.264183 -0.319480 1.222282 48 1 0 5.204278 0.637588 -2.437893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545598 4.266737 6.301771 0.000000 5 N 4.998332 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687275 3.058258 4.821101 7 N 5.869747 4.596698 6.344598 2.787310 1.350838 8 N 7.094573 4.644628 5.845474 4.734545 2.188142 9 N 9.345223 12.817373 15.677277 9.421963 11.092605 10 C 3.815763 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593722 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952750 4.110093 6.391084 2.829683 4.997056 15 C 1.749179 4.155662 7.834844 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255244 9.944618 4.298676 5.638718 19 C 6.554762 2.338538 2.347879 4.869180 4.354464 20 C 7.394406 4.115340 2.358427 4.140099 4.557617 21 C 5.884012 3.516309 5.730074 4.167386 1.340765 22 C 1.712524 6.013819 10.143987 5.040181 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078870 5.079831 6.603965 25 C 7.016546 5.125743 6.190774 3.986415 2.087559 26 C 4.702747 8.726401 12.394331 6.453840 7.753177 27 C 4.966852 8.027642 10.984761 4.782910 6.665039 28 C 6.077124 9.994912 13.481797 7.370041 8.774419 29 C 6.285556 9.388580 12.192013 5.954237 7.825637 30 C 6.759504 10.295018 13.392455 7.158052 8.809046 31 C 8.184049 11.681383 14.639030 8.382286 10.049125 32 H 2.797427 2.360848 6.092963 3.311170 4.052527 33 H 3.241507 3.883433 7.410397 2.565953 2.075255 34 H 3.293375 2.292778 6.379765 3.357273 2.058590 35 H 4.400755 4.958504 6.931695 2.533496 5.181169 36 H 4.822405 3.917738 5.456406 3.125732 5.120322 37 H 3.893468 4.631578 7.088356 3.855031 5.911126 38 H 5.145117 4.566479 6.340601 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331794 3.832822 40 H 6.972948 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369097 42 H 5.780829 3.093378 5.749168 4.832933 2.128630 43 H 2.449392 6.824952 11.106641 6.073483 6.613409 44 H 7.958220 6.126442 6.627511 4.578580 3.128744 45 H 4.435290 8.713698 12.651302 6.959295 8.009175 46 H 4.893373 7.393384 10.047599 3.846743 5.987021 47 H 6.780743 10.862278 14.484372 8.413379 9.692619 48 H 7.109461 9.856534 12.292797 6.111116 8.123811 6 7 8 9 10 6 N 0.000000 7 N 5.117100 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709204 12.825258 0.000000 10 C 3.191231 2.945106 4.383103 10.308155 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571986 2.419622 3.596779 10.385368 1.549793 13 C 4.631446 3.311422 4.125858 11.733507 1.531781 14 C 3.005299 5.365023 6.865238 10.069476 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501126 4.152308 4.297935 12.858991 2.570162 17 C 5.440810 3.592126 4.418170 12.085075 2.544934 18 C 1.375826 5.982605 7.793736 6.859203 4.382412 19 C 6.832240 5.042154 4.744875 14.146701 3.860733 20 C 6.783157 4.579376 4.853439 13.434363 3.840038 21 C 6.065524 2.199277 1.324123 12.361022 3.507289 22 C 2.314959 6.420916 7.943118 7.768014 4.753072 23 C 7.360827 5.196048 4.986826 14.384306 4.326838 24 C 2.448988 6.709399 8.678432 5.391740 5.484827 25 C 6.430973 1.323532 1.353617 11.833166 4.039377 26 C 3.734773 7.909883 9.799280 4.832232 6.781740 27 C 2.828015 6.495918 8.632097 4.832473 5.530539 28 C 4.870194 8.771904 10.743129 3.509821 7.876748 29 C 4.212124 7.516062 9.685942 3.509863 6.824125 30 C 5.063493 8.598386 10.693859 2.592089 7.897781 31 C 6.457885 9.733051 11.845893 1.163537 9.214017 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999428 2.717553 4.209046 9.418680 2.165580 34 H 4.022886 3.298845 3.917526 11.048583 2.202772 35 H 2.764388 5.292333 7.051422 9.268767 2.819093 36 H 4.039511 5.460205 6.747536 11.021573 2.763157 37 H 3.252122 6.374537 7.830162 10.137741 3.497060 38 H 3.752391 1.945248 4.033684 9.615373 1.929747 39 H 5.199067 3.496015 4.751670 11.357901 2.709197 40 H 7.576662 5.867246 5.274353 15.005381 4.724256 41 H 7.518830 5.168709 5.456809 13.820758 4.711592 42 H 6.403165 3.227062 2.154185 12.973393 3.908261 43 H 3.358842 7.255792 8.682588 7.738168 5.766170 44 H 7.142404 2.102567 2.149676 12.020272 4.873404 45 H 4.093872 8.330766 10.071768 5.636194 7.082068 46 H 2.452308 5.728305 7.917522 5.653417 4.738610 47 H 5.836971 9.733190 11.646060 3.491064 8.862118 48 H 4.845919 7.644793 9.863972 3.491080 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401068 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527758 6.982614 5.318030 3.578032 25 C 5.570239 3.465703 4.006482 6.469739 6.135885 26 C 6.153970 6.680283 8.288284 6.583086 4.722118 27 C 5.200664 5.763261 6.971330 5.365751 4.115779 28 C 7.344228 7.807103 9.382643 7.655734 5.970268 29 C 6.562275 7.035422 8.236770 6.632451 5.501297 30 C 7.522330 7.964628 9.362881 7.679852 6.298507 31 C 8.895492 9.287360 10.656655 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076986 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745978 3.881370 2.131164 3.614700 4.907389 40 H 5.161762 5.049966 3.426967 5.636350 6.479510 41 H 5.623911 5.704604 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711542 6.238399 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798539 7.183224 6.978361 45 H 6.339655 6.867097 8.570006 6.883412 4.849157 46 H 4.546963 5.148554 6.111445 4.615919 3.709009 47 H 8.285560 8.718985 10.374760 8.627714 6.868256 48 H 7.027566 7.463076 8.476448 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090420 6.840415 4.147320 4.709919 22 C 6.648546 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709733 1.467738 9.232394 9.085559 25 C 4.602937 4.080649 7.279578 5.198214 4.728668 26 C 9.106655 9.076554 2.508199 10.473421 10.449415 27 C 8.053504 7.460823 2.478564 9.350574 8.835530 28 C 10.293012 10.057125 3.777476 11.649531 11.440026 29 C 9.369799 8.619521 3.758545 10.646604 9.979892 30 C 10.414199 9.856197 4.267154 11.731569 11.230804 31 C 11.753790 11.065043 5.695680 13.054224 12.426720 32 H 2.755104 3.857036 4.315346 3.989175 4.830326 33 H 4.123341 4.468693 3.612861 5.446800 5.718614 34 H 2.909152 4.161202 4.713777 4.189100 5.155996 35 H 4.550832 3.809530 4.075211 5.572518 4.968480 36 H 3.362109 2.986566 5.339828 4.148926 3.837226 37 H 4.552745 4.616868 4.323521 5.521841 5.572828 38 H 3.982394 2.866161 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591088 7.109999 3.980698 5.089995 43 H 7.567355 8.279021 2.219692 8.921962 9.548454 44 H 5.483703 4.605617 7.994946 5.958420 5.139994 45 H 9.245810 9.484213 2.740927 10.618049 10.833722 46 H 7.274677 6.488066 2.666037 8.525544 7.850907 47 H 11.234364 11.094288 4.655296 12.600714 12.476567 48 H 9.697100 8.688952 4.628184 10.915326 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860337 2.536345 9.745383 0.000000 25 C 2.089828 7.649757 5.229720 8.000358 0.000000 26 C 8.956498 3.029917 11.059129 1.403617 9.169643 27 C 7.983373 3.768201 9.669933 1.403621 7.768717 28 C 10.003562 4.411548 12.148268 2.425144 10.004884 29 C 9.139253 4.951285 10.892463 2.426007 8.733218 30 C 10.088788 5.212543 12.075892 2.799651 9.809057 31 C 11.324148 6.617393 13.335238 4.228203 10.894938 32 H 4.797863 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775298 6.101354 4.631415 3.889952 34 H 2.645771 4.497637 5.139729 5.981879 4.132604 35 H 6.304818 4.871559 5.719297 4.864144 6.452132 36 H 5.961830 5.803184 4.322911 6.375280 6.415500 37 H 6.876187 4.697753 5.948894 5.370372 7.496882 38 H 3.671091 5.579689 5.075965 5.536593 3.129197 39 H 4.554371 7.206543 3.375023 7.309996 4.103261 40 H 4.637713 8.530788 2.164090 9.965480 5.932828 41 H 5.519927 9.390082 2.146725 9.746119 5.204032 42 H 1.080769 6.922615 4.803402 8.247920 3.149725 43 H 7.584462 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478633 5.778303 8.578934 1.081216 45 H 9.135440 2.738615 11.322613 2.164559 9.573071 46 H 7.325362 4.029018 8.748699 2.148149 7.001501 47 H 10.886407 5.076619 13.148527 3.409852 10.947191 48 H 9.441603 5.892848 11.027416 3.411071 8.806739 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731917 4.911352 6.825863 6.150611 7.008435 34 H 7.024895 6.428304 8.244736 7.741181 8.563336 35 H 6.187823 4.660809 7.125689 5.841445 6.979780 36 H 7.661150 6.340341 8.715523 7.574376 8.680359 37 H 6.510384 5.573735 7.606899 6.817998 7.743739 38 H 6.874904 5.163973 7.722069 6.240001 7.448578 39 H 8.704079 6.881618 9.575450 7.946370 9.241523 40 H 11.150011 10.190691 12.375519 11.514766 12.545695 41 H 11.133071 9.363954 12.047905 10.426408 11.729336 42 H 9.279427 8.531331 10.408419 9.745155 10.622711 43 H 2.927560 4.311155 4.259441 5.312248 5.292627 44 H 9.750893 8.196939 10.477848 9.042953 10.156059 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323314 3.300968 0.000000 34 H 9.926289 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289582 4.727719 0.000000 36 H 9.955266 2.501187 4.743116 4.520027 1.775663 37 H 9.049595 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486973 39 H 10.381273 4.310392 4.507692 4.621279 3.491026 40 H 13.895344 4.521080 6.125989 4.662509 6.452569 41 H 12.859447 5.808588 6.569946 6.159443 5.525938 42 H 11.905892 4.726928 3.641037 2.544233 6.711952 43 H 6.626650 5.172324 4.590765 5.263124 5.934279 44 H 11.147618 6.857713 4.779915 5.184220 7.047454 45 H 4.583081 6.842652 5.943524 7.047767 6.647676 46 H 4.597639 5.563053 4.413218 5.916077 3.817458 47 H 2.673705 8.957235 7.720746 9.090655 8.141814 48 H 2.673388 8.041602 6.637302 8.267358 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821909 0.000000 39 H 3.133990 4.672331 2.394604 0.000000 40 H 4.961051 6.180680 6.006823 4.954207 0.000000 41 H 4.505250 6.274431 4.731557 2.501089 4.303193 42 H 6.195786 7.016101 4.496695 5.224827 4.234354 43 H 6.849194 5.674897 6.556662 8.261240 9.376097 44 H 7.091687 8.242645 3.647941 4.459920 6.724303 45 H 7.970168 6.712374 7.409580 9.223238 11.207168 46 H 5.513665 4.974333 4.243072 5.854096 9.416337 47 H 9.700434 8.515537 8.757588 10.637838 13.290399 48 H 7.821867 7.237550 6.324954 7.910478 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432974 7.587236 0.000000 44 H 5.409178 4.166875 9.274823 0.000000 45 H 11.589700 9.337879 2.281220 10.236684 0.000000 46 H 8.334675 7.935942 4.777600 7.401206 4.298879 47 H 13.105058 11.246679 4.716159 11.429315 2.459445 48 H 10.351895 10.136587 6.332092 8.996157 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696721363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154135507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001240 -0.000001907 -0.000001569 2 9 0.000000801 -0.000001195 0.000000934 3 9 -0.000000702 0.000000863 0.000002700 4 8 -0.000000605 0.000000819 0.000000469 5 7 0.000000374 -0.000000786 0.000002240 6 7 0.000000269 -0.000000187 -0.000001424 7 7 -0.000000031 0.000000208 0.000002707 8 7 0.000000388 -0.000000312 0.000003977 9 7 -0.000000791 0.000001246 -0.000003423 10 6 0.000000050 -0.000000061 0.000000687 11 6 0.000000132 -0.000000064 -0.000000544 12 6 0.000000490 -0.000000625 0.000001151 13 6 -0.000000232 0.000000310 0.000001053 14 6 -0.000000361 0.000000438 -0.000001317 15 6 0.000000407 -0.000000494 -0.000000898 16 6 0.000000194 -0.000000424 0.000001529 17 6 -0.000000858 0.000001100 0.000001487 18 6 0.000000336 -0.000000817 -0.000001894 19 6 0.000000203 -0.000000175 0.000001944 20 6 -0.000001027 0.000001317 0.000002032 21 6 0.000000722 -0.000000863 0.000003157 22 6 0.000001213 -0.000001443 -0.000001841 23 6 -0.000000492 0.000000763 0.000002051 24 6 0.000000332 -0.000000318 -0.000002174 25 6 -0.000000564 0.000000115 0.000003869 26 6 0.000000722 -0.000000754 -0.000002817 27 6 -0.000000376 0.000000666 -0.000002060 28 6 0.000000270 -0.000000411 -0.000003102 29 6 -0.000000585 0.000000961 -0.000002130 30 6 -0.000000271 0.000000525 -0.000002914 31 6 -0.000000783 0.000000861 -0.000003037 32 1 0.000000542 -0.000000740 -0.000000586 33 1 0.000000537 -0.000000762 0.000000897 34 1 0.000000908 -0.000001398 0.000001089 35 1 -0.000000727 0.000001090 -0.000001317 36 1 -0.000000582 0.000000842 -0.000000892 37 1 -0.000000227 0.000000371 -0.000002075 38 1 -0.000000574 0.000000819 0.000001324 39 1 -0.000001140 0.000001603 0.000001365 40 1 0.000000437 -0.000000688 0.000002004 41 1 -0.000001476 0.000001999 0.000002277 42 1 0.000000990 -0.000001496 0.000003111 43 1 0.000001573 -0.000002084 -0.000002230 44 1 -0.000000545 0.000000677 0.000004245 45 1 0.000001042 -0.000001450 -0.000003028 46 1 -0.000000637 0.000000943 -0.000001429 47 1 0.000000570 -0.000000741 -0.000003595 48 1 -0.000001157 0.000001660 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001466 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 0.000000045 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= 9.64D-11 DEPred=-1.79D-11 R=-5.39D+00 Trust test=-5.39D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.50541133D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96784 0.00000 0.00000 0.00003 0.00003 -2.96781 D90 0.17578 0.00000 0.00000 0.00003 0.00003 0.17582 D91 0.18830 0.00000 0.00000 0.00004 0.00004 0.18833 D92 -2.95126 0.00000 0.00000 0.00004 0.00004 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.804235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632841 2.627166 2 9 0 -3.562652 -1.018486 1.751315 3 9 0 -6.953602 -0.906286 -1.480963 4 8 0 -0.769912 0.275773 -1.203434 5 7 0 -2.139019 1.986197 0.764111 6 7 0 1.556385 -1.068335 0.257607 7 7 0 -1.855434 2.696728 -0.349213 8 7 0 -3.726617 3.486174 0.631557 9 7 0 8.613785 0.927630 -1.746008 10 6 0 -1.497872 -0.216088 -0.101664 11 6 0 -0.873047 -1.582443 0.305174 12 6 0 -1.382048 0.793752 1.068235 13 6 0 -2.971757 -0.418653 -0.466333 14 6 0 -0.802270 -2.536166 -0.888737 15 6 0 0.489369 -1.405821 0.914325 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417780 -0.208031 -1.772167 18 6 0 2.655985 -0.964116 1.077920 19 6 0 -5.274484 -0.974159 0.158699 20 6 0 -4.752325 -0.367968 -2.134239 21 6 0 -3.261163 2.458898 1.325357 22 6 0 2.411945 -1.233527 2.402314 23 6 0 -5.660328 -0.748642 -1.156121 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836307 3.584684 -0.383293 26 6 0 5.139639 -0.644994 1.221756 27 6 0 3.983034 -0.109354 -0.832998 28 6 0 6.342565 -0.258816 0.652481 29 6 0 5.180573 0.277982 -1.414128 30 6 0 6.367988 0.206207 -0.671360 31 6 0 7.605729 0.603640 -1.263649 32 1 0 -1.530986 -2.008820 1.069284 33 1 0 -0.331570 1.063805 1.198855 34 1 0 -1.765718 0.383487 2.000945 35 1 0 -0.133833 -2.135186 -1.652072 36 1 0 -1.794028 -2.674818 -1.327214 37 1 0 -0.424433 -3.511174 -0.570244 38 1 0 -0.985530 1.225407 -1.277896 39 1 0 -2.686384 0.083475 -2.517745 40 1 0 -5.988707 -1.269841 0.918439 41 1 0 -5.088757 -0.202514 -3.151987 42 1 0 -3.687286 2.036037 2.224061 43 1 0 3.095247 -1.209168 3.239870 44 1 0 -2.900747 4.328119 -1.165712 45 1 0 5.137255 -1.017328 2.241167 46 1 0 3.057599 -0.056054 -1.396324 47 1 0 7.264180 -0.319534 1.222270 48 1 0 5.204247 0.637724 -2.437840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545623 4.266738 6.301770 0.000000 5 N 4.998360 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821071 7 N 5.869779 4.596698 6.344596 2.787306 1.350838 8 N 7.094599 4.644643 5.845501 4.734551 2.188142 9 N 9.345220 12.817342 15.677278 9.421946 11.092523 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593749 2.916477 6.358518 2.409044 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110102 6.391098 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751133 3.589230 18 C 2.536732 6.255227 9.944616 4.298683 5.638696 19 C 6.554757 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884035 3.516324 5.730096 4.167391 1.340764 22 C 1.712524 6.013806 10.143984 5.040200 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623851 11.078869 5.079830 6.603924 25 C 7.016576 5.125749 6.190784 3.986415 2.087559 26 C 4.702747 8.726385 12.394331 6.453848 7.753158 27 C 4.966850 8.027613 10.984760 4.782890 6.664955 28 C 6.077123 9.994892 13.481797 7.370043 8.774384 29 C 6.285554 9.388549 12.192013 5.954215 7.825545 30 C 6.759502 10.294991 13.392455 7.158041 8.808979 31 C 8.184046 11.681354 14.639030 8.382272 10.049049 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241542 3.883432 7.410397 2.565956 2.075255 34 H 3.293397 2.292775 6.379760 3.357273 2.058590 35 H 4.400742 4.958514 6.931718 2.533495 5.181169 36 H 4.822394 3.917755 5.456422 3.125720 5.120324 37 H 3.893443 4.631582 7.088364 3.855030 5.911125 38 H 5.145145 4.566479 6.340602 0.976647 2.465589 39 H 6.427001 4.495223 4.501521 2.331792 3.832823 40 H 6.972940 2.577324 2.611575 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369100 42 H 5.780847 3.093402 5.749199 4.832941 2.128631 43 H 2.449393 6.824939 11.106637 6.073505 6.613418 44 H 7.958252 6.126447 6.627519 4.578579 3.128744 45 H 4.435289 8.713687 12.651300 6.959311 8.009184 46 H 4.893371 7.393351 10.047597 3.846707 5.986911 47 H 6.780742 10.862261 14.484373 8.413386 9.692598 48 H 7.109459 9.856499 12.292798 6.111083 8.123695 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985234 2.255318 0.000000 9 N 7.602977 10.709122 12.825150 0.000000 10 C 3.191220 2.945103 4.383111 10.308131 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556550 12 C 3.571957 2.419622 3.596779 10.385306 1.549793 13 C 4.631441 3.311419 4.125876 11.733492 1.531781 14 C 3.005309 5.365019 6.865252 10.069503 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529195 16 C 5.501118 4.152307 4.297955 12.858972 2.570163 17 C 5.440811 3.592124 4.418192 12.085073 2.544934 18 C 1.375826 5.982590 7.793711 6.859202 4.382407 19 C 6.832234 5.042152 4.744899 14.146687 3.860733 20 C 6.783160 4.579374 4.853465 13.434366 3.840038 21 C 6.065494 2.199277 1.324123 12.360924 3.507297 22 C 2.314959 6.420929 7.943116 7.768010 4.753079 23 C 7.360826 5.196046 4.986853 14.384302 4.326838 24 C 2.448989 6.709364 8.678383 5.391739 5.484816 25 C 6.430947 1.323532 1.353616 11.833069 4.039380 26 C 3.734771 7.909873 9.799253 4.832231 6.781737 27 C 2.828019 6.495833 8.632002 4.832472 5.530512 28 C 4.870192 8.771877 10.743082 3.509821 7.876739 29 C 4.212127 7.515968 9.685833 3.509862 6.824097 30 C 5.063493 8.598322 10.693774 2.592089 7.897761 31 C 6.457886 9.732975 11.845795 1.163537 9.213995 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999390 2.717556 4.209042 9.418606 2.165580 34 H 4.022857 3.298845 3.917526 11.048522 2.202771 35 H 2.764396 5.292329 7.051436 9.268792 2.819096 36 H 4.039519 5.460198 6.747555 11.021597 2.763156 37 H 3.252143 6.374533 7.830174 10.137790 3.497060 38 H 3.752380 1.945243 4.033687 9.615334 1.929747 39 H 5.199070 3.496012 4.751689 11.357905 2.709196 40 H 7.576655 5.867245 5.274375 15.005363 4.724257 41 H 7.518835 5.168707 5.456836 13.820769 4.711593 42 H 6.403135 3.227062 2.154185 12.973294 3.908273 43 H 3.358843 7.255811 8.682590 7.738161 5.766178 44 H 7.142379 2.102566 2.149676 12.020171 4.873405 45 H 4.093866 8.330785 10.071772 5.636194 7.082073 46 H 2.452315 5.728188 7.917403 5.653416 4.738573 47 H 5.836969 9.733177 11.646028 3.491063 8.862113 48 H 4.845923 7.644668 9.863832 3.491078 7.148784 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404079 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792098 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402089 5.991580 5.401063 22 C 3.912916 4.503778 6.154462 4.781115 2.437231 23 C 5.074315 5.062649 2.795194 5.183383 6.522070 24 C 4.924542 5.527722 6.982608 5.318042 3.578032 25 C 5.570240 3.465703 4.006488 6.469744 6.135884 26 C 6.153968 6.680267 8.288282 6.583084 4.722116 27 C 5.200667 5.763193 6.971314 5.365785 4.115781 28 C 7.344226 7.807074 9.382638 7.655739 5.970267 29 C 6.562278 7.035350 8.236754 6.632487 5.501299 30 C 7.522331 7.964575 9.362869 7.679873 6.298507 31 C 8.895493 9.287301 10.656641 8.982949 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161763 5.049966 3.426967 5.636364 6.479504 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711564 6.238418 5.568324 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419487 4.448450 4.798543 7.183226 6.978360 45 H 6.339649 6.867103 8.570008 6.883394 4.849152 46 H 4.546970 5.148465 6.111424 4.615971 3.709013 47 H 8.285557 8.718968 10.374758 8.627712 6.868254 48 H 7.027571 7.462988 8.476427 6.967893 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090439 6.840386 4.147341 4.709941 22 C 6.648540 7.243178 1.373374 8.011384 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602944 4.080658 7.279560 5.198222 4.728678 26 C 9.106646 9.076560 2.508199 10.473414 10.449421 27 C 8.053485 7.460819 2.478564 9.350561 8.835531 28 C 10.293001 10.057129 3.777475 11.649523 11.440031 29 C 9.369779 8.619518 3.758545 10.646590 9.979894 30 C 10.414182 9.856197 4.267153 11.731556 11.230808 31 C 11.753771 11.065042 5.695679 13.054210 12.426723 32 H 2.755099 3.857029 4.315346 3.989169 4.830319 33 H 4.123340 4.468694 3.612835 5.446799 5.718616 34 H 2.909148 4.161199 4.713753 4.189095 5.155993 35 H 4.550847 3.809548 4.075212 5.572537 4.968502 36 H 3.362126 2.986568 5.339831 4.148946 3.837234 37 H 4.552751 4.616871 4.323532 5.521848 5.572833 38 H 3.982394 2.866163 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591112 7.109968 3.980729 5.090023 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483709 4.605624 7.994930 5.958426 5.140002 45 H 9.245805 9.484220 2.740926 10.618044 10.833727 46 H 7.274654 6.488058 2.666037 8.525528 7.850906 47 H 11.234355 11.094294 4.655296 12.600707 12.476573 48 H 9.697077 8.688946 4.628185 10.915310 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860288 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229729 8.000318 0.000000 26 C 8.956469 3.029917 11.059128 1.403617 9.169627 27 C 7.983282 3.768199 9.669928 1.403621 7.768626 28 C 10.003515 4.411547 12.148268 2.425143 10.004849 29 C 9.139151 4.951282 10.892459 2.426007 8.733113 30 C 10.088708 5.212540 12.075889 2.799650 9.808982 31 C 11.324057 6.617390 13.335234 4.228202 10.894850 32 H 4.797873 4.233764 4.857154 5.688929 5.924620 33 H 3.247275 3.775305 6.101355 4.631371 3.889952 34 H 2.645771 4.497633 5.139725 5.981842 4.132603 35 H 6.304830 4.871552 5.719319 4.864153 6.452137 36 H 5.961850 5.803181 4.322927 6.375290 6.415504 37 H 6.876198 4.697746 5.948902 5.370396 7.496885 38 H 3.671093 5.579708 5.075966 5.536581 3.129197 39 H 4.554386 7.206555 3.375023 7.310003 4.103270 40 H 4.637734 8.530777 2.164090 9.965467 5.932836 41 H 5.519948 9.390089 2.146725 9.746128 5.204044 42 H 1.080769 6.922603 4.803432 8.247868 3.149724 43 H 7.584459 1.081201 9.808003 2.945850 8.443439 44 H 3.135173 8.478644 5.778311 8.578895 1.081216 45 H 9.135440 2.738617 11.322612 2.164558 9.573087 46 H 7.325249 4.029015 8.748693 2.148149 7.001380 47 H 10.886374 5.076619 13.148527 3.409852 10.947172 48 H 9.441477 5.892844 11.027411 3.411071 8.806602 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731897 4.911266 6.825829 6.150522 7.008370 34 H 7.024874 6.428240 8.244705 7.741113 8.563283 35 H 6.187816 4.660845 7.125691 5.841483 6.979799 36 H 7.661147 6.340370 8.715527 7.574408 8.680377 37 H 6.510388 5.573794 7.606915 6.818060 7.743780 38 H 6.874908 5.163928 7.722063 6.239952 7.448549 39 H 8.704089 6.881619 9.575459 7.946371 9.241528 40 H 11.150001 10.190676 12.375507 11.514749 12.545680 41 H 11.133081 9.363961 12.047915 10.426417 11.729346 42 H 9.279393 8.531243 10.408368 9.745055 10.622629 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750880 8.196847 10.477815 9.042846 10.155983 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323244 3.300971 0.000000 34 H 9.926231 2.578028 1.778472 0.000000 35 H 8.219055 3.061663 4.289572 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049641 2.483864 4.905993 4.855765 1.774300 38 H 8.613741 4.033237 2.566724 3.473949 3.486974 39 H 10.381277 4.310385 4.507694 4.621276 3.491040 40 H 13.895327 4.521075 6.125988 4.662505 6.452588 41 H 12.859458 5.808580 6.569948 6.159440 5.525960 42 H 11.905799 4.726944 3.641031 2.544233 6.711969 43 H 6.626643 5.172323 4.590777 5.263124 5.934271 44 H 11.147527 6.857714 4.779915 5.184219 7.047459 45 H 4.583081 6.842646 5.943532 7.047767 6.647653 46 H 4.597639 5.563060 4.413106 5.915997 3.817518 47 H 2.673705 8.957233 7.720725 9.090634 8.141808 48 H 2.673387 8.041609 6.637195 8.267276 6.066429 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133982 4.672332 2.394606 0.000000 40 H 4.961073 6.180688 6.006823 4.954206 0.000000 41 H 4.505254 6.274436 4.731559 2.501090 4.303193 42 H 6.195815 7.016117 4.496699 5.224846 4.234385 43 H 6.849190 5.674888 6.556685 8.261254 9.376084 44 H 7.091687 8.242647 3.647939 4.459927 6.724309 45 H 7.970150 6.712352 7.409599 9.223249 11.207158 46 H 5.513709 4.974416 4.243002 5.854092 9.416319 47 H 9.700431 8.515541 8.757590 10.637849 13.290387 48 H 7.821910 7.237631 6.324886 7.910476 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432982 7.587225 0.000000 44 H 5.409188 4.166874 9.274840 0.000000 45 H 11.589709 9.337871 2.281229 10.236704 0.000000 46 H 8.334682 7.935836 4.777592 7.401084 4.298879 47 H 13.105070 11.246639 4.716159 11.429299 2.459447 48 H 10.351905 10.136466 6.332083 8.996013 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700809319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158224169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2509 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001275 -0.000001566 -0.000001260 2 9 0.000000877 -0.000001222 0.000001135 3 9 -0.000000652 0.000000902 0.000002685 4 8 -0.000000527 0.000000710 0.000000644 5 7 0.000000281 -0.000000323 0.000002476 6 7 0.000000034 -0.000000143 -0.000001400 7 7 -0.000000311 0.000000175 0.000002631 8 7 0.000000145 -0.000000633 0.000004159 9 7 -0.000000854 0.000001210 -0.000003378 10 6 -0.000000109 0.000000120 0.000000521 11 6 0.000000202 -0.000000377 -0.000000672 12 6 0.000000526 -0.000000824 0.000001241 13 6 -0.000000170 0.000000216 0.000001206 14 6 -0.000000396 0.000000674 -0.000001219 15 6 0.000000498 -0.000000728 -0.000001313 16 6 0.000000272 -0.000000304 0.000001154 17 6 -0.000000772 0.000001128 0.000001514 18 6 0.000000679 -0.000000587 -0.000001824 19 6 -0.000000006 -0.000000182 0.000001787 20 6 -0.000000949 0.000001357 0.000001997 21 6 0.000000523 -0.000000991 0.000003174 22 6 0.000001088 -0.000001690 -0.000001956 23 6 -0.000000550 0.000000607 0.000002320 24 6 0.000000187 -0.000000265 -0.000002218 25 6 0.000000108 0.000000324 0.000003583 26 6 0.000000475 -0.000000766 -0.000002790 27 6 -0.000000392 0.000000497 -0.000001784 28 6 0.000000356 -0.000000342 -0.000003115 29 6 -0.000000723 0.000000982 -0.000002301 30 6 -0.000000339 0.000000478 -0.000002747 31 6 -0.000000396 0.000000944 -0.000003241 32 1 0.000000534 -0.000000733 -0.000000566 33 1 0.000000580 -0.000000851 0.000000874 34 1 0.000000978 -0.000001306 0.000001118 35 1 -0.000000755 0.000001055 -0.000001309 36 1 -0.000000580 0.000000837 -0.000000889 37 1 -0.000000211 0.000000343 -0.000002093 38 1 -0.000000629 0.000000817 0.000001274 39 1 -0.000001199 0.000001625 0.000001326 40 1 0.000000472 -0.000000684 0.000001997 41 1 -0.000001459 0.000002009 0.000002281 42 1 0.000001066 -0.000001534 0.000003071 43 1 0.000001518 -0.000002137 -0.000002215 44 1 -0.000000621 0.000000765 0.000004224 45 1 0.000001098 -0.000001415 -0.000003073 46 1 -0.000000650 0.000000931 -0.000001456 47 1 0.000000605 -0.000000733 -0.000003580 48 1 -0.000001126 0.000001633 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001464 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 0.000000045 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= -9.32D-11 DEPred=-1.80D-11 R= 5.17D+00 Trust test= 5.17D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.05651383D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00001 0.00001 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00001 -0.00001 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3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.275550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632780 2.627176 2 9 0 -3.562664 -1.018514 1.751299 3 9 0 -6.953582 -0.906306 -1.481013 4 8 0 -0.769907 0.275816 -1.203402 5 7 0 -2.139057 1.986198 0.764151 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855465 2.696752 -0.349155 8 7 0 -3.726686 3.486141 0.631589 9 7 0 8.613814 0.927527 -1.746051 10 6 0 -1.497874 -0.216068 -0.101647 11 6 0 -0.873038 -1.582423 0.305177 12 6 0 -1.382073 0.793758 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536132 -0.888744 15 6 0 0.489377 -1.405795 0.914328 16 6 0 -3.934346 -0.803642 0.467645 17 6 0 -3.417765 -0.208006 -1.772169 18 6 0 2.655994 -0.964092 1.077921 19 6 0 -5.274481 -0.974185 0.158666 20 6 0 -4.752304 -0.367953 -2.134258 21 6 0 -3.261224 2.458863 1.325381 22 6 0 2.411949 -1.233478 2.402318 23 6 0 -5.660313 -0.748652 -1.156155 24 6 0 3.943147 -0.572106 0.491542 25 6 0 -2.836356 3.584687 -0.383241 26 6 0 5.139644 -0.644943 1.221767 27 6 0 3.983057 -0.109425 -0.833029 28 6 0 6.342574 -0.258791 0.652482 29 6 0 5.180601 0.277885 -1.414169 30 6 0 6.368008 0.206157 -0.671385 31 6 0 7.605754 0.603561 -1.263684 32 1 0 -1.530974 -2.008812 1.069283 33 1 0 -0.331600 1.063823 1.198898 34 1 0 -1.765745 0.383477 2.000969 35 1 0 -0.133827 -2.135137 -1.652078 36 1 0 -1.794014 -2.674791 -1.327218 37 1 0 -0.424405 -3.511139 -0.570264 38 1 0 -0.985536 1.225448 -1.277855 39 1 0 -2.686365 0.083520 -2.517736 40 1 0 -5.988707 -1.269886 0.918395 41 1 0 -5.088728 -0.202487 -3.152007 42 1 0 -3.687355 2.035978 2.224069 43 1 0 3.095249 -1.209110 3.239877 44 1 0 -2.900797 4.328134 -1.165648 45 1 0 5.137253 -1.017218 2.241199 46 1 0 3.057629 -0.056161 -1.396368 47 1 0 7.264183 -0.319472 1.222284 48 1 0 5.204283 0.637569 -2.437900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454902 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545595 4.266736 6.301771 0.000000 5 N 4.998328 3.468344 6.048718 2.944697 0.000000 6 N 2.562171 5.332763 8.687275 3.058258 4.821105 7 N 5.869743 4.596698 6.344598 2.787311 1.350838 8 N 7.094570 4.644628 5.845471 4.734545 2.188142 9 N 9.345223 12.817377 15.677277 9.421965 11.092617 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105374 6.373431 2.395725 3.814251 12 C 3.593719 2.916477 6.358518 2.409044 1.444792 13 C 4.998393 2.372113 4.137916 2.423565 2.826790 14 C 3.952752 4.110091 6.391083 2.829684 4.997056 15 C 1.749179 4.155664 7.834844 2.983018 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255247 9.944618 4.298675 5.638721 19 C 6.554763 2.338538 2.347879 4.869180 4.354464 20 C 7.394406 4.115340 2.358427 4.140099 4.557616 21 C 5.884009 3.516308 5.730072 4.167385 1.340765 22 C 1.712524 6.013821 10.143987 5.040179 5.810470 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623875 11.078870 5.079831 6.603971 25 C 7.016542 5.125743 6.190773 3.986414 2.087559 26 C 4.702747 8.726404 12.394331 6.453839 7.753180 27 C 4.966852 8.027646 10.984762 4.782913 6.665051 28 C 6.077124 9.994915 13.481797 7.370041 8.774424 29 C 6.285557 9.388585 12.192013 5.954240 7.825650 30 C 6.759504 10.295022 13.392455 7.158054 8.809056 31 C 8.184049 11.681388 14.639030 8.382288 10.049137 32 H 2.797427 2.360848 6.092964 3.311170 4.052527 33 H 3.241502 3.883433 7.410397 2.565953 2.075255 34 H 3.293373 2.292779 6.379765 3.357273 2.058590 35 H 4.400757 4.958502 6.931692 2.533496 5.181169 36 H 4.822406 3.917735 5.456403 3.125733 5.120322 37 H 3.893471 4.631577 7.088355 3.855031 5.911126 38 H 5.145113 4.566479 6.340601 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331794 3.832821 40 H 6.972950 2.577324 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369096 42 H 5.780827 3.093377 5.749165 4.832932 2.128630 43 H 2.449391 6.824954 11.106642 6.073480 6.613408 44 H 7.958216 6.126442 6.627510 4.578580 3.128744 45 H 4.435290 8.713699 12.651302 6.959293 8.009173 46 H 4.893373 7.393389 10.047599 3.846748 5.987037 47 H 6.780743 10.862281 14.484372 8.413378 9.692622 48 H 7.109461 9.856539 12.292797 6.111121 8.123828 6 7 8 9 10 6 N 0.000000 7 N 5.117103 0.000000 8 N 6.985266 2.255318 0.000000 9 N 7.602976 10.709215 12.825273 0.000000 10 C 3.191232 2.945106 4.383102 10.308158 0.000000 11 C 2.483687 4.438992 5.825820 10.025356 1.556551 12 C 3.571990 2.419622 3.596779 10.385377 1.549793 13 C 4.631447 3.311422 4.125857 11.733509 1.531781 14 C 3.005297 5.365024 6.865237 10.069472 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152309 4.297934 12.858994 2.570162 17 C 5.440810 3.592126 4.418168 12.085075 2.544934 18 C 1.375826 5.982607 7.793740 6.859203 4.382413 19 C 6.832240 5.042155 4.744874 14.146703 3.860733 20 C 6.783157 4.579376 4.853436 13.434363 3.840038 21 C 6.065529 2.199277 1.324123 12.361036 3.507288 22 C 2.314959 6.420914 7.943118 7.768014 4.753072 23 C 7.360827 5.196049 4.986824 14.384306 4.326838 24 C 2.448988 6.709404 8.678439 5.391740 5.484829 25 C 6.430976 1.323532 1.353617 11.833180 4.039377 26 C 3.734773 7.909884 9.799284 4.832232 6.781741 27 C 2.828015 6.495930 8.632111 4.832473 5.530543 28 C 4.870194 8.771908 10.743135 3.509821 7.876749 29 C 4.212124 7.516076 9.685958 3.509863 6.824129 30 C 5.063493 8.598396 10.693871 2.592089 7.897784 31 C 6.457885 9.733061 11.845907 1.163537 9.214021 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999434 2.717553 4.209046 9.418691 2.165580 34 H 4.022890 3.298845 3.917527 11.048593 2.202772 35 H 2.764387 5.292333 7.051420 9.268763 2.819093 36 H 4.039510 5.460206 6.747535 11.021570 2.763158 37 H 3.252119 6.374537 7.830161 10.137733 3.497060 38 H 3.752392 1.945249 4.033684 9.615378 1.929747 39 H 5.199066 3.496015 4.751667 11.357901 2.709197 40 H 7.576663 5.867247 5.274352 15.005383 4.724256 41 H 7.518829 5.168709 5.456806 13.820756 4.711592 42 H 6.403169 3.227062 2.154185 12.973408 3.908260 43 H 3.358842 7.255789 8.682588 7.738169 5.766169 44 H 7.142407 2.102567 2.149676 12.020286 4.873404 45 H 4.093873 8.330763 10.071767 5.636194 7.082068 46 H 2.452307 5.728322 7.917539 5.653417 4.738616 47 H 5.836971 9.733191 11.646064 3.491064 8.862118 48 H 4.845918 7.644811 9.863991 3.491080 7.148824 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486807 17 C 3.560902 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404103 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829182 20 C 4.740726 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402071 5.991565 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527763 6.982615 5.318028 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153970 6.680286 8.288285 6.583086 4.722118 27 C 5.200663 5.763271 6.971332 5.365745 4.115779 28 C 7.344228 7.807107 9.382644 7.655733 5.970268 29 C 6.562274 7.035432 8.236772 6.632445 5.501297 30 C 7.522330 7.964636 9.362882 7.679848 6.298507 31 C 8.895491 9.287369 10.656656 8.982921 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076988 35 H 2.163972 4.187699 3.522238 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907388 40 H 5.161762 5.049966 3.426967 5.636348 6.479511 41 H 5.623911 5.704603 3.426535 5.379786 7.007016 42 H 4.969442 2.862397 3.711540 6.238397 5.568331 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419487 4.448451 4.798538 7.183224 6.978361 45 H 6.339656 6.867097 8.570006 6.883415 4.849158 46 H 4.546963 5.148567 6.111448 4.615911 3.709009 47 H 8.285560 8.718988 10.374761 8.627714 6.868256 48 H 7.027565 7.463089 8.476451 6.967837 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439876 4.090418 6.840419 4.147318 4.709917 22 C 6.648548 7.243170 1.373374 8.011393 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709733 1.467738 9.232396 9.085558 25 C 4.602936 4.080647 7.279581 5.198214 4.728666 26 C 9.106656 9.076553 2.508200 10.473422 10.449415 27 C 8.053507 7.460823 2.478564 9.350576 8.835529 28 C 10.293013 10.057124 3.777476 11.649533 11.440025 29 C 9.369802 8.619522 3.758545 10.646606 9.979892 30 C 10.414202 9.856197 4.267154 11.731570 11.230804 31 C 11.753793 11.065043 5.695680 13.054226 12.426719 32 H 2.755105 3.857037 4.315346 3.989176 4.830328 33 H 4.123341 4.468692 3.612865 5.446800 5.718614 34 H 2.909152 4.161202 4.713782 4.189100 5.155996 35 H 4.550830 3.809528 4.075210 5.572515 4.968478 36 H 3.362106 2.986566 5.339827 4.148923 3.837225 37 H 4.552744 4.616868 4.323519 5.521840 5.572828 38 H 3.982394 2.866161 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651579 1.083857 3.414801 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348055 4.591086 7.110004 3.980695 5.089992 43 H 7.567356 8.279020 2.219692 8.921963 9.548453 44 H 5.483703 4.605616 7.994948 5.958420 5.139992 45 H 9.245811 9.484212 2.740928 10.618050 10.833721 46 H 7.274681 6.488067 2.666037 8.525546 7.850908 47 H 11.234365 11.094287 4.655296 12.600715 12.476566 48 H 9.697104 8.688953 4.628184 10.915328 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711879 8.835112 0.000000 24 C 7.860344 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229719 8.000364 0.000000 26 C 8.956502 3.029917 11.059129 1.403617 9.169645 27 C 7.983386 3.768202 9.669933 1.403621 7.768730 28 C 10.003568 4.411548 12.148269 2.425144 10.004889 29 C 9.139267 4.951285 10.892464 2.426007 8.733232 30 C 10.088799 5.212543 12.075892 2.799651 9.809068 31 C 11.324161 6.617394 13.335238 4.228204 10.894951 32 H 4.797862 4.233765 4.857162 5.688928 5.924617 33 H 3.247281 3.775298 6.101354 4.631422 3.889952 34 H 2.645771 4.497638 5.139729 5.981885 4.132604 35 H 6.304817 4.871560 5.719294 4.864143 6.452131 36 H 5.961828 5.803185 4.322909 6.375279 6.415500 37 H 6.876186 4.697753 5.948894 5.370368 7.496881 38 H 3.671091 5.579686 5.075965 5.536594 3.129197 39 H 4.554368 7.206541 3.375023 7.309995 4.103260 40 H 4.637712 8.530790 2.164090 9.965481 5.932828 41 H 5.519924 9.390081 2.146725 9.746118 5.204031 42 H 1.080769 6.922617 4.803399 8.247928 3.149725 43 H 7.584462 1.081201 9.808006 2.945853 8.443424 44 H 3.135173 8.478631 5.778303 8.578939 1.081216 45 H 9.135440 2.738614 11.322613 2.164559 9.573069 46 H 7.325378 4.029019 8.748700 2.148149 7.001518 47 H 10.886412 5.076619 13.148527 3.409852 10.947194 48 H 9.441621 5.892848 11.027417 3.411071 8.806759 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386294 33 H 5.731920 4.911365 6.825868 6.150624 7.008445 34 H 7.024898 6.428314 8.244742 7.741191 8.563344 35 H 6.187823 4.660803 7.125689 5.841440 6.979776 36 H 7.661150 6.340337 8.715522 7.574372 8.680356 37 H 6.510383 5.573726 7.606897 6.817988 7.743732 38 H 6.874904 5.163979 7.722070 6.240008 7.448582 39 H 8.704077 6.881618 9.575448 7.946370 9.241522 40 H 11.150013 10.190694 12.375521 11.514768 12.545697 41 H 11.133070 9.363953 12.047903 10.426406 11.729334 42 H 9.279433 8.531344 10.408427 9.745169 10.622723 43 H 2.927559 4.311156 4.259442 5.312249 5.292627 44 H 9.750894 8.196952 10.477852 9.042968 10.156069 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323325 3.300967 0.000000 34 H 9.926298 2.578023 1.778471 0.000000 35 H 8.219029 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520026 1.775663 37 H 9.049588 2.483867 4.905999 4.855766 1.774300 38 H 8.613780 4.033237 2.566722 3.473950 3.486973 39 H 10.381272 4.310393 4.507692 4.621279 3.491025 40 H 13.895346 4.521080 6.125989 4.662509 6.452566 41 H 12.859446 5.808589 6.569945 6.159443 5.525935 42 H 11.905905 4.726927 3.641038 2.544233 6.711951 43 H 6.626650 5.172324 4.590764 5.263125 5.934280 44 H 11.147631 6.857713 4.779915 5.184220 7.047454 45 H 4.583081 6.842652 5.943523 7.047768 6.647679 46 H 4.597639 5.563052 4.413234 5.916089 3.817449 47 H 2.673705 8.957235 7.720749 9.090659 8.141815 48 H 2.673388 8.041601 6.637318 8.267370 6.066369 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133991 4.672332 2.394604 0.000000 40 H 4.961047 6.180678 6.006823 4.954207 0.000000 41 H 4.505250 6.274431 4.731557 2.501089 4.303193 42 H 6.195783 7.016099 4.496695 5.224825 4.234352 43 H 6.849194 5.674898 6.556659 8.261238 9.376099 44 H 7.091688 8.242645 3.647941 4.459919 6.724303 45 H 7.970170 6.712377 7.409577 9.223236 11.207169 46 H 5.513659 4.974321 4.243082 5.854096 9.416339 47 H 9.700434 8.515536 8.757588 10.637837 13.290400 48 H 7.821860 7.237539 6.324964 7.910479 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587238 0.000000 44 H 5.409177 4.166875 9.274820 0.000000 45 H 11.589699 9.337880 2.281219 10.236681 0.000000 46 H 8.334675 7.935957 4.777601 7.401224 4.298879 47 H 13.105057 11.246685 4.716158 11.429317 2.459445 48 H 10.351894 10.136604 6.332093 8.996178 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695522616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152936722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1439 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001235 -0.000001918 -0.000001589 2 9 0.000000797 -0.000001188 0.000000909 3 9 -0.000000700 0.000000860 0.000002702 4 8 -0.000000616 0.000000825 0.000000465 5 7 0.000000396 -0.000000794 0.000002208 6 7 0.000000287 -0.000000187 -0.000001425 7 7 -0.000000028 0.000000203 0.000002702 8 7 0.000000396 -0.000000295 0.000003964 9 7 -0.000000776 0.000001253 -0.000003428 10 6 0.000000068 -0.000000073 0.000000681 11 6 0.000000127 -0.000000038 -0.000000523 12 6 0.000000475 -0.000000613 0.000001145 13 6 -0.000000241 0.000000314 0.000001059 14 6 -0.000000355 0.000000422 -0.000001328 15 6 0.000000397 -0.000000493 -0.000000877 16 6 0.000000190 -0.000000440 0.000001563 17 6 -0.000000872 0.000001098 0.000001480 18 6 0.000000324 -0.000000817 -0.000001894 19 6 0.000000225 -0.000000173 0.000001956 20 6 -0.000001029 0.000001313 0.000002035 21 6 0.000000721 -0.000000852 0.000003170 22 6 0.000001226 -0.000001439 -0.000001847 23 6 -0.000000495 0.000000777 0.000002029 24 6 0.000000337 -0.000000323 -0.000002168 25 6 -0.000000580 0.000000094 0.000003896 26 6 0.000000728 -0.000000756 -0.000002822 27 6 -0.000000370 0.000000676 -0.000002070 28 6 0.000000269 -0.000000411 -0.000003111 29 6 -0.000000569 0.000000959 -0.000002119 30 6 -0.000000267 0.000000527 -0.000002922 31 6 -0.000000825 0.000000851 -0.000003020 32 1 0.000000538 -0.000000739 -0.000000590 33 1 0.000000537 -0.000000756 0.000000898 34 1 0.000000904 -0.000001406 0.000001093 35 1 -0.000000726 0.000001091 -0.000001317 36 1 -0.000000585 0.000000842 -0.000000893 37 1 -0.000000228 0.000000372 -0.000002072 38 1 -0.000000569 0.000000818 0.000001328 39 1 -0.000001135 0.000001601 0.000001364 40 1 0.000000433 -0.000000688 0.000002003 41 1 -0.000001476 0.000001998 0.000002279 42 1 0.000000987 -0.000001496 0.000003118 43 1 0.000001576 -0.000002082 -0.000002228 44 1 -0.000000539 0.000000670 0.000004246 45 1 0.000001038 -0.000001452 -0.000003024 46 1 -0.000000639 0.000000945 -0.000001426 47 1 0.000000566 -0.000000741 -0.000003598 48 1 -0.000001157 0.000001662 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001466 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 0.000000051 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= 7.55D-11 DEPred=-2.28D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.80651346D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000309 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.605843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632846 2.627165 2 9 0 -3.562651 -1.018485 1.751316 3 9 0 -6.953604 -0.906284 -1.480959 4 8 0 -0.769912 0.275770 -1.203437 5 7 0 -2.139015 1.986197 0.764107 6 7 0 1.556384 -1.068336 0.257607 7 7 0 -1.855431 2.696726 -0.349217 8 7 0 -3.726610 3.486177 0.631556 9 7 0 8.613782 0.927639 -1.746004 10 6 0 -1.497872 -0.216090 -0.101666 11 6 0 -0.873047 -1.582445 0.305174 12 6 0 -1.382046 0.793751 1.068232 13 6 0 -2.971758 -0.418654 -0.466333 14 6 0 -0.802271 -2.536169 -0.888737 15 6 0 0.489368 -1.405824 0.914325 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417782 -0.208033 -1.772166 18 6 0 2.655984 -0.964118 1.077920 19 6 0 -5.274485 -0.974157 0.158702 20 6 0 -4.752327 -0.367969 -2.134238 21 6 0 -3.261157 2.458901 1.325356 22 6 0 2.411945 -1.233531 2.402313 23 6 0 -5.660329 -0.748640 -1.156119 24 6 0 3.943133 -0.572108 0.491548 25 6 0 -2.836302 3.584684 -0.383296 26 6 0 5.139638 -0.644995 1.221756 27 6 0 3.983032 -0.109351 -0.832996 28 6 0 6.342564 -0.258815 0.652481 29 6 0 5.180571 0.277988 -1.414126 30 6 0 6.367986 0.206212 -0.671358 31 6 0 7.605726 0.603647 -1.263646 32 1 0 -1.530987 -2.008821 1.069284 33 1 0 -0.331568 1.063803 1.198851 34 1 0 -1.765716 0.383487 2.000943 35 1 0 -0.133834 -2.135191 -1.652072 36 1 0 -1.794029 -2.674820 -1.327214 37 1 0 -0.424435 -3.511177 -0.570243 38 1 0 -0.985530 1.225404 -1.277899 39 1 0 -2.686386 0.083472 -2.517745 40 1 0 -5.988707 -1.269837 0.918443 41 1 0 -5.088759 -0.202515 -3.151986 42 1 0 -3.687279 2.036042 2.224061 43 1 0 3.095247 -1.209174 3.239869 44 1 0 -2.900742 4.328118 -1.165716 45 1 0 5.137254 -1.017333 2.241166 46 1 0 3.057597 -0.056049 -1.396322 47 1 0 7.264179 -0.319534 1.222270 48 1 0 5.204244 0.637732 -2.437836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545625 4.266738 6.301770 0.000000 5 N 4.998363 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332745 8.687276 3.058255 4.821068 7 N 5.869782 4.596698 6.344595 2.787306 1.350838 8 N 7.094601 4.644645 5.845504 4.734551 2.188142 9 N 9.345220 12.817339 15.677278 9.421945 11.092514 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593752 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110103 6.391099 2.829679 4.997057 15 C 1.749177 4.155653 7.834843 2.983029 4.293806 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233278 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255226 9.944616 4.298684 5.638693 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884037 3.516326 5.730099 4.167392 1.340764 22 C 1.712524 6.013804 10.143983 5.040202 5.810474 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623849 11.078869 5.079830 6.603919 25 C 7.016579 5.125750 6.190786 3.986416 2.087559 26 C 4.702747 8.726383 12.394331 6.453848 7.753155 27 C 4.966850 8.027610 10.984760 4.782889 6.664947 28 C 6.077122 9.994890 13.481797 7.370043 8.774379 29 C 6.285554 9.388546 12.192013 5.954213 7.825537 30 C 6.759501 10.294988 13.392455 7.158040 8.808971 31 C 8.184046 11.681351 14.639030 8.382270 10.049041 32 H 2.797422 2.360846 6.092955 3.311170 4.052530 33 H 3.241546 3.883432 7.410397 2.565957 2.075254 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400740 4.958515 6.931721 2.533495 5.181169 36 H 4.822394 3.917757 5.456424 3.125718 5.120324 37 H 3.893441 4.631582 7.088365 3.855030 5.911125 38 H 5.145148 4.566479 6.340602 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331792 3.832823 40 H 6.972939 2.577324 2.611575 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369100 42 H 5.780849 3.093404 5.749202 4.832942 2.128631 43 H 2.449393 6.824937 11.106636 6.073507 6.613418 44 H 7.958254 6.126447 6.627521 4.578579 3.128744 45 H 4.435289 8.713685 12.651300 6.959312 8.009182 46 H 4.893371 7.393348 10.047597 3.846705 5.986903 47 H 6.780742 10.862259 14.484373 8.413386 9.692593 48 H 7.109459 9.856496 12.292798 6.111081 8.123685 6 7 8 9 10 6 N 0.000000 7 N 5.117070 0.000000 8 N 6.985231 2.255318 0.000000 9 N 7.602977 10.709113 12.825139 0.000000 10 C 3.191219 2.945103 4.383112 10.308129 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556550 12 C 3.571954 2.419622 3.596780 10.385299 1.549793 13 C 4.631440 3.311419 4.125878 11.733490 1.531781 14 C 3.005310 5.365018 6.865253 10.069505 2.546784 15 C 1.297574 4.891374 6.464217 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858970 2.570163 17 C 5.440811 3.592124 4.418195 12.085072 2.544934 18 C 1.375826 5.982589 7.793708 6.859202 4.382407 19 C 6.832234 5.042152 4.744901 14.146685 3.860733 20 C 6.783160 4.579374 4.853468 13.434367 3.840038 21 C 6.065491 2.199277 1.324123 12.360914 3.507298 22 C 2.314959 6.420930 7.943116 7.768010 4.753079 23 C 7.360826 5.196046 4.986856 14.384302 4.326838 24 C 2.448989 6.709360 8.678378 5.391738 5.484814 25 C 6.430944 1.323532 1.353616 11.833059 4.039380 26 C 3.734771 7.909870 9.799249 4.832231 6.781736 27 C 2.828019 6.495826 8.631993 4.832472 5.530510 28 C 4.870192 8.771872 10.743075 3.509820 7.876738 29 C 4.212128 7.515960 9.685823 3.509862 6.824095 30 C 5.063493 8.598315 10.693765 2.592089 7.897759 31 C 6.457886 9.732967 11.845785 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999386 2.717556 4.209042 9.418599 2.165580 34 H 4.022854 3.298845 3.917526 11.048516 2.202771 35 H 2.764396 5.292329 7.051438 9.268794 2.819096 36 H 4.039519 5.460198 6.747558 11.021599 2.763156 37 H 3.252146 6.374533 7.830176 10.137795 3.497060 38 H 3.752379 1.945243 4.033688 9.615330 1.929747 39 H 5.199071 3.496012 4.751691 11.357905 2.709196 40 H 7.576655 5.867245 5.274378 15.005362 4.724257 41 H 7.518836 5.168707 5.456839 13.820770 4.711593 42 H 6.403132 3.227062 2.154185 12.973284 3.908274 43 H 3.358843 7.255812 8.682589 7.738161 5.766179 44 H 7.142376 2.102566 2.149676 12.020161 4.873405 45 H 4.093866 8.330784 10.071769 5.636194 7.082072 46 H 2.452315 5.728180 7.917394 5.653416 4.738570 47 H 5.836969 9.733174 11.646021 3.491063 8.862112 48 H 4.845923 7.644658 9.863821 3.491078 7.148781 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905667 3.060877 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486801 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404076 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829177 20 C 4.740727 4.792098 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402091 5.991581 5.401063 22 C 3.912916 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062649 2.795194 5.183385 6.522070 24 C 4.924542 5.527719 6.982607 5.318043 3.578032 25 C 5.570240 3.465703 4.006489 6.469744 6.135883 26 C 6.153968 6.680264 8.288282 6.583084 4.722116 27 C 5.200667 5.763187 6.971313 5.365788 4.115781 28 C 7.344226 7.807070 9.382637 7.655740 5.970267 29 C 6.562279 7.035344 8.236752 6.632490 5.501299 30 C 7.522331 7.964570 9.362868 7.679876 6.298507 31 C 8.895493 9.287295 10.656640 8.982952 7.708701 32 H 1.094781 2.806527 2.638668 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188005 2.618004 34 H 2.745429 1.088792 2.861018 4.219345 3.076975 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235431 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636365 6.479504 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711566 6.238421 5.568324 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419487 4.448450 4.798544 7.183226 6.978360 45 H 6.339648 6.867101 8.570008 6.883394 4.849152 46 H 4.546970 5.148458 6.111422 4.615975 3.709013 47 H 8.285557 8.718964 10.374758 8.627713 6.868254 48 H 7.027572 7.462981 8.476425 6.967897 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620469 6.751688 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439899 4.090441 6.840383 4.147343 4.709943 22 C 6.648540 7.243179 1.373374 8.011384 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880916 7.709736 1.467738 9.232384 9.085563 25 C 4.602945 4.080659 7.279557 5.198223 4.728680 26 C 9.106645 9.076560 2.508199 10.473413 10.449421 27 C 8.053483 7.460819 2.478564 9.350560 8.835531 28 C 10.292999 10.057129 3.777475 11.649521 11.440031 29 C 9.369777 8.619518 3.758545 10.646589 9.979894 30 C 10.414181 9.856197 4.267153 11.731555 11.230808 31 C 11.753769 11.065042 5.695679 13.054209 12.426723 32 H 2.755099 3.857029 4.315346 3.989169 4.830318 33 H 4.123340 4.468695 3.612832 5.446799 5.718616 34 H 2.909148 4.161199 4.713751 4.189095 5.155992 35 H 4.550849 3.809550 4.075212 5.572539 4.968504 36 H 3.362127 2.986569 5.339831 4.148948 3.837235 37 H 4.552751 4.616872 4.323533 5.521849 5.572834 38 H 3.982395 2.866163 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524352 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857381 3.404493 1.084607 42 H 3.348087 4.591114 7.109964 3.980732 5.090026 43 H 7.567348 8.279030 2.219691 8.921953 9.548459 44 H 5.483709 4.605625 7.994928 5.958427 5.140003 45 H 9.245804 9.484221 2.740926 10.618043 10.833727 46 H 7.274653 6.488058 2.666037 8.525527 7.850906 47 H 11.234354 11.094294 4.655296 12.600706 12.476574 48 H 9.697075 8.688945 4.628185 10.915309 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711906 8.835109 0.000000 24 C 7.860283 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229731 8.000313 0.000000 26 C 8.956464 3.029917 11.059128 1.403617 9.169623 27 C 7.983274 3.768199 9.669928 1.403621 7.768619 28 C 10.003509 4.411547 12.148267 2.425143 10.004844 29 C 9.139142 4.951281 10.892459 2.426007 8.733104 30 C 10.088700 5.212540 12.075889 2.799650 9.808974 31 C 11.324047 6.617389 13.335234 4.228202 10.894840 32 H 4.797874 4.233763 4.857153 5.688929 5.924621 33 H 3.247275 3.775305 6.101355 4.631366 3.889952 34 H 2.645771 4.497632 5.139724 5.981839 4.132603 35 H 6.304831 4.871551 5.719321 4.864154 6.452138 36 H 5.961852 5.803181 4.322929 6.375291 6.415505 37 H 6.876199 4.697746 5.948903 5.370399 7.496886 38 H 3.671094 5.579709 5.075966 5.536579 3.129197 39 H 4.554388 7.206556 3.375023 7.310004 4.103271 40 H 4.637736 8.530776 2.164090 9.965466 5.932837 41 H 5.519950 9.390090 2.146725 9.746129 5.204045 42 H 1.080769 6.922602 4.803435 8.247863 3.149724 43 H 7.584458 1.081201 9.808003 2.945850 8.443440 44 H 3.135173 8.478645 5.778312 8.578891 1.081216 45 H 9.135437 2.738617 11.322612 2.164558 9.573085 46 H 7.325241 4.029015 8.748692 2.148149 7.001372 47 H 10.886368 5.076619 13.148527 3.409852 10.947167 48 H 9.441466 5.892844 11.027411 3.411071 8.806591 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731894 4.911259 6.825824 6.150515 7.008364 34 H 7.024871 6.428235 8.244701 7.741107 8.563277 35 H 6.187816 4.660847 7.125691 5.841486 6.979801 36 H 7.661147 6.340372 8.715528 7.574410 8.680379 37 H 6.510389 5.573799 7.606917 6.818065 7.743784 38 H 6.874907 5.163924 7.722061 6.239948 7.448546 39 H 8.704090 6.881620 9.575460 7.946372 9.241529 40 H 11.149999 10.190674 12.375506 11.514748 12.545678 41 H 11.133082 9.363962 12.047916 10.426418 11.729347 42 H 9.279388 8.531235 10.408361 9.745046 10.622621 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750876 8.196839 10.477810 9.042836 10.155974 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323237 3.300972 0.000000 34 H 9.926225 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289571 4.727716 0.000000 36 H 9.955290 2.501189 4.743111 4.520031 1.775664 37 H 9.049645 2.483864 4.905993 4.855764 1.774300 38 H 8.613737 4.033237 2.566724 3.473949 3.486974 39 H 10.381277 4.310384 4.507694 4.621276 3.491042 40 H 13.895325 4.521075 6.125988 4.662504 6.452590 41 H 12.859459 5.808580 6.569948 6.159440 5.525963 42 H 11.905789 4.726946 3.641030 2.544233 6.711971 43 H 6.626642 5.172322 4.590777 5.263123 5.934270 44 H 11.147518 6.857715 4.779915 5.184219 7.047459 45 H 4.583081 6.842645 5.943531 7.047765 6.647652 46 H 4.597638 5.563060 4.413098 5.915991 3.817522 47 H 2.673705 8.957233 7.720721 9.090630 8.141808 48 H 2.673387 8.041609 6.637187 8.267270 6.066433 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133981 4.672332 2.394606 0.000000 40 H 4.961076 6.180689 6.006823 4.954206 0.000000 41 H 4.505255 6.274437 4.731559 2.501090 4.303193 42 H 6.195818 7.016119 4.496700 5.224848 4.234388 43 H 6.849189 5.674887 6.556687 8.261255 9.376082 44 H 7.091688 8.242647 3.647939 4.459928 6.724310 45 H 7.970150 6.712352 7.409600 9.223250 11.207157 46 H 5.513712 4.974422 4.242997 5.854092 9.416318 47 H 9.700432 8.515543 8.757589 10.637850 13.290386 48 H 7.821913 7.237637 6.324881 7.910476 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989755 0.000000 43 H 10.432983 7.587223 0.000000 44 H 5.409189 4.166874 9.274841 0.000000 45 H 11.589709 9.337868 2.281229 10.236702 0.000000 46 H 8.334683 7.935828 4.777592 7.401075 4.298879 47 H 13.105071 11.246633 4.716159 11.429294 2.459447 48 H 10.351906 10.136456 6.332083 8.996001 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701216801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158631742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001285 -0.000001546 -0.000001221 2 9 0.000000887 -0.000001229 0.000001159 3 9 -0.000000651 0.000000906 0.000002681 4 8 -0.000000505 0.000000708 0.000000668 5 7 0.000000266 -0.000000290 0.000002504 6 7 0.000000001 -0.000000147 -0.000001394 7 7 -0.000000325 0.000000186 0.000002643 8 7 0.000000138 -0.000000659 0.000004189 9 7 -0.000000864 0.000001205 -0.000003373 10 6 -0.000000141 0.000000143 0.000000505 11 6 0.000000213 -0.000000419 -0.000000692 12 6 0.000000533 -0.000000850 0.000001250 13 6 -0.000000168 0.000000203 0.000001225 14 6 -0.000000404 0.000000705 -0.000001202 15 6 0.000000511 -0.000000731 -0.000001366 16 6 0.000000284 -0.000000284 0.000001102 17 6 -0.000000755 0.000001131 0.000001521 18 6 0.000000720 -0.000000572 -0.000001818 19 6 -0.000000034 -0.000000183 0.000001767 20 6 -0.000000943 0.000001363 0.000001991 21 6 0.000000500 -0.000001003 0.000003166 22 6 0.000001069 -0.000001700 -0.000001967 23 6 -0.000000553 0.000000585 0.000002359 24 6 0.000000164 -0.000000261 -0.000002228 25 6 0.000000152 0.000000337 0.000003526 26 6 0.000000456 -0.000000765 -0.000002785 27 6 -0.000000393 0.000000478 -0.000001757 28 6 0.000000367 -0.000000332 -0.000003126 29 6 -0.000000737 0.000000987 -0.000002315 30 6 -0.000000342 0.000000472 -0.000002726 31 6 -0.000000359 0.000000950 -0.000003260 32 1 0.000000533 -0.000000733 -0.000000562 33 1 0.000000584 -0.000000859 0.000000871 34 1 0.000000987 -0.000001294 0.000001119 35 1 -0.000000758 0.000001051 -0.000001309 36 1 -0.000000579 0.000000837 -0.000000888 37 1 -0.000000209 0.000000340 -0.000002096 38 1 -0.000000634 0.000000814 0.000001266 39 1 -0.000001210 0.000001625 0.000001323 40 1 0.000000477 -0.000000684 0.000001997 41 1 -0.000001458 0.000002010 0.000002280 42 1 0.000001076 -0.000001538 0.000003065 43 1 0.000001511 -0.000002143 -0.000002212 44 1 -0.000000631 0.000000774 0.000004224 45 1 0.000001105 -0.000001413 -0.000003077 46 1 -0.000000651 0.000000930 -0.000001459 47 1 0.000000607 -0.000000734 -0.000003578 48 1 -0.000001124 0.000001630 -0.000001989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001465 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 0.000000054 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= -3.68D-11 DEPred=-2.61D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.67251793D-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= 1.94037784D-03 Quartic linear search produced a step of -0.19118. Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 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1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 0.00000 -0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 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D63 1.87914 -0.00000 -0.00001 -0.00000 -0.00001 1.87913 D64 -1.25137 -0.00000 -0.00001 0.00000 -0.00001 -1.25138 D65 -2.23766 -0.00000 -0.00001 -0.00000 -0.00001 -2.23767 D66 0.91501 -0.00000 -0.00001 0.00000 -0.00001 0.91501 D67 -0.15532 -0.00000 -0.00001 -0.00000 -0.00001 -0.15533 D68 2.99735 -0.00000 -0.00001 0.00000 -0.00000 2.99735 D69 -0.00737 0.00000 0.00000 -0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 0.00000 0.00000 0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 -0.00000 -0.00000 0.00000 0.00000 -3.12840 D74 0.01977 -0.00000 -0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 -0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 -0.00000 -0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 -0.00000 -0.00000 -0.00000 -0.00000 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D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 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 0.000010 0.000004 NO Predicted change in Energy=-8.721218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632829 2.627169 2 9 0 -3.562653 -1.018493 1.751312 3 9 0 -6.953599 -0.906290 -1.480969 4 8 0 -0.769911 0.275777 -1.203431 5 7 0 -2.139024 1.986197 0.764114 6 7 0 1.556386 -1.068333 0.257608 7 7 0 -1.855437 2.696731 -0.349206 8 7 0 -3.726624 3.486171 0.631561 9 7 0 8.613789 0.927612 -1.746015 10 6 0 -1.497872 -0.216087 -0.101663 11 6 0 -0.873045 -1.582441 0.305175 12 6 0 -1.382052 0.793752 1.068238 13 6 0 -2.971756 -0.418653 -0.466334 14 6 0 -0.802267 -2.536163 -0.888737 15 6 0 0.489370 -1.405817 0.914326 16 6 0 -3.934345 -0.803632 0.467660 17 6 0 -3.417779 -0.208028 -1.772167 18 6 0 2.655986 -0.964110 1.077921 19 6 0 -5.274484 -0.974165 0.158694 20 6 0 -4.752323 -0.367966 -2.134242 21 6 0 -3.261170 2.458893 1.325359 22 6 0 2.411945 -1.233516 2.402315 23 6 0 -5.660326 -0.748644 -1.156126 24 6 0 3.943135 -0.572105 0.491548 25 6 0 -2.836311 3.584686 -0.383285 26 6 0 5.139640 -0.644990 1.221756 27 6 0 3.983035 -0.109357 -0.832999 28 6 0 6.342567 -0.258817 0.652479 29 6 0 5.180576 0.277975 -1.414132 30 6 0 6.367990 0.206201 -0.671364 31 6 0 7.605732 0.603627 -1.263655 32 1 0 -1.530984 -2.008819 1.069284 33 1 0 -0.331574 1.063806 1.198861 34 1 0 -1.765723 0.383485 2.000947 35 1 0 -0.133830 -2.135184 -1.652071 36 1 0 -1.794025 -2.674814 -1.327216 37 1 0 -0.424431 -3.511172 -0.570245 38 1 0 -0.985531 1.225411 -1.277892 39 1 0 -2.686382 0.083482 -2.517744 40 1 0 -5.988706 -1.269850 0.918433 41 1 0 -5.088754 -0.202509 -3.151989 42 1 0 -3.687295 2.036029 2.224060 43 1 0 3.095246 -1.209155 3.239872 44 1 0 -2.900750 4.328124 -1.165702 45 1 0 5.137255 -1.017321 2.241169 46 1 0 3.057601 -0.056058 -1.396326 47 1 0 7.264181 -0.319534 1.222269 48 1 0 5.204250 0.637711 -2.437845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545618 4.266738 6.301770 0.000000 5 N 4.998354 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332747 8.687275 3.058255 4.821074 7 N 5.869772 4.596700 6.344597 2.787308 1.350838 8 N 7.094592 4.644645 5.845500 4.734551 2.188142 9 N 9.345221 12.817347 15.677278 9.421949 11.092536 10 C 3.815775 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593743 2.916478 6.358517 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110099 6.391097 2.829680 4.997057 15 C 1.749178 4.155654 7.834843 2.983027 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751132 3.589228 18 C 2.536732 6.255228 9.944616 4.298681 5.638697 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884029 3.516325 5.730094 4.167391 1.340764 22 C 1.712524 6.013806 10.143983 5.040197 5.810471 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623853 11.078869 5.079829 6.603928 25 C 7.016569 5.125752 6.190787 3.986417 2.087559 26 C 4.702747 8.726387 12.394331 6.453847 7.753162 27 C 4.966850 8.027615 10.984760 4.782891 6.664963 28 C 6.077123 9.994895 13.481797 7.370043 8.774391 29 C 6.285555 9.388552 12.192012 5.954217 7.825556 30 C 6.759502 10.294994 13.392455 7.158043 8.808988 31 C 8.184047 11.681358 14.639030 8.382274 10.049061 32 H 2.797424 2.360844 6.092957 3.311170 4.052529 33 H 3.241534 3.883432 7.410397 2.565957 2.075255 34 H 3.293392 2.292776 6.379759 3.357273 2.058590 35 H 4.400743 4.958512 6.931718 2.533497 5.181171 36 H 4.822397 3.917751 5.456421 3.125719 5.120323 37 H 3.893449 4.631577 7.088361 3.855031 5.911126 38 H 5.145140 4.566480 6.340602 0.976647 2.465590 39 H 6.427000 4.495224 4.501521 2.331792 3.832821 40 H 6.972939 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762146 5.369098 42 H 5.780842 3.093401 5.749194 4.832940 2.128630 43 H 2.449393 6.824939 11.106636 6.073501 6.613413 44 H 7.958245 6.126451 6.627523 4.578582 3.128744 45 H 4.435290 8.713689 12.651301 6.959310 8.009185 46 H 4.893371 7.393353 10.047596 3.846710 5.986921 47 H 6.780743 10.862264 14.484373 8.413386 9.692604 48 H 7.109459 9.856502 12.292797 6.111086 8.123708 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709135 12.825166 0.000000 10 C 3.191221 2.945104 4.383111 10.308135 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571960 2.419622 3.596779 10.385316 1.549793 13 C 4.631441 3.311421 4.125876 11.733494 1.531781 14 C 3.005308 5.365021 6.865252 10.069498 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152309 4.297955 12.858975 2.570162 17 C 5.440811 3.592124 4.418190 12.085073 2.544934 18 C 1.375826 5.982590 7.793712 6.859202 4.382407 19 C 6.832234 5.042154 4.744899 14.146689 3.860733 20 C 6.783160 4.579374 4.853462 13.434366 3.840038 21 C 6.065497 2.199277 1.324123 12.360940 3.507297 22 C 2.314959 6.420924 7.943113 7.768011 4.753077 23 C 7.360826 5.196047 4.986852 14.384303 4.326838 24 C 2.448988 6.709366 8.678388 5.391739 5.484816 25 C 6.430949 1.323532 1.353616 11.833084 4.039381 26 C 3.734771 7.909875 9.799258 4.832232 6.781737 27 C 2.828018 6.495841 8.632010 4.832472 5.530515 28 C 4.870192 8.771881 10.743089 3.509821 7.876740 29 C 4.212127 7.515978 9.685845 3.509862 6.824100 30 C 5.063493 8.598330 10.693786 2.592089 7.897764 31 C 6.457886 9.732986 11.845809 1.163537 9.213999 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999394 2.717556 4.209043 9.418619 2.165581 34 H 4.022861 3.298845 3.917526 11.048533 2.202771 35 H 2.764393 5.292333 7.051438 9.268785 2.819097 36 H 4.039517 5.460199 6.747554 11.021591 2.763155 37 H 3.252144 6.374535 7.830174 10.137784 3.497060 38 H 3.752381 1.945245 4.033688 9.615341 1.929747 39 H 5.199070 3.496011 4.751685 11.357905 2.709196 40 H 7.576655 5.867247 5.274376 15.005366 4.724257 41 H 7.518835 5.168707 5.456832 13.820768 4.711593 42 H 6.403138 3.227062 2.154185 12.973310 3.908271 43 H 3.358842 7.255804 8.682585 7.738163 5.766175 44 H 7.142381 2.102567 2.149676 12.020186 4.873407 45 H 4.093867 8.330784 10.071774 5.636194 7.082073 46 H 2.452315 5.728198 7.917412 5.653416 4.738576 47 H 5.836969 9.733182 11.646034 3.491064 8.862115 48 H 4.845923 7.644682 9.863847 3.491079 7.148787 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827713 4.486802 17 C 3.560903 3.635333 1.395886 3.611310 4.890578 18 C 3.665178 4.404080 5.861205 4.277688 2.217226 19 C 4.445685 4.370792 2.449858 4.851564 5.829178 20 C 4.740727 4.792097 2.440266 4.674965 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522070 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153968 6.680270 8.288282 6.583083 4.722116 27 C 5.200667 5.763200 6.971315 5.365782 4.115781 28 C 7.344226 7.807080 9.382639 7.655737 5.970267 29 C 6.562278 7.035359 8.236755 6.632482 5.501299 30 C 7.522331 7.964583 9.362870 7.679870 6.298507 31 C 8.895493 9.287310 10.656643 8.982945 7.708702 32 H 1.094781 2.806526 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076978 35 H 2.163972 4.187697 3.522254 1.090996 2.739844 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733405 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745979 3.881369 2.131164 3.614705 4.907394 40 H 5.161762 5.049966 3.426967 5.636361 6.479504 41 H 5.623913 5.704603 3.426535 5.379797 7.007020 42 H 4.969451 2.862398 3.711560 6.238416 5.568324 43 H 4.949660 5.364124 7.153277 5.830693 3.498204 44 H 6.419489 4.448451 4.798546 7.183229 6.978360 45 H 6.339649 6.867104 8.570008 6.883395 4.849152 46 H 4.546970 5.148473 6.111425 4.615967 3.709013 47 H 8.285557 8.718972 10.374759 8.627710 6.868254 48 H 7.027571 7.462998 8.476428 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439896 4.090436 6.840388 4.147340 4.709937 22 C 6.648540 7.243176 1.373374 8.011384 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080659 7.279560 5.198226 4.728679 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053486 7.460819 2.478564 9.350562 8.835530 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369781 8.619518 3.758545 10.646591 9.979893 30 C 10.414184 9.856197 4.267154 11.731558 11.230807 31 C 11.753774 11.065042 5.695680 13.054212 12.426722 32 H 2.755099 3.857031 4.315346 3.989169 4.830320 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909147 4.161198 4.713756 4.189094 5.155991 35 H 4.550846 3.809550 4.075210 5.572536 4.968503 36 H 3.362122 2.986568 5.339830 4.148943 3.837233 37 H 4.552748 4.616872 4.323534 5.521844 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348081 4.591107 7.109970 3.980725 5.090017 43 H 7.567348 8.279027 2.219691 8.921953 9.548457 44 H 5.483712 4.605626 7.994929 5.958431 5.140005 45 H 9.245806 9.484220 2.740926 10.618045 10.833726 46 H 7.274656 6.488058 2.666037 8.525529 7.850905 47 H 11.234357 11.094293 4.655296 12.600708 12.476573 48 H 9.697079 8.688946 4.628184 10.915311 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711901 8.835109 0.000000 24 C 7.860293 2.536344 9.745381 0.000000 25 C 2.089828 7.649760 5.229732 8.000321 0.000000 26 C 8.956474 3.029918 11.059128 1.403617 9.169629 27 C 7.983291 3.768199 9.669928 1.403621 7.768634 28 C 10.003523 4.411548 12.148268 2.425143 10.004854 29 C 9.139162 4.951282 10.892459 2.426007 8.733124 30 C 10.088719 5.212541 12.075889 2.799650 9.808991 31 C 11.324070 6.617391 13.335235 4.228203 10.894862 32 H 4.797872 4.233764 4.857154 5.688929 5.924621 33 H 3.247276 3.775300 6.101355 4.631376 3.889952 34 H 2.645770 4.497632 5.139723 5.981848 4.132603 35 H 6.304831 4.871552 5.719319 4.864150 6.452141 36 H 5.961847 5.803182 4.322925 6.375288 6.415505 37 H 6.876197 4.697750 5.948899 5.370396 7.496887 38 H 3.671094 5.579704 5.075965 5.536581 3.129199 39 H 4.554382 7.206553 3.375023 7.310002 4.103269 40 H 4.637733 8.530777 2.164090 9.965468 5.932840 41 H 5.519944 9.390088 2.146725 9.746126 5.204044 42 H 1.080769 6.922602 4.803427 8.247874 3.149725 43 H 7.584456 1.081201 9.808002 2.945851 8.443432 44 H 3.135173 8.478639 5.778315 8.578898 1.081216 45 H 9.135443 2.738618 11.322612 2.164558 9.573086 46 H 7.325259 4.029015 8.748692 2.148149 7.001390 47 H 10.886382 5.076620 13.148527 3.409852 10.947176 48 H 9.441491 5.892844 11.027411 3.411071 8.806616 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731901 4.911275 6.825835 6.150534 7.008380 34 H 7.024879 6.428248 8.244712 7.741122 8.563292 35 H 6.187814 4.660840 7.125687 5.841477 6.979794 36 H 7.661146 6.340366 8.715524 7.574402 8.680373 37 H 6.510388 5.573791 7.606913 6.818056 7.743776 38 H 6.874908 5.163931 7.722065 6.239958 7.448553 39 H 8.704088 6.881619 9.575458 7.946371 9.241528 40 H 11.150002 10.190677 12.375509 11.514751 12.545681 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279399 8.531252 10.408377 9.745067 10.622641 43 H 2.927562 4.311149 4.259441 5.312242 5.292622 44 H 9.750881 8.196855 10.477820 9.042857 10.155992 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323256 3.300970 0.000000 34 H 9.926241 2.578026 1.778472 0.000000 35 H 8.219049 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501190 4.743111 4.520029 1.775663 37 H 9.049636 2.483863 4.905995 4.855764 1.774300 38 H 8.613746 4.033237 2.566726 3.473949 3.486976 39 H 10.381277 4.310387 4.507694 4.621275 3.491044 40 H 13.895329 4.521075 6.125988 4.662504 6.452586 41 H 12.859457 5.808582 6.569947 6.159438 5.525962 42 H 11.905813 4.726942 3.641031 2.544232 6.711968 43 H 6.626645 5.172323 4.590771 5.263123 5.934270 44 H 11.147540 6.857716 4.779915 5.184219 7.047464 45 H 4.583082 6.842646 5.943534 7.047771 6.647651 46 H 4.597639 5.563059 4.413117 5.916005 3.817512 47 H 2.673705 8.957233 7.720731 9.090640 8.141804 48 H 2.673388 8.041608 6.637209 8.267287 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821910 0.000000 39 H 3.133984 4.672335 2.394604 0.000000 40 H 4.961070 6.180683 6.006824 4.954207 0.000000 41 H 4.505255 6.274437 4.731557 2.501089 4.303193 42 H 6.195811 7.016114 4.496699 5.224841 4.234382 43 H 6.849191 5.674892 6.556680 8.261252 9.376084 44 H 7.091690 8.242650 3.647942 4.459927 6.724314 45 H 7.970151 6.712354 7.409598 9.223249 11.207159 46 H 5.513704 4.974412 4.243007 5.854092 9.416320 47 H 9.700429 8.515540 8.757592 10.637849 13.290389 48 H 7.821903 7.237625 6.324893 7.910476 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989745 0.000000 43 H 10.432981 7.587223 0.000000 44 H 5.409189 4.166874 9.274832 0.000000 45 H 11.589708 9.337876 2.281230 10.236702 0.000000 46 H 8.334680 7.935846 4.777592 7.401093 4.298879 47 H 13.105069 11.246648 4.716160 11.429302 2.459446 48 H 10.351903 10.136480 6.332084 8.996028 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700265344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157680130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 -0.000000 -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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001264 -0.000001716 -0.000001376 2 9 0.000000852 -0.000001201 0.000001047 3 9 -0.000000654 0.000000885 0.000002695 4 8 -0.000000506 0.000000821 0.000000617 5 7 0.000000509 -0.000000479 0.000002330 6 7 0.000000141 -0.000000236 -0.000001388 7 7 -0.000000189 0.000000262 0.000002725 8 7 0.000000289 -0.000000390 0.000004123 9 7 -0.000000845 0.000001235 -0.000003380 10 6 -0.000000058 0.000000055 0.000000599 11 6 0.000000176 -0.000000269 -0.000000602 12 6 0.000000411 -0.000000791 0.000001205 13 6 -0.000000188 0.000000247 0.000001169 14 6 -0.000000391 0.000000624 -0.000001264 15 6 0.000000444 -0.000000547 -0.000001174 16 6 0.000000228 -0.000000380 0.000001332 17 6 -0.000000856 0.000001119 0.000001448 18 6 0.000000566 -0.000000634 -0.000001831 19 6 0.000000072 -0.000000173 0.000001848 20 6 -0.000000987 0.000001332 0.000002021 21 6 0.000000487 -0.000000956 0.000003123 22 6 0.000001169 -0.000001611 -0.000001977 23 6 -0.000000543 0.000000690 0.000002175 24 6 0.000000226 -0.000000337 -0.000002206 25 6 -0.000000200 0.000000070 0.000003625 26 6 0.000000507 -0.000000722 -0.000002801 27 6 -0.000000381 0.000000497 -0.000001874 28 6 0.000000337 -0.000000424 -0.000003038 29 6 -0.000000764 0.000000995 -0.000002272 30 6 -0.000000377 0.000000479 -0.000002764 31 6 -0.000000399 0.000000947 -0.000003242 32 1 0.000000547 -0.000000765 -0.000000572 33 1 0.000000549 -0.000000794 0.000000836 34 1 0.000000982 -0.000001347 0.000001141 35 1 -0.000000748 0.000001076 -0.000001329 36 1 -0.000000592 0.000000828 -0.000000889 37 1 -0.000000208 0.000000358 -0.000002083 38 1 -0.000000591 0.000000797 0.000001291 39 1 -0.000001182 0.000001594 0.000001335 40 1 0.000000458 -0.000000680 0.000002005 41 1 -0.000001461 0.000001999 0.000002289 42 1 0.000001034 -0.000001525 0.000003136 43 1 0.000001539 -0.000002123 -0.000002215 44 1 -0.000000596 0.000000719 0.000004248 45 1 0.000001081 -0.000001421 -0.000003056 46 1 -0.000000634 0.000000958 -0.000001437 47 1 0.000000605 -0.000000733 -0.000003595 48 1 -0.000001124 0.000001669 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000027 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= -2.68D-11 DEPred=-8.72D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.19120551D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 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-0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 -0.00000 -1.01161 D11 1.06836 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D102 0.02243 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.776291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632828 2.627168 2 9 0 -3.562655 -1.018488 1.751313 3 9 0 -6.953598 -0.906289 -1.480972 4 8 0 -0.769911 0.275782 -1.203428 5 7 0 -2.139026 1.986198 0.764120 6 7 0 1.556387 -1.068334 0.257607 7 7 0 -1.855440 2.696734 -0.349200 8 7 0 -3.726633 3.486164 0.631564 9 7 0 8.613792 0.927609 -1.746016 10 6 0 -1.497872 -0.216084 -0.101661 11 6 0 -0.873045 -1.582439 0.305174 12 6 0 -1.382052 0.793754 1.068241 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802267 -2.536158 -0.888740 15 6 0 0.489371 -1.405816 0.914325 16 6 0 -3.934345 -0.803629 0.467660 17 6 0 -3.417777 -0.208027 -1.772167 18 6 0 2.655987 -0.964111 1.077920 19 6 0 -5.274484 -0.974162 0.158693 20 6 0 -4.752321 -0.367966 -2.134243 21 6 0 -3.261176 2.458888 1.325362 22 6 0 2.411946 -1.233517 2.402314 23 6 0 -5.660325 -0.748643 -1.156127 24 6 0 3.943137 -0.572108 0.491546 25 6 0 -2.836318 3.584683 -0.383282 26 6 0 5.139640 -0.644983 1.221759 27 6 0 3.983039 -0.109369 -0.833004 28 6 0 6.342567 -0.258811 0.652481 29 6 0 5.180579 0.277962 -1.414137 30 6 0 6.367992 0.206197 -0.671365 31 6 0 7.605735 0.603624 -1.263656 32 1 0 -1.530983 -2.008819 1.069283 33 1 0 -0.331575 1.063809 1.198862 34 1 0 -1.765721 0.383485 2.000951 35 1 0 -0.133832 -2.135176 -1.652074 36 1 0 -1.794025 -2.674810 -1.327217 37 1 0 -0.424428 -3.511167 -0.570250 38 1 0 -0.985531 1.225416 -1.277888 39 1 0 -2.686380 0.083482 -2.517744 40 1 0 -5.988707 -1.269846 0.918432 41 1 0 -5.088751 -0.202511 -3.151991 42 1 0 -3.687301 2.036021 2.224062 43 1 0 3.095247 -1.209157 3.239871 44 1 0 -2.900760 4.328121 -1.165698 45 1 0 5.137254 -1.017305 2.241174 46 1 0 3.057606 -0.056076 -1.396333 47 1 0 7.264180 -0.319520 1.222274 48 1 0 5.204255 0.637692 -2.437852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545617 4.266737 6.301771 0.000000 5 N 4.998353 3.468343 6.048721 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821078 7 N 5.869771 4.596696 6.344596 2.787308 1.350838 8 N 7.094592 4.644634 5.845491 4.734549 2.188142 9 N 9.345221 12.817350 15.677279 9.421951 11.092542 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373431 2.395726 3.814251 12 C 3.593742 2.916476 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110102 6.391094 2.829680 4.997057 15 C 1.749178 4.155656 7.834843 2.983026 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330794 17 C 6.233274 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944617 4.298682 5.638701 19 C 6.554758 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557620 21 C 5.884029 3.516315 5.730088 4.167389 1.340765 22 C 1.712524 6.013809 10.143984 5.040196 5.810473 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623856 11.078869 5.079830 6.603933 25 C 7.016569 5.125743 6.190780 3.986415 2.087559 26 C 4.702747 8.726389 12.394331 6.453846 7.753162 27 C 4.966851 8.027620 10.984761 4.782895 6.664974 28 C 6.077123 9.994897 13.481797 7.370043 8.774392 29 C 6.285555 9.388556 12.192013 5.954220 7.825567 30 C 6.759502 10.294997 13.392455 7.158044 8.808994 31 C 8.184047 11.681361 14.639031 8.382276 10.049067 32 H 2.797424 2.360849 6.092957 3.311170 4.052529 33 H 3.241534 3.883432 7.410398 2.565955 2.075255 34 H 3.293389 2.292776 6.379763 3.357273 2.058590 35 H 4.400745 4.958514 6.931713 2.533495 5.181169 36 H 4.822398 3.917754 5.456418 3.125721 5.120323 37 H 3.893450 4.631583 7.088361 3.855030 5.911125 38 H 5.145139 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331793 3.832825 40 H 6.972941 2.577324 2.611576 5.841840 5.044371 41 H 8.347115 5.199728 2.601012 4.762147 5.369101 42 H 5.780841 3.093389 5.749188 4.832938 2.128630 43 H 2.449392 6.824941 11.106637 6.073500 6.613415 44 H 7.958244 6.126442 6.627515 4.578580 3.128744 45 H 4.435289 8.713689 12.651300 6.959307 8.009181 46 H 4.893371 7.393359 10.047598 3.846716 5.986938 47 H 6.780742 10.862265 14.484373 8.413384 9.692602 48 H 7.109459 9.856507 12.292798 6.111091 8.123722 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709142 12.825177 0.000000 10 C 3.191223 2.945104 4.383108 10.308137 0.000000 11 C 2.483688 4.438989 5.825825 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311420 4.125869 11.733496 1.531781 14 C 3.005307 5.365020 6.865247 10.069497 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152306 4.297945 12.858977 2.570162 17 C 5.440810 3.592126 4.418186 12.085074 2.544934 18 C 1.375826 5.982594 7.793717 6.859202 4.382408 19 C 6.832236 5.042152 4.744888 14.146690 3.860733 20 C 6.783159 4.579376 4.853457 13.434366 3.840038 21 C 6.065501 2.199277 1.324123 12.360948 3.507294 22 C 2.314959 6.420926 7.943117 7.768012 4.753077 23 C 7.360827 5.196047 4.986843 14.384304 4.326838 24 C 2.448988 6.709372 8.678395 5.391739 5.484818 25 C 6.430954 1.323532 1.353616 11.833094 4.039379 26 C 3.734771 7.909875 9.799260 4.832232 6.781737 27 C 2.828018 6.495854 8.632025 4.832473 5.530518 28 C 4.870193 8.771883 10.743094 3.509821 7.876741 29 C 4.212127 7.515991 9.685860 3.509862 6.824103 30 C 5.063493 8.598337 10.693795 2.592089 7.897766 31 C 6.457886 9.732994 11.845820 1.163537 9.214001 32 H 3.327940 4.925402 5.933575 10.930004 2.141519 33 H 2.999399 2.717555 4.209044 9.418622 2.165580 34 H 4.022863 3.298845 3.917527 11.048534 2.202772 35 H 2.764393 5.292331 7.051432 9.268786 2.819096 36 H 4.039517 5.460199 6.747548 11.021592 2.763156 37 H 3.252139 6.374535 7.830169 10.137780 3.497060 38 H 3.752383 1.945246 4.033687 9.615344 1.929747 39 H 5.199069 3.496016 4.751685 11.357905 2.709196 40 H 7.576657 5.867243 5.274364 15.005368 4.724257 41 H 7.518834 5.168710 5.456829 13.820767 4.711593 42 H 6.403142 3.227062 2.154185 12.973318 3.908268 43 H 3.358842 7.255806 8.682589 7.738163 5.766175 44 H 7.142386 2.102567 2.149676 12.020198 4.873404 45 H 4.093868 8.330780 10.071771 5.636195 7.082071 46 H 2.452313 5.728217 7.917432 5.653417 4.738582 47 H 5.836969 9.733180 11.646036 3.491064 8.862114 48 H 4.845922 7.644698 9.863867 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402083 5.991575 5.401064 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527730 6.982609 5.318040 3.578032 25 C 5.570239 3.465703 4.006485 6.469742 6.135884 26 C 6.153968 6.680269 8.288282 6.583085 4.722116 27 C 5.200666 5.763208 6.971318 5.365777 4.115781 28 C 7.344227 7.807080 9.382639 7.655738 5.970267 29 C 6.562277 7.035366 8.236757 6.632478 5.501298 30 C 7.522331 7.964587 9.362872 7.679869 6.298507 31 C 8.895493 9.287314 10.656645 8.982944 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861020 4.219345 3.076978 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881371 2.131164 3.614699 4.907392 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969449 2.862397 3.711555 6.238411 5.568324 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978361 45 H 6.339650 6.867100 8.570008 6.883399 4.849153 46 H 4.546968 5.148485 6.111429 4.615959 3.709012 47 H 8.285558 8.718970 10.374759 8.627713 6.868254 48 H 7.027570 7.463008 8.476432 6.967882 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439888 4.090434 6.840393 4.147331 4.709935 22 C 6.648541 7.243176 1.373374 8.011386 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085561 25 C 4.602939 4.080656 7.279565 5.198217 4.728676 26 C 9.106648 9.076558 2.508199 10.473416 10.449419 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293003 10.057128 3.777475 11.649525 11.440030 29 C 9.369783 8.619519 3.758545 10.646593 9.979894 30 C 10.414186 9.856197 4.267154 11.731560 11.230807 31 C 11.753776 11.065043 5.695680 13.054214 12.426723 32 H 2.755101 3.857030 4.315346 3.989171 4.830320 33 H 4.123340 4.468694 3.612840 5.446800 5.718616 34 H 2.909150 4.161201 4.713757 4.189097 5.155995 35 H 4.550845 3.809544 4.075211 5.572534 4.968496 36 H 3.362123 2.986565 5.339830 4.148942 3.837230 37 H 4.552750 4.616868 4.323530 5.521846 5.572830 38 H 3.982394 2.866163 4.858448 5.029615 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348072 4.591104 7.109974 3.980716 5.090014 43 H 7.567350 8.279026 2.219691 8.921955 9.548457 44 H 5.483704 4.605622 7.994935 5.958421 5.140000 45 H 9.245806 9.484218 2.740926 10.618045 10.833725 46 H 7.274660 6.488060 2.666037 8.525532 7.850906 47 H 11.234357 11.094292 4.655296 12.600709 12.476572 48 H 9.697082 8.688948 4.628185 10.915314 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860300 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229725 8.000328 0.000000 26 C 8.956476 3.029917 11.059128 1.403617 9.169631 27 C 7.983304 3.768199 9.669929 1.403621 7.768649 28 C 10.003526 4.411547 12.148268 2.425143 10.004858 29 C 9.139175 4.951282 10.892460 2.426007 8.733139 30 C 10.088727 5.212541 12.075890 2.799651 9.809000 31 C 11.324079 6.617391 13.335236 4.228203 10.894872 32 H 4.797869 4.233764 4.857155 5.688929 5.924619 33 H 3.247277 3.775303 6.101355 4.631380 3.889952 34 H 2.645771 4.497631 5.139727 5.981849 4.132603 35 H 6.304826 4.871554 5.719315 4.864151 6.452136 36 H 5.961842 5.803182 4.322923 6.375287 6.415501 37 H 6.876194 4.697749 5.948899 5.370392 7.496883 38 H 3.671093 5.579703 5.075966 5.536583 3.129198 39 H 4.554383 7.206551 3.375023 7.310001 4.103270 40 H 4.637723 8.530779 2.164090 9.965470 5.932830 41 H 5.519942 9.390087 2.146725 9.746126 5.204041 42 H 1.080769 6.922605 4.803421 8.247880 3.149725 43 H 7.584459 1.081201 9.808003 2.945851 8.443436 44 H 3.135173 8.478642 5.778307 8.578906 1.081216 45 H 9.135440 2.738616 11.322612 2.164558 9.573083 46 H 7.325276 4.029016 8.748694 2.148149 7.001410 47 H 10.886382 5.076619 13.148527 3.409852 10.947177 48 H 9.441507 5.892845 11.027412 3.411071 8.806636 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731901 4.911285 6.825835 6.150542 7.008384 34 H 7.024876 6.428253 8.244710 7.741127 8.563293 35 H 6.187818 4.660836 7.125690 5.841474 6.979794 36 H 7.661148 6.340363 8.715526 7.574400 8.680373 37 H 6.510388 5.573781 7.606913 6.818046 7.743771 38 H 6.874907 5.163938 7.722064 6.239964 7.448556 39 H 8.704086 6.881619 9.575457 7.946371 9.241527 40 H 11.150003 10.190679 12.375510 11.514753 12.545683 41 H 11.133079 9.363960 12.047913 10.426415 11.729344 42 H 9.279400 8.531264 10.408380 9.745078 10.622649 43 H 2.927561 4.311150 4.259440 5.312243 5.292623 44 H 9.750884 8.196871 10.477825 9.042873 10.156002 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323259 3.300972 0.000000 34 H 9.926242 2.578027 1.778471 0.000000 35 H 8.219050 3.061663 4.289574 4.727717 0.000000 36 H 9.955283 2.501189 4.743112 4.520030 1.775663 37 H 9.049632 2.483864 4.905995 4.855765 1.774300 38 H 8.613749 4.033237 2.566723 3.473950 3.486973 39 H 10.381277 4.310385 4.507694 4.621278 3.491036 40 H 13.895332 4.521077 6.125988 4.662507 6.452585 41 H 12.859456 5.808581 6.569948 6.159443 5.525954 42 H 11.905821 4.726938 3.641034 2.544233 6.711963 43 H 6.626645 5.172323 4.590774 5.263121 5.934272 44 H 11.147551 6.857713 4.779915 5.184219 7.047458 45 H 4.583082 6.842647 5.943529 7.047764 6.647658 46 H 4.597639 5.563058 4.413131 5.916015 3.817503 47 H 2.673705 8.957234 7.720728 9.090636 8.141809 48 H 2.673388 8.041607 6.637219 8.267294 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133979 4.672329 2.394607 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505250 6.274432 4.731559 2.501089 4.303193 42 H 6.195805 7.016110 4.496698 5.224841 4.234371 43 H 6.849191 5.674891 6.556679 8.261250 9.376086 44 H 7.091685 8.242646 3.647940 4.459927 6.724303 45 H 7.970155 6.712359 7.409595 9.223247 11.207160 46 H 5.513698 4.974397 4.243018 5.854093 9.416323 47 H 9.700432 8.515542 8.757589 10.637847 13.290390 48 H 7.821899 7.237613 6.324902 7.910477 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587227 0.000000 44 H 5.409186 4.166874 9.274836 0.000000 45 H 11.589706 9.337873 2.281227 10.236700 0.000000 46 H 8.334680 7.935861 4.777594 7.401115 4.298879 47 H 13.105067 11.246648 4.716159 11.429304 2.459446 48 H 10.351903 10.136495 6.332085 8.996049 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700710478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158125017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2723 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001250 -0.000001684 -0.000001397 2 9 0.000000851 -0.000001208 0.000001008 3 9 -0.000000684 0.000000888 0.000002691 4 8 -0.000000535 0.000000754 0.000000588 5 7 0.000000359 -0.000000531 0.000002342 6 7 0.000000117 -0.000000102 -0.000001393 7 7 -0.000000253 0.000000152 0.000002647 8 7 0.000000223 -0.000000511 0.000004003 9 7 -0.000000804 0.000001231 -0.000003411 10 6 -0.000000058 0.000000045 0.000000605 11 6 0.000000169 -0.000000210 -0.000000602 12 6 0.000000513 -0.000000751 0.000001167 13 6 -0.000000197 0.000000276 0.000001138 14 6 -0.000000383 0.000000557 -0.000001271 15 6 0.000000475 -0.000000684 -0.000001152 16 6 0.000000255 -0.000000359 0.000001371 17 6 -0.000000816 0.000001112 0.000001496 18 6 0.000000529 -0.000000723 -0.000001857 19 6 0.000000085 -0.000000180 0.000001848 20 6 -0.000000988 0.000001342 0.000002014 21 6 0.000000618 -0.000000920 0.000003193 22 6 0.000001144 -0.000001581 -0.000001910 23 6 -0.000000504 0.000000671 0.000002194 24 6 0.000000241 -0.000000275 -0.000002196 25 6 -0.000000135 0.000000272 0.000003779 26 6 0.000000627 -0.000000753 -0.000002822 27 6 -0.000000354 0.000000587 -0.000001916 28 6 0.000000321 -0.000000342 -0.000003186 29 6 -0.000000584 0.000000969 -0.000002186 30 6 -0.000000283 0.000000503 -0.000002837 31 6 -0.000000719 0.000000864 -0.000003075 32 1 0.000000524 -0.000000739 -0.000000571 33 1 0.000000572 -0.000000821 0.000000882 34 1 0.000000933 -0.000001344 0.000001114 35 1 -0.000000746 0.000001070 -0.000001313 36 1 -0.000000580 0.000000835 -0.000000887 37 1 -0.000000212 0.000000353 -0.000002087 38 1 -0.000000635 0.000000816 0.000001293 39 1 -0.000001164 0.000001629 0.000001344 40 1 0.000000457 -0.000000687 0.000002003 41 1 -0.000001462 0.000002006 0.000002283 42 1 0.000001030 -0.000001523 0.000003108 43 1 0.000001537 -0.000002117 -0.000002217 44 1 -0.000000584 0.000000723 0.000004241 45 1 0.000001077 -0.000001440 -0.000003046 46 1 -0.000000652 0.000000938 -0.000001448 47 1 0.000000572 -0.000000750 -0.000003595 48 1 -0.000001145 0.000001644 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001464 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 0.000000017 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= -3.18D-12 DEPred=-1.78D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.91681291D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.158027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632817 2.627171 2 9 0 -3.562656 -1.018494 1.751310 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275786 -1.203424 5 7 0 -2.139032 1.986198 0.764122 6 7 0 1.556388 -1.068331 0.257608 7 7 0 -1.855444 2.696736 -0.349196 8 7 0 -3.726640 3.486162 0.631564 9 7 0 8.613795 0.927596 -1.746022 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873044 -1.582436 0.305177 12 6 0 -1.382057 0.793755 1.068245 13 6 0 -2.971755 -0.418651 -0.466334 14 6 0 -0.802265 -2.536156 -0.888737 15 6 0 0.489372 -1.405812 0.914328 16 6 0 -3.934345 -0.803632 0.467657 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964107 1.077921 19 6 0 -5.274483 -0.974168 0.158688 20 6 0 -4.752318 -0.367965 -2.134246 21 6 0 -3.261184 2.458886 1.325362 22 6 0 2.411947 -1.233508 2.402316 23 6 0 -5.660322 -0.748646 -1.156132 24 6 0 3.943138 -0.572106 0.491546 25 6 0 -2.836323 3.584684 -0.383278 26 6 0 5.139642 -0.644987 1.221756 27 6 0 3.983040 -0.109367 -0.833004 28 6 0 6.342570 -0.258818 0.652477 29 6 0 5.180581 0.277961 -1.414138 30 6 0 6.367994 0.206191 -0.671368 31 6 0 7.605737 0.603614 -1.263661 32 1 0 -1.530981 -2.008817 1.069286 33 1 0 -0.331580 1.063812 1.198868 34 1 0 -1.765727 0.383485 2.000953 35 1 0 -0.133831 -2.135172 -1.652072 36 1 0 -1.794023 -2.674810 -1.327213 37 1 0 -0.424424 -3.511163 -0.570247 38 1 0 -0.985532 1.225419 -1.277884 39 1 0 -2.686377 0.083488 -2.517742 40 1 0 -5.988707 -1.269855 0.918425 41 1 0 -5.088746 -0.202508 -3.151994 42 1 0 -3.687310 2.036017 2.224061 43 1 0 3.095248 -1.209145 3.239873 44 1 0 -2.900763 4.328123 -1.165694 45 1 0 5.137257 -1.017310 2.241171 46 1 0 3.057606 -0.056071 -1.396332 47 1 0 7.264184 -0.319531 1.222268 48 1 0 5.204256 0.637691 -2.437853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545613 4.266737 6.301770 0.000000 5 N 4.998349 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821082 7 N 5.869766 4.596698 6.344596 2.787308 1.350838 8 N 7.094588 4.644637 5.845490 4.734549 2.188142 9 N 9.345221 12.817354 15.677277 9.421952 11.092554 10 C 3.815772 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110098 6.391093 2.829681 4.997057 15 C 1.749178 4.155657 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255234 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884026 3.516318 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040193 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603939 25 C 7.016564 5.125747 6.190781 3.986416 2.087559 26 C 4.702747 8.726393 12.394331 6.453846 7.753171 27 C 4.966850 8.027622 10.984760 4.782895 6.664981 28 C 6.077123 9.994901 13.481798 7.370043 8.774402 29 C 6.285555 9.388560 12.192012 5.954221 7.825575 30 C 6.759502 10.295001 13.392455 7.158045 8.809004 31 C 8.184047 11.681365 14.639030 8.382277 10.049078 32 H 2.797424 2.360847 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931709 2.533496 5.181169 36 H 4.822399 3.917748 5.456416 3.125724 5.120323 37 H 3.893454 4.631580 7.088361 3.855030 5.911126 38 H 5.145134 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832822 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369098 42 H 5.780840 3.093392 5.749186 4.832938 2.128630 43 H 2.449393 6.824944 11.106638 6.073496 6.613414 44 H 7.958239 6.126445 6.627516 4.578580 3.128744 45 H 4.435290 8.713694 12.651302 6.959307 8.009189 46 H 4.893371 7.393361 10.047596 3.846716 5.986942 47 H 6.780743 10.862270 14.484373 8.413385 9.692613 48 H 7.109459 9.856510 12.292796 6.111092 8.123730 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825191 0.000000 10 C 3.191224 2.945104 4.383108 10.308140 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385329 1.549793 13 C 4.631442 3.311420 4.125869 11.733497 1.531781 14 C 3.005305 5.365021 6.865246 10.069493 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501121 4.152307 4.297947 12.858979 2.570162 17 C 5.440810 3.592124 4.418183 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744889 14.146692 3.860733 20 C 6.783159 4.579374 4.853454 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360962 3.507294 22 C 2.314959 6.420924 7.943117 7.768011 4.753076 23 C 7.360826 5.196047 4.986842 14.384303 4.326838 24 C 2.448988 6.709377 8.678402 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833106 4.039379 26 C 3.734771 7.909882 9.799270 4.832232 6.781739 27 C 2.828018 6.495859 8.632031 4.832472 5.530520 28 C 4.870192 8.771892 10.743105 3.509821 7.876743 29 C 4.212127 7.515998 9.685868 3.509862 6.824106 30 C 5.063493 8.598346 10.693807 2.592089 7.897769 31 C 6.457886 9.733004 11.845832 1.163537 9.214004 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999405 2.717555 4.209044 9.418634 2.165580 34 H 4.022868 3.298845 3.917526 11.048545 2.202772 35 H 2.764393 5.292331 7.051430 9.268783 2.819095 36 H 4.039516 5.460201 6.747548 11.021588 2.763156 37 H 3.252136 6.374535 7.830170 10.137772 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496013 4.751681 11.357903 2.709196 40 H 7.576658 5.867245 5.274366 15.005370 4.724257 41 H 7.518833 5.168707 5.456824 13.820764 4.711593 42 H 6.403146 3.227062 2.154185 12.973332 3.908268 43 H 3.358842 7.255803 8.682589 7.738163 5.766174 44 H 7.142388 2.102567 2.149676 12.020209 4.873405 45 H 4.093867 8.330787 10.071781 5.636194 7.082073 46 H 2.452314 5.728220 7.917435 5.653417 4.738583 47 H 5.836969 9.733190 11.646049 3.491064 8.862117 48 H 4.845923 7.644705 9.863875 3.491079 7.148794 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792097 2.440266 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991574 5.401065 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527736 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680277 8.288284 6.583082 4.722116 27 C 5.200667 5.763214 6.971318 5.365776 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562278 7.035374 8.236758 6.632476 5.501298 30 C 7.522331 7.964595 9.362873 7.679866 6.298507 31 C 8.895493 9.287324 10.656646 8.982941 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455592 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745978 3.881370 2.131164 3.614702 4.907392 40 H 5.161762 5.049966 3.426967 5.636358 6.479506 41 H 5.623912 5.704604 3.426535 5.379793 7.007019 42 H 4.969449 2.862397 3.711554 6.238410 5.568326 43 H 4.949660 5.364125 7.153278 5.830694 3.498204 44 H 6.419488 4.448451 4.798542 7.183226 6.978360 45 H 6.339649 6.867108 8.570009 6.883396 4.849153 46 H 4.546969 5.148490 6.111429 4.615959 3.709013 47 H 8.285557 8.718980 10.374760 8.627709 6.868254 48 H 7.027570 7.463015 8.476432 6.967880 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090431 6.840397 4.147332 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085561 25 C 4.602941 4.080655 7.279567 5.198219 4.728674 26 C 9.106650 9.076558 2.508199 10.473418 10.449419 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293006 10.057127 3.777475 11.649527 11.440029 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753778 11.065042 5.695680 13.054216 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468693 3.612845 5.446799 5.718615 34 H 2.909149 4.161200 4.713763 4.189097 5.155994 35 H 4.550841 3.809541 4.075211 5.572529 4.968493 36 H 3.362119 2.986567 5.339829 4.148938 3.837231 37 H 4.552749 4.616870 4.323528 5.521845 5.572831 38 H 3.982394 2.866161 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348073 4.591102 7.109980 3.980715 5.090011 43 H 7.567351 8.279025 2.219691 8.921957 9.548457 44 H 5.483707 4.605621 7.994936 5.958424 5.139999 45 H 9.245809 9.484218 2.740926 10.618047 10.833725 46 H 7.274661 6.488058 2.666037 8.525532 7.850904 47 H 11.234360 11.094292 4.655296 12.600711 12.476572 48 H 9.697084 8.688946 4.628185 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860307 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229726 8.000333 0.000000 26 C 8.956486 3.029918 11.059129 1.403617 9.169639 27 C 7.983311 3.768199 9.669929 1.403621 7.768654 28 C 10.003538 4.411548 12.148268 2.425143 10.004867 29 C 9.139184 4.951282 10.892459 2.426007 8.733146 30 C 10.088738 5.212541 12.075890 2.799651 9.809010 31 C 11.324091 6.617391 13.335235 4.228203 10.894883 32 H 4.797869 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631388 3.889952 34 H 2.645771 4.497635 5.139726 5.981857 4.132603 35 H 6.304825 4.871555 5.719310 4.864150 6.452136 36 H 5.961842 5.803182 4.322921 6.375286 6.415503 37 H 6.876194 4.697749 5.948899 5.370387 7.496884 38 H 3.671092 5.579701 5.075965 5.536585 3.129198 39 H 4.554379 7.206550 3.375023 7.310000 4.103267 40 H 4.637725 8.530782 2.164090 9.965472 5.932833 41 H 5.519939 9.390086 2.146725 9.746124 5.204039 42 H 1.080769 6.922608 4.803419 8.247888 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478640 5.778308 8.578910 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573091 46 H 7.325280 4.029015 8.748693 2.148149 7.001412 47 H 10.886395 5.076620 13.148528 3.409852 10.947188 48 H 9.441515 5.892844 11.027411 3.411071 8.806643 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731910 4.911293 6.825846 6.150551 7.008395 34 H 7.024886 6.428261 8.244721 7.741135 8.563303 35 H 6.187816 4.660835 7.125688 5.841472 6.979792 36 H 7.661145 6.340363 8.715523 7.574399 8.680371 37 H 6.510382 5.573777 7.606905 6.818041 7.743765 38 H 6.874909 5.163941 7.722068 6.239967 7.448560 39 H 8.704085 6.881617 9.575455 7.946369 9.241526 40 H 11.150005 10.190680 12.375513 11.514755 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279412 8.531271 10.408392 9.745088 10.622661 43 H 2.927562 4.311150 4.259441 5.312242 5.292623 44 H 9.750890 8.196875 10.477833 9.042879 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323271 3.300970 0.000000 34 H 9.926253 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310388 4.507693 4.621277 3.491035 40 H 13.895334 4.521077 6.125988 4.662506 6.452581 41 H 12.859454 5.808584 6.569947 6.159441 5.525952 42 H 11.905835 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590772 5.263124 5.934274 44 H 11.147561 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842646 5.943538 7.047774 6.647656 46 H 4.597639 5.563059 4.413138 5.916020 3.817504 47 H 2.673705 8.957233 7.720739 9.090648 8.141806 48 H 2.673388 8.041607 6.637229 8.267302 6.066415 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133985 4.672332 2.394604 0.000000 40 H 4.961064 6.180684 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234372 43 H 6.849192 5.674892 6.556676 8.261248 9.376089 44 H 7.091688 8.242647 3.647940 4.459924 6.724307 45 H 7.970152 6.712352 7.409597 9.223246 11.207163 46 H 5.513699 4.974395 4.243019 5.854091 9.416324 47 H 9.700428 8.515534 8.757594 10.637846 13.290393 48 H 7.821899 7.237608 6.324906 7.910475 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587229 0.000000 44 H 5.409184 4.166874 9.274832 0.000000 45 H 11.589706 9.337885 2.281229 10.236707 0.000000 46 H 8.334678 7.935866 4.777593 7.401116 4.298879 47 H 13.105066 11.246663 4.716160 11.429314 2.459446 48 H 10.351900 10.136503 6.332084 8.996056 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699767480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157181988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2117 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2421 763. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001291 -0.000001789 -0.000001431 2 9 0.000000853 -0.000001208 0.000001069 3 9 -0.000000655 0.000000882 0.000002698 4 8 -0.000000553 0.000000794 0.000000580 5 7 0.000000297 -0.000000526 0.000002321 6 7 0.000000134 -0.000000222 -0.000001445 7 7 -0.000000103 0.000000238 0.000002707 8 7 0.000000299 -0.000000452 0.000004158 9 7 -0.000000773 0.000001245 -0.000003420 10 6 -0.000000050 0.000000011 0.000000586 11 6 0.000000158 -0.000000192 -0.000000593 12 6 0.000000486 -0.000000741 0.000001210 13 6 -0.000000215 0.000000257 0.000001140 14 6 -0.000000376 0.000000558 -0.000001272 15 6 0.000000426 -0.000000548 -0.000001097 16 6 0.000000217 -0.000000364 0.000001266 17 6 -0.000000815 0.000001103 0.000001510 18 6 0.000000532 -0.000000683 -0.000001824 19 6 0.000000096 -0.000000176 0.000001863 20 6 -0.000000976 0.000001336 0.000002023 21 6 0.000000600 -0.000000936 0.000003184 22 6 0.000001128 -0.000001559 -0.000001886 23 6 -0.000000551 0.000000691 0.000002198 24 6 0.000000252 -0.000000304 -0.000002210 25 6 -0.000000251 0.000000120 0.000003640 26 6 0.000000640 -0.000000760 -0.000002790 27 6 -0.000000360 0.000000595 -0.000001966 28 6 0.000000332 -0.000000325 -0.000003232 29 6 -0.000000545 0.000000966 -0.000002160 30 6 -0.000000228 0.000000522 -0.000002862 31 6 -0.000000815 0.000000834 -0.000003036 32 1 0.000000536 -0.000000734 -0.000000587 33 1 0.000000557 -0.000000793 0.000000882 34 1 0.000000959 -0.000001341 0.000001097 35 1 -0.000000742 0.000001070 -0.000001315 36 1 -0.000000582 0.000000839 -0.000000890 37 1 -0.000000218 0.000000358 -0.000002084 38 1 -0.000000580 0.000000819 0.000001292 39 1 -0.000001184 0.000001598 0.000001343 40 1 0.000000452 -0.000000681 0.000001995 41 1 -0.000001470 0.000002002 0.000002274 42 1 0.000001037 -0.000001512 0.000003081 43 1 0.000001549 -0.000002112 -0.000002216 44 1 -0.000000584 0.000000722 0.000004229 45 1 0.000001058 -0.000001426 -0.000003032 46 1 -0.000000659 0.000000926 -0.000001441 47 1 0.000000558 -0.000000733 -0.000003581 48 1 -0.000001158 0.000001633 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.93379642D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 -0.00000 0.00000 -0.00000 -0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96781 -0.00000 0.00000 -0.00002 -0.00002 -2.96783 D90 0.17581 -0.00000 0.00000 -0.00002 -0.00002 0.17579 D91 0.18833 -0.00000 0.00000 -0.00002 -0.00002 0.18831 D92 -2.95123 -0.00000 0.00000 -0.00002 -0.00002 -2.95125 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02243 0.00000 0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.756386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632830 2.627166 2 9 0 -3.562655 -1.018490 1.751311 3 9 0 -6.953597 -0.906286 -1.480975 4 8 0 -0.769910 0.275785 -1.203426 5 7 0 -2.139026 1.986196 0.764125 6 7 0 1.556387 -1.068334 0.257606 7 7 0 -1.855440 2.696735 -0.349194 8 7 0 -3.726634 3.486161 0.631571 9 7 0 8.613792 0.927606 -1.746018 10 6 0 -1.497872 -0.216083 -0.101661 11 6 0 -0.873045 -1.582439 0.305172 12 6 0 -1.382052 0.793752 1.068244 13 6 0 -2.971756 -0.418649 -0.466334 14 6 0 -0.802267 -2.536157 -0.888744 15 6 0 0.489371 -1.405817 0.914324 16 6 0 -3.934345 -0.803628 0.467658 17 6 0 -3.417776 -0.208024 -1.772168 18 6 0 2.655987 -0.964112 1.077919 19 6 0 -5.274484 -0.974161 0.158691 20 6 0 -4.752320 -0.367962 -2.134244 21 6 0 -3.261177 2.458885 1.325367 22 6 0 2.411945 -1.233519 2.402313 23 6 0 -5.660324 -0.748640 -1.156129 24 6 0 3.943137 -0.572108 0.491546 25 6 0 -2.836319 3.584683 -0.383274 26 6 0 5.139637 -0.644965 1.221764 27 6 0 3.983042 -0.109388 -0.833011 28 6 0 6.342564 -0.258793 0.652486 29 6 0 5.180582 0.277943 -1.414144 30 6 0 6.367992 0.206196 -0.671366 31 6 0 7.605734 0.603622 -1.263657 32 1 0 -1.530984 -2.008820 1.069280 33 1 0 -0.331574 1.063807 1.198865 34 1 0 -1.765720 0.383482 2.000953 35 1 0 -0.133832 -2.135172 -1.652077 36 1 0 -1.794026 -2.674808 -1.327220 37 1 0 -0.424428 -3.511165 -0.570256 38 1 0 -0.985530 1.225419 -1.277885 39 1 0 -2.686379 0.083486 -2.517743 40 1 0 -5.988707 -1.269846 0.918429 41 1 0 -5.088749 -0.202505 -3.151992 42 1 0 -3.687301 2.036015 2.224066 43 1 0 3.095246 -1.209160 3.239871 44 1 0 -2.900761 4.328122 -1.165689 45 1 0 5.137250 -1.017271 2.241185 46 1 0 3.057610 -0.056109 -1.396345 47 1 0 7.264176 -0.319489 1.222284 48 1 0 5.204260 0.637657 -2.437864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998351 3.468342 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687275 3.058256 4.821078 7 N 5.869770 4.596694 6.344596 2.787308 1.350838 8 N 7.094590 4.644630 5.845488 4.734548 2.188142 9 N 9.345221 12.817350 15.677277 9.421950 11.092543 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373431 2.395726 3.814250 12 C 3.593740 2.916476 6.358519 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110102 6.391094 2.829680 4.997056 15 C 1.749178 4.155657 7.834843 2.983025 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330793 17 C 6.233274 3.618390 3.615853 2.751133 3.589231 18 C 2.536732 6.255231 9.944616 4.298680 5.638700 19 C 6.554758 2.338538 2.347879 4.869180 4.354464 20 C 7.394408 4.115340 2.358427 4.140099 4.557621 21 C 5.884026 3.516312 5.730087 4.167389 1.340765 22 C 1.712524 6.013808 10.143983 5.040194 5.810470 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623856 11.078869 5.079829 6.603933 25 C 7.016566 5.125741 6.190778 3.986415 2.087559 26 C 4.702747 8.726387 12.394330 6.453842 7.753153 27 C 4.966851 8.027622 10.984761 4.782898 6.664985 28 C 6.077123 9.994895 13.481796 7.370039 8.774384 29 C 6.285555 9.388559 12.192013 5.954222 7.825577 30 C 6.759503 10.294997 13.392454 7.158043 8.808995 31 C 8.184047 11.681361 14.639029 8.382274 10.049068 32 H 2.797424 2.360849 6.092957 3.311170 4.052529 33 H 3.241533 3.883431 7.410398 2.565954 2.075255 34 H 3.293387 2.292776 6.379764 3.357273 2.058590 35 H 4.400746 4.958513 6.931712 2.533495 5.181169 36 H 4.822398 3.917754 5.456418 3.125722 5.120323 37 H 3.893451 4.631584 7.088361 3.855030 5.911125 38 H 5.145137 4.566478 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832826 40 H 6.972941 2.577325 2.611576 5.841840 5.044370 41 H 8.347114 5.199728 2.601012 4.762147 5.369102 42 H 5.780838 3.093385 5.749187 4.832938 2.128630 43 H 2.449392 6.824940 11.106636 6.073498 6.613413 44 H 7.958242 6.126439 6.627512 4.578579 3.128744 45 H 4.435290 8.713686 12.651300 6.959302 8.009165 46 H 4.893372 7.393364 10.047599 3.846724 5.986958 47 H 6.780742 10.862262 14.484371 8.413379 9.692590 48 H 7.109460 9.856511 12.292798 6.111096 8.123739 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602976 10.709143 12.825180 0.000000 10 C 3.191223 2.945104 4.383107 10.308137 0.000000 11 C 2.483688 4.438989 5.825824 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311420 4.125867 11.733495 1.531781 14 C 3.005307 5.365020 6.865245 10.069495 2.546783 15 C 1.297573 4.891375 6.464217 8.861631 2.529194 16 C 5.501121 4.152305 4.297942 12.858976 2.570162 17 C 5.440810 3.592126 4.418185 12.085072 2.544934 18 C 1.375826 5.982593 7.793716 6.859202 4.382408 19 C 6.832236 5.042151 4.744885 14.146690 3.860733 20 C 6.783159 4.579376 4.853455 13.434365 3.840038 21 C 6.065501 2.199277 1.324123 12.360951 3.507293 22 C 2.314959 6.420924 7.943115 7.768012 4.753076 23 C 7.360827 5.196046 4.986840 14.384302 4.326838 24 C 2.448988 6.709372 8.678395 5.391739 5.484818 25 C 6.430954 1.323532 1.353616 11.833096 4.039378 26 C 3.734772 7.909866 9.799250 4.832231 6.781734 27 C 2.828016 6.495866 8.632038 4.832472 5.530522 28 C 4.870193 8.771875 10.743085 3.509820 7.876738 29 C 4.212125 7.516002 9.685872 3.509862 6.824106 30 C 5.063493 8.598338 10.693797 2.592089 7.897766 31 C 6.457885 9.732995 11.845822 1.163537 9.214000 32 H 3.327940 4.925402 5.933573 10.930003 2.141519 33 H 2.999399 2.717555 4.209044 9.418623 2.165580 34 H 4.022862 3.298845 3.917526 11.048535 2.202772 35 H 2.764394 5.292331 7.051430 9.268784 2.819095 36 H 4.039517 5.460200 6.747547 11.021590 2.763156 37 H 3.252138 6.374534 7.830168 10.137777 3.497060 38 H 3.752383 1.945246 4.033687 9.615343 1.929747 39 H 5.199069 3.496017 4.751685 11.357903 2.709196 40 H 7.576658 5.867242 5.274360 15.005367 4.724257 41 H 7.518833 5.168710 5.456828 13.820765 4.711593 42 H 6.403141 3.227062 2.154185 12.973320 3.908267 43 H 3.358843 7.255804 8.682588 7.738165 5.766174 44 H 7.142386 2.102567 2.149676 12.020201 4.873403 45 H 4.093870 8.330763 10.071753 5.636194 7.082067 46 H 2.452310 5.728240 7.917455 5.653417 4.738588 47 H 5.836970 9.733167 11.646021 3.491063 8.862110 48 H 4.845920 7.644717 9.863887 3.491079 7.148796 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665178 4.404082 5.861206 4.277687 2.217227 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740725 4.792099 2.440267 4.674960 6.151928 21 C 4.803777 2.523864 3.402081 5.991574 5.401063 22 C 3.912915 4.503774 6.154461 4.781117 2.437231 23 C 5.074314 5.062650 2.795194 5.183380 6.522070 24 C 4.924542 5.527729 6.982609 5.318040 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135884 26 C 6.153970 6.680262 8.288280 6.583090 4.722118 27 C 5.200665 5.763216 6.971320 5.365770 4.115780 28 C 7.344228 7.807074 9.382637 7.655742 5.970268 29 C 6.562276 7.035373 8.236759 6.632472 5.501297 30 C 7.522331 7.964587 9.362871 7.679868 6.298507 31 C 8.895492 9.287315 10.656644 8.982942 7.708701 32 H 1.094781 2.806527 2.638670 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861021 4.219345 3.076977 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745976 3.881372 2.131164 3.614699 4.907392 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623910 5.704606 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711554 6.238410 5.568323 43 H 4.949659 5.364123 7.153277 5.830693 3.498204 44 H 6.419486 4.448450 4.798539 7.183224 6.978360 45 H 6.339653 6.867088 8.570005 6.883410 4.849156 46 H 4.546965 5.148501 6.111433 4.615945 3.709010 47 H 8.285559 8.718961 10.374755 8.627720 6.868255 48 H 7.027567 7.463019 8.476434 6.967871 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090433 6.840392 4.147329 4.709934 22 C 6.648541 7.243175 1.373374 8.011385 8.523862 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085561 25 C 4.602937 4.080655 7.279564 5.198214 4.728674 26 C 9.106646 9.076556 2.508199 10.473414 10.449418 27 C 8.053491 7.460821 2.478564 9.350566 8.835531 28 C 10.293001 10.057126 3.777475 11.649523 11.440028 29 C 9.369785 8.619519 3.758545 10.646594 9.979893 30 C 10.414186 9.856196 4.267154 11.731559 11.230806 31 C 11.753775 11.065041 5.695680 13.054213 12.426721 32 H 2.755101 3.857030 4.315346 3.989171 4.830319 33 H 4.123340 4.468694 3.612839 5.446800 5.718616 34 H 2.909151 4.161202 4.713755 4.189098 5.155996 35 H 4.550844 3.809542 4.075212 5.572533 4.968495 36 H 3.362123 2.986565 5.339831 4.148942 3.837229 37 H 4.552751 4.616868 4.323531 5.521847 5.572830 38 H 3.982394 2.866163 4.858447 5.029614 4.178626 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846539 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591104 7.109973 3.980714 5.090013 43 H 7.567349 8.279025 2.219692 8.921954 9.548456 44 H 5.483702 4.605621 7.994934 5.958419 5.139998 45 H 9.245803 9.484216 2.740927 10.618043 10.833724 46 H 7.274664 6.488062 2.666037 8.525535 7.850908 47 H 11.234354 11.094289 4.655296 12.600706 12.476569 48 H 9.697085 8.688949 4.628184 10.915316 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711894 8.835109 0.000000 24 C 7.860300 2.536345 9.745381 0.000000 25 C 2.089828 7.649761 5.229723 8.000328 0.000000 26 C 8.956467 3.029917 11.059127 1.403617 9.169621 27 C 7.983315 3.768201 9.669930 1.403621 7.768662 28 C 10.003519 4.411548 12.148266 2.425143 10.004850 29 C 9.139186 4.951284 10.892460 2.426007 8.733151 30 C 10.088729 5.212542 12.075889 2.799651 9.809002 31 C 11.324081 6.617392 13.335234 4.228203 10.894874 32 H 4.797868 4.233764 4.857155 5.688929 5.924618 33 H 3.247278 3.775301 6.101355 4.631380 3.889952 34 H 2.645771 4.497629 5.139729 5.981848 4.132603 35 H 6.304825 4.871555 5.719313 4.864151 6.452135 36 H 5.961841 5.803182 4.322922 6.375288 6.415500 37 H 6.876193 4.697750 5.948899 5.370391 7.496883 38 H 3.671093 5.579702 5.075966 5.536583 3.129197 39 H 4.554383 7.206550 3.375023 7.310000 4.103269 40 H 4.637721 8.530779 2.164090 9.965470 5.932827 41 H 5.519942 9.390086 2.146725 9.746125 5.204041 42 H 1.080769 6.922603 4.803420 8.247880 3.149725 43 H 7.584457 1.081201 9.808002 2.945852 8.443434 44 H 3.135173 8.478640 5.778304 8.578906 1.081216 45 H 9.135423 2.738615 11.322611 2.164559 9.573065 46 H 7.325297 4.029017 8.748696 2.148149 7.001434 47 H 10.886369 5.076619 13.148525 3.409852 10.947163 48 H 9.441525 5.892846 11.027413 3.411071 8.806657 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810326 6.134413 8.076452 7.512775 8.386296 33 H 5.731892 4.911295 6.825828 6.150550 7.008385 34 H 7.024870 6.428260 8.244704 7.741133 8.563293 35 H 6.187824 4.660828 7.125695 5.841467 6.979794 36 H 7.661153 6.340357 8.715530 7.574394 8.680372 37 H 6.510396 5.573770 7.606918 6.818037 7.743769 38 H 6.874901 5.163945 7.722059 6.239970 7.448555 39 H 8.704084 6.881620 9.575454 7.946371 9.241526 40 H 11.150002 10.190681 12.375509 11.514755 12.545683 41 H 11.133077 9.363959 12.047911 10.426414 11.729342 42 H 9.279392 8.531274 10.408372 9.745088 10.622650 43 H 2.927560 4.311153 4.259440 5.312246 5.292624 44 H 9.750874 8.196884 10.477816 9.042886 10.156004 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323260 3.300972 0.000000 34 H 9.926242 2.578027 1.778471 0.000000 35 H 8.219048 3.061663 4.289574 4.727717 0.000000 36 H 9.955281 2.501189 4.743112 4.520030 1.775663 37 H 9.049629 2.483865 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566722 3.473950 3.486973 39 H 10.381275 4.310385 4.507694 4.621279 3.491034 40 H 13.895331 4.521077 6.125989 4.662507 6.452585 41 H 12.859454 5.808580 6.569948 6.159444 5.525952 42 H 11.905823 4.726936 3.641034 2.544233 6.711962 43 H 6.626647 5.172323 4.590772 5.263118 5.934273 44 H 11.147553 6.857712 4.779915 5.184219 7.047457 45 H 4.583081 6.842651 5.943514 7.047752 6.647669 46 H 4.597639 5.563055 4.413151 5.916028 3.817487 47 H 2.673705 8.957236 7.720717 9.090627 8.141817 48 H 2.673388 8.041605 6.637233 8.267304 6.066405 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133980 4.672328 2.394607 0.000000 40 H 4.961070 6.180688 6.006823 4.954207 0.000000 41 H 4.505250 6.274431 4.731559 2.501089 4.303193 42 H 6.195804 7.016109 4.496698 5.224842 4.234368 43 H 6.849191 5.674892 6.556678 8.261249 9.376086 44 H 7.091685 8.242645 3.647940 4.459927 6.724300 45 H 7.970165 6.712374 7.409585 9.223244 11.207158 46 H 5.513686 4.974377 4.243033 5.854095 9.416326 47 H 9.700439 8.515552 8.757581 10.637844 13.290388 48 H 7.821889 7.237597 6.324912 7.910478 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432979 7.587224 0.000000 44 H 5.409185 4.166875 9.274835 0.000000 45 H 11.589705 9.337856 2.281222 10.236682 0.000000 46 H 8.334681 7.935880 4.777597 7.401140 4.298879 47 H 13.105065 11.246636 4.716158 11.429289 2.459446 48 H 10.351902 10.136511 6.332089 8.996072 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702301932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1159716401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3655 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2621 2160. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001204 -0.000001697 -0.000001384 2 9 0.000000798 -0.000001199 0.000000935 3 9 -0.000000731 0.000000878 0.000002674 4 8 -0.000000545 0.000000742 0.000000521 5 7 0.000000426 -0.000000592 0.000002351 6 7 0.000000170 -0.000000128 -0.000001332 7 7 -0.000000285 0.000000125 0.000002659 8 7 0.000000248 -0.000000465 0.000003881 9 7 -0.000000868 0.000001215 -0.000003387 10 6 -0.000000045 0.000000056 0.000000648 11 6 0.000000203 -0.000000255 -0.000000631 12 6 0.000000534 -0.000000697 0.000001193 13 6 -0.000000191 0.000000262 0.000001109 14 6 -0.000000393 0.000000530 -0.000001253 15 6 0.000000506 -0.000000652 -0.000001129 16 6 0.000000281 -0.000000388 0.000001525 17 6 -0.000000818 0.000001129 0.000001461 18 6 0.000000489 -0.000000719 -0.000001877 19 6 0.000000105 -0.000000182 0.000001878 20 6 -0.000001017 0.000001338 0.000001995 21 6 0.000000660 -0.000000916 0.000003155 22 6 0.000001188 -0.000001561 -0.000001970 23 6 -0.000000449 0.000000693 0.000002163 24 6 0.000000222 -0.000000294 -0.000002174 25 6 -0.000000229 0.000000343 0.000003876 26 6 0.000000584 -0.000000759 -0.000002803 27 6 -0.000000413 0.000000578 -0.000001917 28 6 0.000000272 -0.000000444 -0.000002967 29 6 -0.000000794 0.000000972 -0.000002260 30 6 -0.000000355 0.000000487 -0.000002815 31 6 -0.000000355 0.000000972 -0.000003240 32 1 0.000000538 -0.000000734 -0.000000567 33 1 0.000000559 -0.000000818 0.000000888 34 1 0.000000922 -0.000001366 0.000001109 35 1 -0.000000730 0.000001087 -0.000001322 36 1 -0.000000587 0.000000838 -0.000000890 37 1 -0.000000221 0.000000363 -0.000002088 38 1 -0.000000637 0.000000818 0.000001302 39 1 -0.000001151 0.000001629 0.000001347 40 1 0.000000456 -0.000000692 0.000002016 41 1 -0.000001463 0.000002005 0.000002286 42 1 0.000001006 -0.000001522 0.000003122 43 1 0.000001549 -0.000002113 -0.000002227 44 1 -0.000000586 0.000000706 0.000004254 45 1 0.000001079 -0.000001439 -0.000003067 46 1 -0.000000616 0.000000947 -0.000001442 47 1 0.000000617 -0.000000745 -0.000003578 48 1 -0.000001136 0.000001662 -0.000002027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001464 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 0.000000031 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= -1.55D-11 DEPred=-2.76D-12 R= 5.61D+00 Trust test= 5.61D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.10013669D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00000 -0.00000 -1.01161 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-0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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=-2.465029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632811 2.627172 2 9 0 -3.562658 -1.018497 1.751308 3 9 0 -6.953593 -0.906297 -1.480985 4 8 0 -0.769910 0.275792 -1.203420 5 7 0 -2.139037 1.986198 0.764127 6 7 0 1.556389 -1.068330 0.257608 7 7 0 -1.855449 2.696739 -0.349190 8 7 0 -3.726648 3.486160 0.631568 9 7 0 8.613798 0.927585 -1.746027 10 6 0 -1.497873 -0.216079 -0.101656 11 6 0 -0.873042 -1.582434 0.305177 12 6 0 -1.382060 0.793756 1.068249 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802263 -2.536152 -0.888738 15 6 0 0.489373 -1.405808 0.914328 16 6 0 -3.934345 -0.803634 0.467655 17 6 0 -3.417773 -0.208022 -1.772168 18 6 0 2.655990 -0.964105 1.077921 19 6 0 -5.274483 -0.974171 0.158684 20 6 0 -4.752315 -0.367964 -2.134248 21 6 0 -3.261191 2.458883 1.325365 22 6 0 2.411948 -1.233504 2.402316 23 6 0 -5.660321 -0.748648 -1.156136 24 6 0 3.943140 -0.572107 0.491545 25 6 0 -2.836329 3.584685 -0.383272 26 6 0 5.139643 -0.644981 1.221757 27 6 0 3.983043 -0.109376 -0.833008 28 6 0 6.342571 -0.258815 0.652478 29 6 0 5.180584 0.277949 -1.414143 30 6 0 6.367997 0.206185 -0.671371 31 6 0 7.605740 0.603605 -1.263665 32 1 0 -1.530980 -2.008816 1.069286 33 1 0 -0.331584 1.063814 1.198874 34 1 0 -1.765731 0.383485 2.000956 35 1 0 -0.133831 -2.135166 -1.652073 36 1 0 -1.794022 -2.674807 -1.327213 37 1 0 -0.424420 -3.511159 -0.570250 38 1 0 -0.985534 1.225424 -1.277879 39 1 0 -2.686375 0.083493 -2.517741 40 1 0 -5.988707 -1.269861 0.918420 41 1 0 -5.088743 -0.202506 -3.151996 42 1 0 -3.687318 2.036012 2.224062 43 1 0 3.095249 -1.209140 3.239873 44 1 0 -2.900770 4.328125 -1.165687 45 1 0 5.137257 -1.017298 2.241175 46 1 0 3.057610 -0.056084 -1.396338 47 1 0 7.264184 -0.319524 1.222270 48 1 0 5.204260 0.637672 -2.437860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545610 4.266737 6.301770 0.000000 5 N 4.998347 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821086 7 N 5.869763 4.596698 6.344596 2.787309 1.350838 8 N 7.094587 4.644636 5.845488 4.734548 2.188142 9 N 9.345221 12.817358 15.677278 9.421955 11.092565 10 C 3.815771 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593736 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952744 4.110097 6.391091 2.829681 4.997057 15 C 1.749178 4.155659 7.834843 2.983023 4.293810 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255237 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884024 3.516317 5.730085 4.167388 1.340765 22 C 1.712524 6.013814 10.143986 5.040191 5.810474 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623862 11.078869 5.079831 6.603946 25 C 7.016561 5.125747 6.190780 3.986416 2.087559 26 C 4.702747 8.726395 12.394331 6.453845 7.753174 27 C 4.966851 8.027627 10.984760 4.782898 6.664993 28 C 6.077123 9.994904 13.481798 7.370044 8.774407 29 C 6.285555 9.388564 12.192012 5.954224 7.825588 30 C 6.759502 10.295005 13.392455 7.158047 8.809014 31 C 8.184047 11.681370 14.639030 8.382279 10.049089 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241525 3.883432 7.410397 2.565955 2.075255 34 H 3.293387 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931705 2.533496 5.181169 36 H 4.822400 3.917745 5.456413 3.125726 5.120323 37 H 3.893456 4.631580 7.088360 3.855031 5.911126 38 H 5.145131 4.566479 6.340601 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832822 40 H 6.972945 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762147 5.369098 42 H 5.780839 3.093390 5.749184 4.832937 2.128631 43 H 2.449392 6.824947 11.106640 6.073494 6.613415 44 H 7.958236 6.126445 6.627516 4.578580 3.128744 45 H 4.435290 8.713695 12.651302 6.959305 8.009189 46 H 4.893371 7.393366 10.047597 3.846721 5.986958 47 H 6.780742 10.862272 14.484374 8.413385 9.692617 48 H 7.109460 9.856515 12.292796 6.111097 8.123747 6 7 8 9 10 6 N 0.000000 7 N 5.117087 0.000000 8 N 6.985249 2.255318 0.000000 9 N 7.602977 10.709164 12.825205 0.000000 10 C 3.191225 2.945105 4.383107 10.308144 0.000000 11 C 2.483687 4.438990 5.825825 10.025357 1.556551 12 C 3.571972 2.419622 3.596779 10.385338 1.549793 13 C 4.631443 3.311421 4.125868 11.733500 1.531781 14 C 3.005304 5.365021 6.865245 10.069490 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529195 16 C 5.501123 4.152307 4.297946 12.858982 2.570162 17 C 5.440810 3.592125 4.418182 12.085074 2.544934 18 C 1.375826 5.982599 7.793725 6.859202 4.382410 19 C 6.832237 5.042153 4.744888 14.146694 3.860733 20 C 6.783158 4.579375 4.853452 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360975 3.507293 22 C 2.314959 6.420924 7.943119 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384304 4.326838 24 C 2.448988 6.709383 8.678409 5.391739 5.484822 25 C 6.430960 1.323532 1.353616 11.833119 4.039379 26 C 3.734771 7.909884 9.799274 4.832232 6.781740 27 C 2.828018 6.495871 8.632045 4.832472 5.530524 28 C 4.870192 8.771896 10.743112 3.509821 7.876745 29 C 4.212126 7.516011 9.685884 3.509862 6.824110 30 C 5.063493 8.598356 10.693818 2.592089 7.897772 31 C 6.457886 9.733014 11.845846 1.163537 9.214007 32 H 3.327939 4.925403 5.933575 10.930003 2.141519 33 H 2.999410 2.717555 4.209044 9.418645 2.165580 34 H 4.022873 3.298845 3.917526 11.048554 2.202772 35 H 2.764392 5.292331 7.051429 9.268780 2.819094 36 H 4.039515 5.460202 6.747546 11.021586 2.763157 37 H 3.252133 6.374535 7.830169 10.137765 3.497060 38 H 3.752386 1.945246 4.033686 9.615355 1.929747 39 H 5.199068 3.496013 4.751680 11.357903 2.709196 40 H 7.576659 5.867245 5.274365 15.005373 4.724256 41 H 7.518832 5.168707 5.456823 13.820763 4.711593 42 H 6.403151 3.227062 2.154185 12.973345 3.908267 43 H 3.358842 7.255803 8.682591 7.738164 5.766174 44 H 7.142392 2.102567 2.149676 12.020223 4.873405 45 H 4.093868 8.330785 10.071781 5.636194 7.082073 46 H 2.452314 5.728237 7.917452 5.653417 4.738589 47 H 5.836969 9.733192 11.646053 3.491064 8.862118 48 H 4.845922 7.644723 9.863894 3.491079 7.148800 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404091 5.861208 4.277685 2.217226 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740726 4.792097 2.440266 4.674959 6.151929 21 C 4.803778 2.523864 3.402081 5.991573 5.401067 22 C 3.912915 4.503778 6.154462 4.781117 2.437231 23 C 5.074314 5.062649 2.795194 5.183377 6.522071 24 C 4.924541 5.527742 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135885 26 C 6.153968 6.680280 8.288284 6.583082 4.722116 27 C 5.200666 5.763224 6.971321 5.365771 4.115781 28 C 7.344227 7.807093 9.382641 7.655734 5.970267 29 C 6.562277 7.035384 8.236761 6.632471 5.501298 30 C 7.522331 7.964603 9.362875 7.679863 6.298507 31 C 8.895493 9.287332 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188009 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704604 3.426535 5.379791 7.007018 42 H 4.969448 2.862398 3.711553 6.238409 5.568328 43 H 4.949660 5.364126 7.153278 5.830694 3.498204 44 H 6.419488 4.448451 4.798542 7.183226 6.978361 45 H 6.339650 6.867107 8.570009 6.883398 4.849153 46 H 4.546968 5.148503 6.111432 4.615952 3.709012 47 H 8.285557 8.718983 10.374761 8.627709 6.868254 48 H 7.027570 7.463028 8.476436 6.967874 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090430 6.840402 4.147330 4.709930 22 C 6.648544 7.243175 1.373374 8.011389 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602941 4.080654 7.279570 5.198219 4.728674 26 C 9.106652 9.076557 2.508199 10.473419 10.449418 27 C 8.053493 7.460820 2.478564 9.350567 8.835529 28 C 10.293007 10.057127 3.777475 11.649528 11.440029 29 C 9.369788 8.619519 3.758545 10.646596 9.979892 30 C 10.414191 9.856197 4.267154 11.731563 11.230806 31 C 11.753781 11.065043 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123340 4.468693 3.612850 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809538 4.075211 5.572526 4.968490 36 H 3.362116 2.986567 5.339829 4.148935 3.837229 37 H 4.552748 4.616870 4.323525 5.521844 5.572831 38 H 3.982394 2.866161 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414801 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591100 7.109986 3.980713 5.090009 43 H 7.567353 8.279025 2.219691 8.921959 9.548457 44 H 5.483707 4.605621 7.994939 5.958424 5.139999 45 H 9.245809 9.484218 2.740926 10.618048 10.833725 46 H 7.274664 6.488060 2.666037 8.525535 7.850905 47 H 11.234361 11.094292 4.655296 12.600712 12.476571 48 H 9.697087 8.688947 4.628184 10.915317 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860314 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229725 8.000339 0.000000 26 C 8.956490 3.029917 11.059129 1.403617 9.169642 27 C 7.983324 3.768199 9.669930 1.403621 7.768667 28 C 10.003545 4.411548 12.148269 2.425143 10.004873 29 C 9.139198 4.951283 10.892460 2.426007 8.733161 30 C 10.088750 5.212541 12.075890 2.799651 9.809021 31 C 11.324104 6.617391 13.335236 4.228203 10.894895 32 H 4.797868 4.233764 4.857158 5.688928 5.924619 33 H 3.247278 3.775303 6.101355 4.631395 3.889952 34 H 2.645771 4.497637 5.139726 5.981863 4.132603 35 H 6.304824 4.871556 5.719307 4.864149 6.452135 36 H 5.961840 5.803182 4.322918 6.375285 6.415503 37 H 6.876193 4.697749 5.948898 5.370383 7.496884 38 H 3.671092 5.579699 5.075965 5.536588 3.129198 39 H 4.554378 7.206548 3.375023 7.309999 4.103266 40 H 4.637724 8.530784 2.164090 9.965474 5.932833 41 H 5.519937 9.390086 2.146725 9.746123 5.204039 42 H 1.080769 6.922612 4.803417 8.247896 3.149725 43 H 7.584462 1.081201 9.808005 2.945851 8.443434 44 H 3.135173 8.478640 5.778308 8.578916 1.081216 45 H 9.135451 2.738617 11.322613 2.164558 9.573090 46 H 7.325297 4.029016 8.748694 2.148149 7.001430 47 H 10.886400 5.076620 13.148528 3.409852 10.947191 48 H 9.441533 5.892845 11.027412 3.411071 8.806662 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134414 8.076449 7.512776 8.386295 33 H 5.731913 4.911306 6.825851 6.150564 7.008404 34 H 7.024890 6.428270 8.244726 7.741145 8.563311 35 H 6.187817 4.660830 7.125688 5.841467 6.979790 36 H 7.661145 6.340359 8.715523 7.574395 8.680368 37 H 6.510381 5.573768 7.606903 6.818032 7.743759 38 H 6.874910 5.163948 7.722070 6.239975 7.448565 39 H 8.704084 6.881617 9.575454 7.946370 9.241525 40 H 11.150007 10.190683 12.375514 11.514757 12.545688 41 H 11.133076 9.363956 12.047910 10.426411 11.729340 42 H 9.279417 8.531284 10.408400 9.745102 10.622672 43 H 2.927561 4.311151 4.259441 5.312243 5.292623 44 H 9.750893 8.196888 10.477838 9.042895 10.156022 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323281 3.300969 0.000000 34 H 9.926262 2.578026 1.778472 0.000000 35 H 8.219044 3.061663 4.289577 4.727717 0.000000 36 H 9.955278 2.501188 4.743114 4.520028 1.775663 37 H 9.049617 2.483865 4.905996 4.855766 1.774300 38 H 8.613759 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310389 4.507693 4.621277 3.491032 40 H 13.895336 4.521078 6.125988 4.662506 6.452578 41 H 12.859453 5.808585 6.569947 6.159441 5.525948 42 H 11.905847 4.726937 3.641034 2.544233 6.711961 43 H 6.626645 5.172323 4.590772 5.263126 5.934275 44 H 11.147574 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842647 5.943538 7.047775 6.647659 46 H 4.597639 5.563058 4.413154 5.916032 3.817495 47 H 2.673705 8.957233 7.720743 9.090651 8.141807 48 H 2.673388 8.041606 6.637244 8.267314 6.066408 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133986 4.672331 2.394604 0.000000 40 H 4.961061 6.180683 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731557 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224837 4.234370 43 H 6.849192 5.674892 6.556674 8.261247 9.376092 44 H 7.091689 8.242647 3.647941 4.459924 6.724307 45 H 7.970154 6.712354 7.409595 9.223244 11.207165 46 H 5.513693 4.974383 4.243030 5.854092 9.416326 47 H 9.700429 8.515532 8.757594 10.637845 13.290395 48 H 7.821893 7.237597 6.324916 7.910475 11.840009 41 42 43 44 45 41 H 0.000000 42 H 5.989738 0.000000 43 H 10.432979 7.587233 0.000000 44 H 5.409184 4.166874 9.274832 0.000000 45 H 11.589705 9.337886 2.281227 10.236705 0.000000 46 H 8.334677 7.935882 4.777594 7.401134 4.298879 47 H 13.105065 11.246668 4.716159 11.429316 2.459446 48 H 10.351899 10.136520 6.332085 8.996076 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697868279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155282793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. 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 4.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001260 -0.000001810 -0.000001411 2 9 0.000000851 -0.000001191 0.000000972 3 9 -0.000000635 0.000000883 0.000002711 4 8 -0.000000559 0.000000785 0.000000568 5 7 0.000000383 -0.000000618 0.000002270 6 7 0.000000243 -0.000000191 -0.000001387 7 7 -0.000000073 0.000000238 0.000002739 8 7 0.000000389 -0.000000383 0.000004058 9 7 -0.000000763 0.000001242 -0.000003422 10 6 0.000000004 0.000000016 0.000000583 11 6 0.000000151 -0.000000166 -0.000000540 12 6 0.000000429 -0.000000702 0.000001199 13 6 -0.000000208 0.000000266 0.000001177 14 6 -0.000000355 0.000000554 -0.000001298 15 6 0.000000386 -0.000000562 -0.000001125 16 6 0.000000235 -0.000000397 0.000001444 17 6 -0.000000867 0.000001106 0.000001445 18 6 0.000000538 -0.000000689 -0.000001861 19 6 0.000000103 -0.000000175 0.000001849 20 6 -0.000000976 0.000001335 0.000002026 21 6 0.000000571 -0.000000904 0.000003174 22 6 0.000001193 -0.000001513 -0.000001989 23 6 -0.000000587 0.000000699 0.000002153 24 6 0.000000219 -0.000000311 -0.000002193 25 6 -0.000000402 0.000000092 0.000003720 26 6 0.000000522 -0.000000756 -0.000002855 27 6 -0.000000357 0.000000552 -0.000001833 28 6 0.000000333 -0.000000389 -0.000003029 29 6 -0.000000741 0.000000966 -0.000002270 30 6 -0.000000295 0.000000501 -0.000002820 31 6 -0.000000621 0.000000905 -0.000003137 32 1 0.000000511 -0.000000735 -0.000000583 33 1 0.000000565 -0.000000799 0.000000878 34 1 0.000000957 -0.000001351 0.000001097 35 1 -0.000000745 0.000001066 -0.000001311 36 1 -0.000000594 0.000000841 -0.000000897 37 1 -0.000000217 0.000000354 -0.000002074 38 1 -0.000000578 0.000000832 0.000001299 39 1 -0.000001167 0.000001602 0.000001337 40 1 0.000000444 -0.000000681 0.000001990 41 1 -0.000001464 0.000002000 0.000002287 42 1 0.000001027 -0.000001540 0.000003122 43 1 0.000001525 -0.000002112 -0.000002213 44 1 -0.000000560 0.000000701 0.000004234 45 1 0.000001077 -0.000001408 -0.000003044 46 1 -0.000000628 0.000000923 -0.000001445 47 1 0.000000587 -0.000000712 -0.000003604 48 1 -0.000001113 0.000001636 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001463 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 0.000000030 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= 3.77D-11 DEPred=-2.47D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.88120910D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 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 0.000022 0.000004 NO Predicted change in Energy=-7.676103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761875 -1.632831 2.627164 2 9 0 -3.562655 -1.018497 1.751308 3 9 0 -6.953597 -0.906282 -1.480977 4 8 0 -0.769910 0.275790 -1.203424 5 7 0 -2.139027 1.986194 0.764131 6 7 0 1.556387 -1.068335 0.257604 7 7 0 -1.855440 2.696736 -0.349185 8 7 0 -3.726636 3.486159 0.631579 9 7 0 8.613794 0.927599 -1.746021 10 6 0 -1.497872 -0.216082 -0.101660 11 6 0 -0.873045 -1.582439 0.305169 12 6 0 -1.382053 0.793749 1.068247 13 6 0 -2.971756 -0.418648 -0.466334 14 6 0 -0.802266 -2.536153 -0.888749 15 6 0 0.489371 -1.405818 0.914321 16 6 0 -3.934345 -0.803631 0.467656 17 6 0 -3.417776 -0.208018 -1.772167 18 6 0 2.655987 -0.964112 1.077918 19 6 0 -5.274483 -0.974163 0.158688 20 6 0 -4.752319 -0.367955 -2.134245 21 6 0 -3.261179 2.458881 1.325373 22 6 0 2.411944 -1.233518 2.402312 23 6 0 -5.660324 -0.748637 -1.156131 24 6 0 3.943137 -0.572108 0.491545 25 6 0 -2.836320 3.584684 -0.383264 26 6 0 5.139633 -0.644941 1.221772 27 6 0 3.983046 -0.109414 -0.833020 28 6 0 6.342561 -0.258771 0.652493 29 6 0 5.180587 0.277915 -1.414154 30 6 0 6.367993 0.206192 -0.671368 31 6 0 7.605736 0.603616 -1.263660 32 1 0 -1.530983 -2.008823 1.069275 33 1 0 -0.331576 1.063804 1.198870 34 1 0 -1.765721 0.383477 2.000955 35 1 0 -0.133832 -2.135167 -1.652082 36 1 0 -1.794025 -2.674804 -1.327226 37 1 0 -0.424426 -3.511163 -0.570264 38 1 0 -0.985530 1.225423 -1.277879 39 1 0 -2.686379 0.083496 -2.517742 40 1 0 -5.988707 -1.269851 0.918425 41 1 0 -5.088749 -0.202495 -3.151992 42 1 0 -3.687304 2.036008 2.224071 43 1 0 3.095244 -1.209160 3.239870 44 1 0 -2.900761 4.328125 -1.165678 45 1 0 5.137244 -1.017225 2.241201 46 1 0 3.057617 -0.056153 -1.396361 47 1 0 7.264169 -0.319447 1.222298 48 1 0 5.204267 0.637610 -2.437882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771157 4.686017 0.000000 4 O 4.545613 4.266737 6.301771 0.000000 5 N 4.998346 3.468343 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821080 7 N 5.869765 4.596695 6.344596 2.787308 1.350838 8 N 7.094586 4.644632 5.845486 4.734547 2.188142 9 N 9.345222 12.817351 15.677277 9.421951 11.092549 10 C 3.815771 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105375 6.373431 2.395726 3.814250 12 C 3.593736 2.916476 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110101 6.391094 2.829680 4.997056 15 C 1.749178 4.155656 7.834843 2.983024 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330794 17 C 6.233273 3.618390 3.615853 2.751134 3.589230 18 C 2.536732 6.255231 9.944616 4.298679 5.638699 19 C 6.554757 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557620 21 C 5.884023 3.516314 5.730085 4.167388 1.340765 22 C 1.712524 6.013807 10.143982 5.040192 5.810467 23 C 7.505981 3.595309 1.342733 4.996783 4.854507 24 C 3.975730 7.623856 11.078869 5.079828 6.603933 25 C 7.016562 5.125742 6.190777 3.986414 2.087559 26 C 4.702747 8.726384 12.394328 6.453837 7.753142 27 C 4.966852 8.027626 10.984762 4.782903 6.665001 28 C 6.077123 9.994893 13.481795 7.370035 8.774376 29 C 6.285556 9.388562 12.192014 5.954227 7.825592 30 C 6.759503 10.294998 13.392454 7.158043 8.808999 31 C 8.184048 11.681362 14.639030 8.382275 10.049073 32 H 2.797425 2.360848 6.092957 3.311170 4.052529 33 H 3.241527 3.883431 7.410397 2.565954 2.075255 34 H 3.293383 2.292776 6.379764 3.357273 2.058590 35 H 4.400747 4.958512 6.931712 2.533495 5.181169 36 H 4.822399 3.917752 5.456418 3.125723 5.120323 37 H 3.893455 4.631583 7.088362 3.855030 5.911125 38 H 5.145134 4.566478 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331794 3.832825 40 H 6.972940 2.577325 2.611576 5.841840 5.044371 41 H 8.347113 5.199728 2.601012 4.762147 5.369100 42 H 5.780835 3.093387 5.749184 4.832937 2.128630 43 H 2.449392 6.824939 11.106635 6.073496 6.613408 44 H 7.958237 6.126440 6.627512 4.578578 3.128744 45 H 4.435289 8.713680 12.651298 6.959295 8.009143 46 H 4.893373 7.393370 10.047601 3.846735 5.986987 47 H 6.780742 10.862258 14.484369 8.413373 9.692574 48 H 7.109461 9.856516 12.292800 6.111104 8.123763 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985242 2.255318 0.000000 9 N 7.602976 10.709148 12.825187 0.000000 10 C 3.191223 2.945104 4.383106 10.308138 0.000000 11 C 2.483688 4.438989 5.825823 10.025356 1.556551 12 C 3.571965 2.419622 3.596779 10.385325 1.549793 13 C 4.631443 3.311420 4.125866 11.733496 1.531781 14 C 3.005306 5.365020 6.865244 10.069493 2.546783 15 C 1.297573 4.891374 6.464217 8.861631 2.529194 16 C 5.501121 4.152306 4.297943 12.858978 2.570162 17 C 5.440811 3.592126 4.418182 12.085073 2.544934 18 C 1.375826 5.982592 7.793716 6.859203 4.382408 19 C 6.832236 5.042151 4.744884 14.146691 3.860733 20 C 6.783159 4.579376 4.853453 13.434365 3.840038 21 C 6.065503 2.199277 1.324123 12.360957 3.507293 22 C 2.314959 6.420919 7.943111 7.768013 4.753074 23 C 7.360827 5.196047 4.986838 14.384303 4.326838 24 C 2.448988 6.709372 8.678396 5.391740 5.484818 25 C 6.430955 1.323532 1.353616 11.833102 4.039377 26 C 3.734774 7.909852 9.799237 4.832232 6.781731 27 C 2.828014 6.495883 8.632056 4.832473 5.530527 28 C 4.870194 8.771864 10.743075 3.509821 7.876735 29 C 4.212124 7.516018 9.685890 3.509863 6.824110 30 C 5.063493 8.598341 10.693801 2.592089 7.897767 31 C 6.457885 9.732999 11.845827 1.163537 9.214002 32 H 3.327940 4.925402 5.933573 10.930003 2.141519 33 H 2.999401 2.717554 4.209044 9.418629 2.165580 34 H 4.022864 3.298845 3.917527 11.048540 2.202772 35 H 2.764394 5.292330 7.051429 9.268782 2.819095 36 H 4.039516 5.460200 6.747546 11.021587 2.763156 37 H 3.252137 6.374534 7.830168 10.137773 3.497060 38 H 3.752384 1.945245 4.033685 9.615346 1.929747 39 H 5.199070 3.496016 4.751681 11.357903 2.709197 40 H 7.576658 5.867243 5.274361 15.005369 4.724257 41 H 7.518834 5.168709 5.456824 13.820765 4.711593 42 H 6.403143 3.227062 2.154185 12.973327 3.908267 43 H 3.358842 7.255799 8.682583 7.738168 5.766172 44 H 7.142387 2.102567 2.149676 12.020205 4.873403 45 H 4.093873 8.330740 10.071728 5.636194 7.082061 46 H 2.452306 5.728273 7.917487 5.653417 4.738598 47 H 5.836972 9.733149 11.646003 3.491063 8.862106 48 H 4.845918 7.644745 9.863916 3.491080 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854881 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560901 3.635335 1.395886 3.611306 4.890577 18 C 3.665179 4.404082 5.861206 4.277688 2.217227 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401063 22 C 3.912915 4.503771 6.154459 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183380 6.522070 24 C 4.924542 5.527730 6.982609 5.318039 3.578032 25 C 5.570238 3.465703 4.006483 6.469740 6.135883 26 C 6.153971 6.680254 8.288277 6.583096 4.722119 27 C 5.200663 5.763229 6.971323 5.365760 4.115778 28 C 7.344229 7.807068 9.382635 7.655747 5.970269 29 C 6.562274 7.035385 8.236762 6.632463 5.501296 30 C 7.522330 7.964590 9.362872 7.679866 6.298507 31 C 8.895492 9.287319 10.656645 8.982940 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188007 2.618007 34 H 2.745430 1.088792 2.861021 4.219345 3.076978 35 H 2.163972 4.187696 3.522250 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728875 39 H 3.745977 3.881372 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636361 6.479506 41 H 5.623911 5.704605 3.426535 5.379792 7.007019 42 H 4.969447 2.862397 3.711553 6.238409 5.568324 43 H 4.949659 5.364120 7.153275 5.830694 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978359 45 H 6.339657 6.867072 8.570000 6.883423 4.849158 46 H 4.546961 5.148524 6.111439 4.615926 3.709008 47 H 8.285561 8.718950 10.374752 8.627728 6.868257 48 H 7.027564 7.463038 8.476439 6.967857 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751686 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439885 4.090431 6.840392 4.147329 4.709932 22 C 6.648540 7.243174 1.373374 8.011384 8.523861 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085560 25 C 4.602937 4.080653 7.279562 5.198215 4.728672 26 C 9.106644 9.076554 2.508199 10.473412 10.449416 27 C 8.053494 7.460823 2.478564 9.350568 8.835532 28 C 10.292999 10.057124 3.777475 11.649522 11.440026 29 C 9.369788 8.619521 3.758545 10.646597 9.979895 30 C 10.414187 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065041 5.695680 13.054214 12.426721 32 H 2.755101 3.857030 4.315347 3.989171 4.830320 33 H 4.123340 4.468694 3.612839 5.446800 5.718615 34 H 2.909151 4.161202 4.713756 4.189098 5.155996 35 H 4.550844 3.809542 4.075213 5.572532 4.968495 36 H 3.362122 2.986566 5.339831 4.148941 3.837230 37 H 4.552750 4.616869 4.323531 5.521847 5.572831 38 H 3.982394 2.866164 4.858445 5.029615 4.178626 39 H 3.355148 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348070 4.591102 7.109974 3.980712 5.090011 43 H 7.567347 8.279024 2.219692 8.921953 9.548455 44 H 5.483702 4.605619 7.994932 5.958419 5.139996 45 H 9.245799 9.484213 2.740927 10.618040 10.833722 46 H 7.274670 6.488067 2.666037 8.525539 7.850911 47 H 11.234351 11.094286 4.655296 12.600703 12.476567 48 H 9.697090 8.688952 4.628184 10.915319 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854045 0.000000 23 C 4.711893 8.835108 0.000000 24 C 7.860301 2.536345 9.745381 0.000000 25 C 2.089828 7.649757 5.229722 8.000328 0.000000 26 C 8.956455 3.029915 11.059125 1.403617 9.169607 27 C 7.983332 3.768202 9.669932 1.403621 7.768680 28 C 10.003510 4.411547 12.148265 2.425143 10.004838 29 C 9.139202 4.951285 10.892462 2.426007 8.733169 30 C 10.088733 5.212543 12.075889 2.799651 9.809005 31 C 11.324086 6.617393 13.335235 4.228203 10.894879 32 H 4.797868 4.233764 4.857155 5.688929 5.924617 33 H 3.247278 3.775297 6.101355 4.631381 3.889952 34 H 2.645771 4.497627 5.139728 5.981850 4.132603 35 H 6.304824 4.871556 5.719313 4.864151 6.452134 36 H 5.961841 5.803183 4.322922 6.375287 6.415500 37 H 6.876192 4.697752 5.948900 5.370390 7.496882 38 H 3.671092 5.579698 5.075966 5.536582 3.129196 39 H 4.554381 7.206549 3.375023 7.310000 4.103267 40 H 4.637721 8.530778 2.164090 9.965470 5.932828 41 H 5.519939 9.390085 2.146725 9.746124 5.204038 42 H 1.080769 6.922601 4.803418 8.247881 3.149725 43 H 7.584454 1.081201 9.808001 2.945853 8.443429 44 H 3.135173 8.478635 5.778304 8.578905 1.081216 45 H 9.135401 2.738612 11.322609 2.164559 9.573040 46 H 7.325327 4.029019 8.748699 2.148149 7.001468 47 H 10.886353 5.076618 13.148523 3.409852 10.947143 48 H 9.441551 5.892848 11.027416 3.411071 8.806687 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810327 6.134411 8.076453 7.512773 8.386296 33 H 5.731881 4.911311 6.825821 6.150565 7.008389 34 H 7.024863 6.428272 8.244700 7.741144 8.563297 35 H 6.187830 4.660817 7.125700 5.841457 6.979792 36 H 7.661159 6.340348 8.715534 7.574385 8.680370 37 H 6.510406 5.573755 7.606925 6.818023 7.743766 38 H 6.874893 5.163955 7.722052 6.239979 7.448556 39 H 8.704082 6.881622 9.575453 7.946373 9.241526 40 H 11.150000 10.190683 12.375507 11.514757 12.545684 41 H 11.133076 9.363960 12.047910 10.426415 11.729342 42 H 9.279382 8.531290 10.408365 9.745104 10.622655 43 H 2.927557 4.311156 4.259440 5.312249 5.292626 44 H 9.750859 8.196902 10.477803 9.042904 10.156007 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323265 3.300971 0.000000 34 H 9.926247 2.578027 1.778471 0.000000 35 H 8.219046 3.061663 4.289574 4.727717 0.000000 36 H 9.955279 2.501188 4.743112 4.520030 1.775663 37 H 9.049625 2.483865 4.905994 4.855765 1.774300 38 H 8.613750 4.033237 2.566722 3.473950 3.486973 39 H 10.381275 4.310386 4.507694 4.621279 3.491035 40 H 13.895332 4.521077 6.125988 4.662507 6.452584 41 H 12.859454 5.808581 6.569947 6.159443 5.525953 42 H 11.905829 4.726936 3.641034 2.544233 6.711961 43 H 6.626649 5.172323 4.590767 5.263116 5.934275 44 H 11.147557 6.857712 4.779915 5.184219 7.047455 45 H 4.583081 6.842655 5.943494 7.047738 6.647682 46 H 4.597639 5.563051 4.413180 5.916048 3.817465 47 H 2.673705 8.957238 7.720704 9.090618 8.141825 48 H 2.673388 8.041602 6.637255 8.267321 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394607 0.000000 40 H 4.961069 6.180687 6.006823 4.954207 0.000000 41 H 4.505251 6.274433 4.731559 2.501089 4.303193 42 H 6.195803 7.016109 4.496697 5.224839 4.234368 43 H 6.849192 5.674894 6.556674 8.261248 9.376085 44 H 7.091684 8.242644 3.647939 4.459923 6.724302 45 H 7.970177 6.712394 7.409572 9.223242 11.207155 46 H 5.513669 4.974350 4.243055 5.854100 9.416331 47 H 9.700447 8.515564 8.757571 10.637841 13.290385 48 H 7.821875 7.237576 6.324929 7.910481 11.840012 41 42 43 44 45 41 H 0.000000 42 H 5.989741 0.000000 43 H 10.432978 7.587222 0.000000 44 H 5.409182 4.166875 9.274829 0.000000 45 H 11.589704 9.337836 2.281215 10.236655 0.000000 46 H 8.334683 7.935907 4.777602 7.401174 4.298879 47 H 13.105063 11.246621 4.716156 11.429267 2.459445 48 H 10.351904 10.136536 6.332093 8.996104 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702931438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160345879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2812. 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 3.77D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001280 -0.000001661 -0.000001497 2 9 0.000000792 -0.000001222 0.000001066 3 9 -0.000000768 0.000000868 0.000002663 4 8 -0.000000610 0.000000725 0.000000527 5 7 0.000000186 -0.000000402 0.000002423 6 7 -0.000000067 -0.000000174 -0.000001513 7 7 -0.000000263 0.000000095 0.000002587 8 7 0.000000096 -0.000000594 0.000004103 9 7 -0.000000953 0.000001192 -0.000003353 10 6 -0.000000081 0.000000005 0.000000648 11 6 0.000000209 -0.000000272 -0.000000667 12 6 0.000000610 -0.000000710 0.000001203 13 6 -0.000000248 0.000000263 0.000000986 14 6 -0.000000413 0.000000536 -0.000001245 15 6 0.000000500 -0.000000639 -0.000001022 16 6 0.000000256 -0.000000326 0.000001215 17 6 -0.000000701 0.000001113 0.000001659 18 6 0.000000417 -0.000000747 -0.000001810 19 6 0.000000140 -0.000000181 0.000001909 20 6 -0.000000994 0.000001339 0.000002001 21 6 0.000000742 -0.000001034 0.000003232 22 6 0.000001084 -0.000001642 -0.000001659 23 6 -0.000000409 0.000000687 0.000002242 24 6 0.000000356 -0.000000255 -0.000002206 25 6 0.000000001 0.000000373 0.000003743 26 6 0.000000843 -0.000000751 -0.000002715 27 6 -0.000000371 0.000000678 -0.000002177 28 6 0.000000279 -0.000000346 -0.000003272 29 6 -0.000000455 0.000000976 -0.000002098 30 6 -0.000000365 0.000000491 -0.000002844 31 6 -0.000000578 0.000000897 -0.000003123 32 1 0.000000605 -0.000000736 -0.000000586 33 1 0.000000531 -0.000000797 0.000000903 34 1 0.000000924 -0.000001348 0.000001089 35 1 -0.000000739 0.000001080 -0.000001313 36 1 -0.000000552 0.000000840 -0.000000877 37 1 -0.000000226 0.000000365 -0.000002096 38 1 -0.000000619 0.000000811 0.000001292 39 1 -0.000001175 0.000001619 0.000001368 40 1 0.000000457 -0.000000693 0.000002010 41 1 -0.000001484 0.000002008 0.000002251 42 1 0.000001037 -0.000001443 0.000003010 43 1 0.000001589 -0.000002107 -0.000002229 44 1 -0.000000609 0.000000756 0.000004214 45 1 0.000001049 -0.000001485 -0.000003041 46 1 -0.000000689 0.000000962 -0.000001442 47 1 0.000000571 -0.000000779 -0.000003575 48 1 -0.000001185 0.000001664 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000059 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= 5.91D-12 DEPred=-7.68D-12 R=-7.70D-01 Trust test=-7.70D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.50529098D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 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0.02242 0.00000 0.00000 0.00001 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00001 -0.00001 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.191035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632812 2.627175 2 9 0 -3.562659 -1.018492 1.751311 3 9 0 -6.953593 -0.906302 -1.480983 4 8 0 -0.769911 0.275785 -1.203423 5 7 0 -2.139036 1.986201 0.764118 6 7 0 1.556388 -1.068328 0.257611 7 7 0 -1.855448 2.696736 -0.349202 8 7 0 -3.726643 3.486166 0.631558 9 7 0 8.613795 0.927594 -1.746024 10 6 0 -1.497873 -0.216081 -0.101657 11 6 0 -0.873043 -1.582434 0.305182 12 6 0 -1.382060 0.793759 1.068244 13 6 0 -2.971756 -0.418652 -0.466333 14 6 0 -0.802264 -2.536156 -0.888729 15 6 0 0.489372 -1.405807 0.914332 16 6 0 -3.934346 -0.803633 0.467657 17 6 0 -3.417774 -0.208030 -1.772168 18 6 0 2.655990 -0.964105 1.077923 19 6 0 -5.274483 -0.974170 0.158687 20 6 0 -4.752316 -0.367973 -2.134248 21 6 0 -3.261187 2.458891 1.325357 22 6 0 2.411950 -1.233505 2.402318 23 6 0 -5.660321 -0.748652 -1.156135 24 6 0 3.943140 -0.572106 0.491546 25 6 0 -2.836326 3.584686 -0.383285 26 6 0 5.139647 -0.645011 1.221748 27 6 0 3.983037 -0.109344 -0.832996 28 6 0 6.342575 -0.258843 0.652468 29 6 0 5.180578 0.277984 -1.414130 30 6 0 6.367995 0.206190 -0.671369 31 6 0 7.605738 0.603613 -1.263662 32 1 0 -1.530980 -2.008813 1.069292 33 1 0 -0.331584 1.063818 1.198869 34 1 0 -1.765732 0.383491 2.000952 35 1 0 -0.133831 -2.135173 -1.652066 36 1 0 -1.794022 -2.674813 -1.327204 37 1 0 -0.424421 -3.511163 -0.570237 38 1 0 -0.985534 1.225418 -1.277886 39 1 0 -2.686375 0.083482 -2.517742 40 1 0 -5.988708 -1.269857 0.918424 41 1 0 -5.088743 -0.202518 -3.151997 42 1 0 -3.687314 2.036025 2.224057 43 1 0 3.095252 -1.209141 3.239874 44 1 0 -2.900767 4.328123 -1.165702 45 1 0 5.137265 -1.017356 2.241155 46 1 0 3.057600 -0.056029 -1.396318 47 1 0 7.264192 -0.319576 1.222252 48 1 0 5.204250 0.637733 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454902 0.000000 3 F 8.771163 4.686016 0.000000 4 O 4.545614 4.266738 6.301770 0.000000 5 N 4.998354 3.468347 6.048720 2.944698 0.000000 6 N 2.562171 5.332754 8.687275 3.058256 4.821085 7 N 5.869771 4.596699 6.344596 2.787309 1.350838 8 N 7.094594 4.644640 5.845495 4.734551 2.188142 9 N 9.345220 12.817357 15.677277 9.421953 11.092558 10 C 3.815774 2.888026 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593743 2.916478 6.358518 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952741 4.110097 6.391091 2.829681 4.997057 15 C 1.749178 4.155659 7.834844 2.983024 4.293811 16 C 5.235034 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255238 9.944618 4.298681 5.638710 19 C 6.554763 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557618 21 C 5.884031 3.516321 5.730090 4.167390 1.340764 22 C 1.712524 6.013816 10.143988 5.040195 5.810480 23 C 7.505986 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623863 11.078870 5.079831 6.603945 25 C 7.016569 5.125749 6.190784 3.986418 2.087559 26 C 4.702747 8.726400 12.394333 6.453851 7.753189 27 C 4.966850 8.027622 10.984758 4.782892 6.664972 28 C 6.077123 9.994908 13.481799 7.370049 8.774418 29 C 6.285554 9.388560 12.192010 5.954218 7.825568 30 C 6.759502 10.295004 13.392455 7.158046 8.809009 31 C 8.184046 11.681368 14.639030 8.382278 10.049082 32 H 2.797424 2.360848 6.092960 3.311170 4.052530 33 H 3.241532 3.883433 7.410397 2.565957 2.075255 34 H 3.293395 2.292776 6.379761 3.357273 2.058590 35 H 4.400746 4.958509 6.931706 2.533495 5.181169 36 H 4.822397 3.917746 5.456414 3.125725 5.120324 37 H 3.893451 4.631580 7.088360 3.855030 5.911126 38 H 5.145137 4.566479 6.340600 0.976647 2.465591 39 H 6.426997 4.495224 4.501521 2.331791 3.832822 40 H 6.972947 2.577324 2.611576 5.841839 5.044372 41 H 8.347117 5.199728 2.601012 4.762145 5.369098 42 H 5.780846 3.093396 5.749191 4.832940 2.128631 43 H 2.449393 6.824950 11.106642 6.073499 6.613422 44 H 7.958243 6.126448 6.627520 4.578582 3.128744 45 H 4.435290 8.713703 12.651304 6.959314 8.009216 46 H 4.893371 7.393357 10.047593 3.846706 5.986920 47 H 6.780743 10.862278 14.484376 8.413392 9.692636 48 H 7.109458 9.856508 12.292793 6.111087 8.123715 6 7 8 9 10 6 N 0.000000 7 N 5.117085 0.000000 8 N 6.985247 2.255318 0.000000 9 N 7.602977 10.709157 12.825194 0.000000 10 C 3.191224 2.945105 4.383110 10.308141 0.000000 11 C 2.483687 4.438990 5.825827 10.025357 1.556551 12 C 3.571970 2.419622 3.596779 10.385333 1.549793 13 C 4.631443 3.311421 4.125873 11.733498 1.531781 14 C 3.005304 5.365021 6.865249 10.069493 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529195 16 C 5.501122 4.152308 4.297951 12.858981 2.570162 17 C 5.440809 3.592124 4.418187 12.085072 2.544934 18 C 1.375826 5.982601 7.793726 6.859202 4.382411 19 C 6.832236 5.042153 4.744894 14.146693 3.860733 20 C 6.783158 4.579374 4.853459 13.434364 3.840038 21 C 6.065508 2.199277 1.324123 12.360965 3.507296 22 C 2.314960 6.420930 7.943124 7.768010 4.753079 23 C 7.360826 5.196046 4.986847 14.384303 4.326838 24 C 2.448989 6.709383 8.678407 5.391739 5.484822 25 C 6.430959 1.323532 1.353616 11.833109 4.039381 26 C 3.734770 7.909900 9.799289 4.832232 6.781745 27 C 2.828021 6.495849 8.632021 4.832472 5.530518 28 C 4.870191 8.771909 10.743123 3.509821 7.876748 29 C 4.212129 7.515990 9.685859 3.509861 6.824104 30 C 5.063493 8.598351 10.693811 2.592089 7.897770 31 C 6.457886 9.733008 11.845836 1.163537 9.214005 32 H 3.327939 4.925403 5.933578 10.930003 2.141519 33 H 2.999408 2.717556 4.209043 9.418639 2.165581 34 H 4.022872 3.298845 3.917526 11.048550 2.202771 35 H 2.764392 5.292331 7.051432 9.268783 2.819094 36 H 4.039515 5.460202 6.747551 11.021589 2.763156 37 H 3.252134 6.374535 7.830172 10.137770 3.497060 38 H 3.752385 1.945246 4.033688 9.615351 1.929747 39 H 5.199066 3.496013 4.751685 11.357901 2.709196 40 H 7.576659 5.867245 5.274370 15.005371 4.724257 41 H 7.518832 5.168707 5.456830 13.820763 4.711593 42 H 6.403150 3.227062 2.154185 12.973336 3.908270 43 H 3.358843 7.255810 8.682597 7.738161 5.766178 44 H 7.142390 2.102567 2.149676 12.020212 4.873407 45 H 4.093864 8.330814 10.071811 5.636195 7.082081 46 H 2.452319 5.728195 7.917410 5.653416 4.738576 47 H 5.836967 9.733214 11.646075 3.491064 8.862124 48 H 4.845925 7.644687 9.863854 3.491078 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892065 3.854882 2.489386 0.000000 16 C 3.162990 3.070265 1.395396 3.827710 4.486805 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404092 5.861208 4.277684 2.217226 19 C 4.445686 4.370792 2.449858 4.851559 5.829180 20 C 4.740727 4.792097 2.440266 4.674960 6.151929 21 C 4.803779 2.523864 3.402085 5.991576 5.401067 22 C 3.912916 4.503783 6.154464 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183377 6.522071 24 C 4.924542 5.527741 6.982611 5.318036 3.578032 25 C 5.570242 3.465703 4.006489 6.469745 6.135886 26 C 6.153966 6.680291 8.288288 6.583073 4.722115 27 C 5.200669 5.763209 6.971316 5.365783 4.115782 28 C 7.344225 7.807101 9.382644 7.655728 5.970266 29 C 6.562280 7.035369 8.236757 6.632483 5.501300 30 C 7.522331 7.964600 9.362874 7.679865 6.298507 31 C 8.895493 9.287328 10.656647 8.982940 7.708702 32 H 1.094781 2.806526 2.638672 2.154754 2.114108 33 H 2.845084 1.092472 3.455593 4.188009 2.618010 34 H 2.745431 1.088792 2.861018 4.219345 3.076983 35 H 2.163971 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703083 3.786089 3.728875 39 H 3.745977 3.881369 2.131164 3.614701 4.907391 40 H 5.161763 5.049966 3.426967 5.636357 6.479508 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969451 2.862398 3.711558 6.238413 5.568329 43 H 4.949660 5.364132 7.153281 5.830692 3.498204 44 H 6.419490 4.448451 4.798545 7.183228 6.978362 45 H 6.339646 6.867129 8.570015 6.883381 4.849150 46 H 4.546973 5.148474 6.111424 4.615975 3.709016 47 H 8.285555 8.718997 10.374766 8.627699 6.868253 48 H 7.027573 7.463005 8.476429 6.967892 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439892 4.090434 6.840403 4.147335 4.709935 22 C 6.648547 7.243177 1.373374 8.011391 8.523865 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467739 9.232390 9.085560 25 C 4.602944 4.080658 7.279572 5.198222 4.728678 26 C 9.106655 9.076560 2.508199 10.473422 10.449420 27 C 8.053489 7.460816 2.478565 9.350564 8.835527 28 C 10.293010 10.057129 3.777475 11.649530 11.440030 29 C 9.369784 8.619516 3.758545 10.646593 9.979890 30 C 10.414190 9.856197 4.267153 11.731562 11.230806 31 C 11.753780 11.065042 5.695680 13.054217 12.426720 32 H 2.755103 3.857033 4.315345 3.989173 4.830324 33 H 4.123340 4.468694 3.612851 5.446800 5.718615 34 H 2.909149 4.161199 4.713769 4.189096 5.155993 35 H 4.550839 3.809539 4.075210 5.572527 4.968490 36 H 3.362117 2.986567 5.339828 4.148936 3.837230 37 H 4.552748 4.616869 4.323524 5.521844 5.572831 38 H 3.982394 2.866160 4.858450 5.029614 4.178623 39 H 3.355147 1.084345 6.524347 3.870427 2.149184 40 H 2.154288 3.869944 8.651573 1.083857 3.414801 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348077 4.591105 7.109986 3.980720 5.090015 43 H 7.567356 8.279028 2.219691 8.921962 9.548459 44 H 5.483710 4.605625 7.994941 5.958427 5.140003 45 H 9.245815 9.484221 2.740926 10.618052 10.833727 46 H 7.274656 6.488053 2.666038 8.525529 7.850900 47 H 11.234366 11.094295 4.655296 12.600716 12.476574 48 H 9.697081 8.688942 4.628185 10.915311 10.011833 21 22 23 24 25 21 C 0.000000 22 C 6.854058 0.000000 23 C 4.711898 8.835113 0.000000 24 C 7.860313 2.536344 9.745383 0.000000 25 C 2.089828 7.649768 5.229729 8.000338 0.000000 26 C 8.956504 3.029919 11.059131 1.403617 9.169658 27 C 7.983302 3.768198 9.669927 1.403621 7.768643 28 C 10.003555 4.411548 12.148270 2.425143 10.004885 29 C 9.139176 4.951281 10.892458 2.426007 8.733136 30 C 10.088743 5.212540 12.075890 2.799650 9.809014 31 C 11.324095 6.617390 13.335235 4.228202 10.894887 32 H 4.797871 4.233764 4.857158 5.688928 5.924621 33 H 3.247276 3.775309 6.101355 4.631395 3.889952 34 H 2.645770 4.497643 5.139725 5.981863 4.132603 35 H 6.304826 4.871554 5.719308 4.864149 6.452137 36 H 5.961843 5.803181 4.322919 6.375285 6.415506 37 H 6.876195 4.697745 5.948898 5.370384 7.496886 38 H 3.671094 5.579704 5.075964 5.536588 3.129199 39 H 4.554382 7.206550 3.375023 7.309998 4.103270 40 H 4.637728 8.530786 2.164090 9.965474 5.932836 41 H 5.519942 9.390088 2.146725 9.746123 5.204043 42 H 1.080769 6.922616 4.803424 8.247894 3.149725 43 H 7.584468 1.081201 9.808007 2.945850 8.443440 44 H 3.135173 8.478646 5.778311 8.578915 1.081216 45 H 9.135479 2.738620 11.322616 2.164558 9.573120 46 H 7.325258 4.029014 8.748689 2.148149 7.001386 47 H 10.886419 5.076621 13.148531 3.409852 10.947214 48 H 9.441498 5.892843 11.027408 3.411071 8.806622 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810321 6.134417 8.076448 7.512778 8.386295 33 H 5.731928 4.911287 6.825861 6.150547 7.008400 34 H 7.024901 6.428257 8.244734 7.741133 8.563308 35 H 6.187808 4.660844 7.125681 5.841480 6.979792 36 H 7.661138 6.340370 8.715517 7.574405 8.680371 37 H 6.510368 5.573787 7.606893 6.818050 7.743763 38 H 6.874920 5.163934 7.722078 6.239962 7.448563 39 H 8.704086 6.881614 9.575456 7.946366 9.241524 40 H 11.150010 10.190680 12.375517 11.514754 12.545687 41 H 11.133078 9.363955 12.047911 10.426410 11.729340 42 H 9.279430 8.531264 10.408409 9.745082 10.622666 43 H 2.927563 4.311147 4.259441 5.312239 5.292620 44 H 9.750910 8.196863 10.477851 9.042869 10.156015 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396482 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323276 3.300969 0.000000 34 H 9.926258 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289578 4.727717 0.000000 36 H 9.955280 2.501188 4.743114 4.520028 1.775663 37 H 9.049622 2.483865 4.905996 4.855765 1.774300 38 H 8.613756 4.033237 2.566725 3.473950 3.486973 39 H 10.381273 4.310388 4.507693 4.621276 3.491032 40 H 13.895335 4.521079 6.125988 4.662505 6.452578 41 H 12.859452 5.808585 6.569947 6.159440 5.525949 42 H 11.905839 4.726941 3.641033 2.544233 6.711964 43 H 6.626643 5.172323 4.590779 5.263133 5.934273 44 H 11.147565 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842641 5.943564 7.047796 6.647641 46 H 4.597639 5.563063 4.413119 5.916008 3.817523 47 H 2.673705 8.957230 7.720760 9.090666 8.141796 48 H 2.673387 8.041610 6.637217 8.267294 6.066429 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672331 2.394602 0.000000 40 H 4.961062 6.180683 6.006822 4.954207 0.000000 41 H 4.505252 6.274433 4.731556 2.501090 4.303193 42 H 6.195805 7.016113 4.496699 5.224841 4.234377 43 H 6.849190 5.674888 6.556680 8.261249 9.376094 44 H 7.091691 8.242649 3.647942 4.459928 6.724310 45 H 7.970138 6.712328 7.409612 9.223247 11.207169 46 H 5.513715 4.974417 4.243002 5.854085 9.416321 47 H 9.700418 8.515516 8.757607 10.637847 13.290399 48 H 7.821911 7.237624 6.324895 7.910470 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432981 7.587239 0.000000 44 H 5.409188 4.166874 9.274839 0.000000 45 H 11.589706 9.337913 2.281236 10.236736 0.000000 46 H 8.334674 7.935847 4.777589 7.401088 4.298879 47 H 13.105067 11.246686 4.716162 11.429340 2.459447 48 H 10.351896 10.136488 6.332080 8.996033 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695173667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152588412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001268 -0.000001778 -0.000001307 2 9 0.000000937 -0.000001199 0.000001040 3 9 -0.000000546 0.000000903 0.000002727 4 8 -0.000000497 0.000000875 0.000000688 5 7 0.000000494 -0.000000639 0.000002212 6 7 0.000000313 -0.000000146 -0.000001357 7 7 -0.000000075 0.000000356 0.000002787 8 7 0.000000379 -0.000000344 0.000004174 9 7 -0.000000647 0.000001280 -0.000003458 10 6 0.000000008 0.000000094 0.000000423 11 6 0.000000108 -0.000000150 -0.000000516 12 6 0.000000389 -0.000000823 0.000001172 13 6 -0.000000188 0.000000253 0.000001396 14 6 -0.000000330 0.000000617 -0.000001297 15 6 0.000000419 -0.000000623 -0.000001248 16 6 0.000000212 -0.000000381 0.000001354 17 6 -0.000000939 0.000001113 0.000001344 18 6 0.000000712 -0.000000622 -0.000001893 19 6 0.000000054 -0.000000177 0.000001814 20 6 -0.000000961 0.000001339 0.000002019 21 6 0.000000407 -0.000000812 0.000003126 22 6 0.000001174 -0.000001514 -0.000002135 23 6 -0.000000695 0.000000655 0.000002143 24 6 0.000000182 -0.000000334 -0.000002196 25 6 -0.000000321 -0.000000052 0.000003544 26 6 0.000000266 -0.000000785 -0.000002888 27 6 -0.000000409 0.000000455 -0.000001585 28 6 0.000000386 -0.000000347 -0.000003093 29 6 -0.000000730 0.000000978 -0.000002314 30 6 -0.000000223 0.000000503 -0.000002800 31 6 -0.000000723 0.000000865 -0.000003115 32 1 0.000000436 -0.000000737 -0.000000562 33 1 0.000000603 -0.000000828 0.000000859 34 1 0.000000973 -0.000001356 0.000001166 35 1 -0.000000758 0.000001047 -0.000001305 36 1 -0.000000612 0.000000835 -0.000000905 37 1 -0.000000204 0.000000337 -0.000002068 38 1 -0.000000572 0.000000770 0.000001309 39 1 -0.000001188 0.000001612 0.000001309 40 1 0.000000449 -0.000000679 0.000001977 41 1 -0.000001445 0.000002000 0.000002323 42 1 0.000001032 -0.000001616 0.000003176 43 1 0.000001485 -0.000002111 -0.000002211 44 1 -0.000000568 0.000000702 0.000004259 45 1 0.000001087 -0.000001379 -0.000003066 46 1 -0.000000632 0.000000920 -0.000001434 47 1 0.000000596 -0.000000712 -0.000003604 48 1 -0.000001105 0.000001633 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 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= 9.09D-13 DEPred=-2.19D-11 R=-4.15D-02 Trust test=-4.15D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.53856604D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 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A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00001 0.00001 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000036 0.000004 NO Predicted change in Energy=-1.818130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632810 2.627169 2 9 0 -3.562657 -1.018504 1.751305 3 9 0 -6.953591 -0.906294 -1.480990 4 8 0 -0.769908 0.275800 -1.203415 5 7 0 -2.139038 1.986196 0.764137 6 7 0 1.556390 -1.068331 0.257606 7 7 0 -1.855449 2.696742 -0.349175 8 7 0 -3.726655 3.486152 0.631579 9 7 0 8.613802 0.927571 -1.746032 10 6 0 -1.497873 -0.216077 -0.101655 11 6 0 -0.873042 -1.582432 0.305173 12 6 0 -1.382061 0.793753 1.068254 13 6 0 -2.971755 -0.418646 -0.466334 14 6 0 -0.802262 -2.536145 -0.888746 15 6 0 0.489373 -1.405808 0.914324 16 6 0 -3.934345 -0.803636 0.467652 17 6 0 -3.417773 -0.208013 -1.772168 18 6 0 2.655990 -0.964104 1.077919 19 6 0 -5.274482 -0.974173 0.158680 20 6 0 -4.752314 -0.367955 -2.134249 21 6 0 -3.261196 2.458875 1.325374 22 6 0 2.411946 -1.233500 2.402315 23 6 0 -5.660320 -0.748645 -1.156140 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836334 3.584684 -0.383259 26 6 0 5.139639 -0.644949 1.221767 27 6 0 3.983049 -0.109411 -0.833021 28 6 0 6.342567 -0.258787 0.652486 29 6 0 5.180591 0.277911 -1.414157 30 6 0 6.367999 0.206179 -0.671374 31 6 0 7.605743 0.603595 -1.263669 32 1 0 -1.530980 -2.008817 1.069279 33 1 0 -0.331585 1.063812 1.198880 34 1 0 -1.765731 0.383478 2.000960 35 1 0 -0.133830 -2.135156 -1.652079 36 1 0 -1.794021 -2.674800 -1.327222 37 1 0 -0.424418 -3.511154 -0.570262 38 1 0 -0.985532 1.225433 -1.277870 39 1 0 -2.686375 0.083505 -2.517740 40 1 0 -5.988706 -1.269867 0.918414 41 1 0 -5.088742 -0.202493 -3.151997 42 1 0 -3.687324 2.035998 2.224068 43 1 0 3.095246 -1.209137 3.239873 44 1 0 -2.900774 4.328127 -1.165671 45 1 0 5.137249 -1.017237 2.241195 46 1 0 3.057620 -0.056142 -1.396358 47 1 0 7.264177 -0.319471 1.222288 48 1 0 5.204271 0.637608 -2.437884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686017 0.000000 4 O 4.545606 4.266736 6.301772 0.000000 5 N 4.998339 3.468345 6.048720 2.944696 0.000000 6 N 2.562171 5.332754 8.687275 3.058257 4.821089 7 N 5.869756 4.596698 6.344598 2.787308 1.350838 8 N 7.094580 4.644633 5.845481 4.734545 2.188142 9 N 9.345222 12.817360 15.677278 9.421956 11.092574 10 C 3.815767 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395726 3.814250 12 C 3.593729 2.916476 6.358518 2.409043 1.444791 13 C 4.998395 2.372113 4.137916 2.423566 2.826790 14 C 3.952746 4.110095 6.391089 2.829682 4.997056 15 C 1.749178 4.155657 7.834843 2.983021 4.293809 16 C 5.235029 1.353545 3.594940 3.737821 3.330795 17 C 6.233271 3.618390 3.615853 2.751135 3.589228 18 C 2.536732 6.255236 9.944617 4.298677 5.638707 19 C 6.554758 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557618 21 C 5.884018 3.516314 5.730080 4.167386 1.340765 22 C 1.712524 6.013811 10.143984 5.040186 5.810467 23 C 7.505982 3.595309 1.342733 4.996784 4.854507 24 C 3.975730 7.623862 11.078869 5.079829 6.603948 25 C 7.016554 5.125744 6.190776 3.986412 2.087559 26 C 4.702747 8.726391 12.394330 6.453839 7.753160 27 C 4.966852 8.027632 10.984762 4.782905 6.665016 28 C 6.077123 9.994901 13.481796 7.370038 8.774397 29 C 6.285556 9.388569 12.192013 5.954230 7.825610 30 C 6.759503 10.295006 13.392455 7.158047 8.809021 31 C 8.184048 11.681371 14.639030 8.382280 10.049097 32 H 2.797426 2.360845 6.092959 3.311170 4.052528 33 H 3.241517 3.883432 7.410397 2.565953 2.075255 34 H 3.293380 2.292777 6.379764 3.357273 2.058591 35 H 4.400751 4.958507 6.931704 2.533496 5.181168 36 H 4.822402 3.917744 5.456412 3.125728 5.120323 37 H 3.893460 4.631578 7.088358 3.855031 5.911125 38 H 5.145125 4.566479 6.340604 0.976647 2.465589 39 H 6.426994 4.495224 4.501521 2.331795 3.832822 40 H 6.972943 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762149 5.369098 42 H 5.780833 3.093385 5.749177 4.832934 2.128630 43 H 2.449392 6.824943 11.106637 6.073489 6.613407 44 H 7.958229 6.126442 6.627511 4.578577 3.128744 45 H 4.435289 8.713688 12.651300 6.959295 8.009161 46 H 4.893372 7.393375 10.047600 3.846737 5.986998 47 H 6.780742 10.862267 14.484371 8.413376 9.692598 48 H 7.109461 9.856523 12.292799 6.111108 8.123782 6 7 8 9 10 6 N 0.000000 7 N 5.117089 0.000000 8 N 6.985251 2.255318 0.000000 9 N 7.602976 10.709173 12.825219 0.000000 10 C 3.191227 2.945104 4.383104 10.308146 0.000000 11 C 2.483688 4.438989 5.825821 10.025356 1.556551 12 C 3.571975 2.419622 3.596779 10.385345 1.549793 13 C 4.631444 3.311420 4.125862 11.733501 1.531781 14 C 3.005302 5.365021 6.865241 10.069485 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501123 4.152308 4.297940 12.858984 2.570162 17 C 5.440811 3.592125 4.418174 12.085074 2.544935 18 C 1.375826 5.982597 7.793725 6.859203 4.382410 19 C 6.832237 5.042154 4.744882 14.146695 3.860733 20 C 6.783159 4.579376 4.853445 13.434365 3.840038 21 C 6.065513 2.199277 1.324123 12.360987 3.507290 22 C 2.314959 6.420916 7.943113 7.768013 4.753073 23 C 7.360827 5.196049 4.986833 14.384305 4.326838 24 C 2.448988 6.709383 8.678413 5.391740 5.484822 25 C 6.430962 1.323532 1.353616 11.833131 4.039376 26 C 3.734773 7.909868 9.799259 4.832232 6.781736 27 C 2.828015 6.495895 8.632072 4.832473 5.530532 28 C 4.870194 8.771884 10.743102 3.509821 7.876742 29 C 4.212124 7.516035 9.685911 3.509863 6.824117 30 C 5.063493 8.598361 10.693828 2.592089 7.897773 31 C 6.457885 9.733022 11.845858 1.163537 9.214009 32 H 3.327940 4.925402 5.933571 10.930002 2.141519 33 H 2.999414 2.717553 4.209045 9.418653 2.165580 34 H 4.022875 3.298845 3.917527 11.048560 2.202772 35 H 2.764391 5.292331 7.051425 9.268775 2.819095 36 H 4.039514 5.460202 6.747541 11.021581 2.763157 37 H 3.252130 6.374535 7.830165 10.137758 3.497060 38 H 3.752386 1.945245 4.033683 9.615358 1.929747 39 H 5.199069 3.496014 4.751673 11.357904 2.709197 40 H 7.576659 5.867247 5.274360 15.005374 4.724256 41 H 7.518833 5.168709 5.456815 13.820763 4.711593 42 H 6.403153 3.227062 2.154185 12.973358 3.908264 43 H 3.358842 7.255793 8.682584 7.738167 5.766170 44 H 7.142394 2.102567 2.149676 12.020236 4.873402 45 H 4.093872 8.330755 10.071751 5.636194 7.082065 46 H 2.452308 5.728281 7.917497 5.653417 4.738602 47 H 5.836971 9.733170 11.646033 3.491063 8.862112 48 H 4.845919 7.644762 9.863937 3.491080 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665179 4.404090 5.861207 4.277685 2.217227 19 C 4.445685 4.370793 2.449858 4.851557 5.829179 20 C 4.740726 4.792098 2.440267 4.674959 6.151928 21 C 4.803775 2.523864 3.402076 5.991570 5.401065 22 C 3.912915 4.503772 6.154459 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522071 24 C 4.924541 5.527743 6.982611 5.318035 3.578032 25 C 5.570237 3.465703 4.006481 6.469738 6.135883 26 C 6.153970 6.680269 8.288281 6.583090 4.722118 27 C 5.200663 5.763242 6.971326 5.365757 4.115779 28 C 7.344228 7.807086 9.382639 7.655740 5.970268 29 C 6.562275 7.035401 8.236765 6.632458 5.501297 30 C 7.522330 7.964608 9.362876 7.679859 6.298507 31 C 8.895492 9.287338 10.656649 8.982933 7.708701 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188008 2.618009 34 H 2.745431 1.088792 2.861021 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418239 2.703085 3.786090 3.728873 39 H 3.745979 3.881371 2.131164 3.614702 4.907392 40 H 5.161761 5.049966 3.426967 5.636355 6.479507 41 H 5.623911 5.704604 3.426535 5.379791 7.007018 42 H 4.969445 2.862397 3.711547 6.238404 5.568327 43 H 4.949659 5.364119 7.153275 5.830696 3.498204 44 H 6.419485 4.448450 4.798537 7.183221 6.978359 45 H 6.339655 6.867086 8.570004 6.883415 4.849157 46 H 4.546963 5.148534 6.111441 4.615926 3.709009 47 H 8.285560 8.718969 10.374756 8.627720 6.868256 48 H 7.027566 7.463053 8.476443 6.967854 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439883 4.090424 6.840402 4.147326 4.709925 22 C 6.648542 7.243173 1.373374 8.011387 8.523861 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602937 4.080648 7.279569 5.198215 4.728668 26 C 9.106649 9.076555 2.508199 10.473416 10.449416 27 C 8.053498 7.460823 2.478564 9.350570 8.835531 28 C 10.293005 10.057125 3.777475 11.649526 11.440027 29 C 9.369792 8.619522 3.758545 10.646600 9.979894 30 C 10.414192 9.856198 4.267154 11.731564 11.230806 31 C 11.753782 11.065043 5.695680 13.054218 12.426721 32 H 2.755101 3.857033 4.315347 3.989171 4.830323 33 H 4.123340 4.468693 3.612849 5.446800 5.718615 34 H 2.909151 4.161202 4.713766 4.189098 5.155995 35 H 4.550838 3.809538 4.075212 5.572525 4.968489 36 H 3.362115 2.986567 5.339829 4.148933 3.837229 37 H 4.552747 4.616870 4.323526 5.521843 5.572830 38 H 3.982395 2.866164 4.858445 5.029616 4.178627 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348064 4.591094 7.109986 3.980706 5.090002 43 H 7.567350 8.279022 2.219692 8.921956 9.548454 44 H 5.483703 4.605615 7.994937 5.958420 5.139993 45 H 9.245804 9.484214 2.740927 10.618044 10.833722 46 H 7.274672 6.488066 2.666036 8.525541 7.850909 47 H 11.234357 11.094288 4.655296 12.600708 12.476568 48 H 9.697094 8.688953 4.628184 10.915322 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711888 8.835109 0.000000 24 C 7.860318 2.536345 9.745382 0.000000 25 C 2.089828 7.649756 5.229721 8.000342 0.000000 26 C 8.956477 3.029916 11.059127 1.403616 9.169626 27 C 7.983348 3.768201 9.669932 1.403621 7.768694 28 C 10.003536 4.411547 12.148267 2.425143 10.004862 29 C 9.139223 4.951285 10.892462 2.426007 8.733188 30 C 10.088758 5.212542 12.075891 2.799651 9.809029 31 C 11.324115 6.617392 13.335236 4.228203 10.894906 32 H 4.797865 4.233765 4.857157 5.688929 5.924616 33 H 3.247279 3.775296 6.101355 4.631397 3.889952 34 H 2.645771 4.497631 5.139728 5.981864 4.132604 35 H 6.304821 4.871557 5.719306 4.864148 6.452131 36 H 5.961836 5.803184 4.322917 6.375284 6.415498 37 H 6.876190 4.697753 5.948897 5.370381 7.496880 38 H 3.671090 5.579692 5.075967 5.536586 3.129195 39 H 4.554374 7.206547 3.375023 7.309999 4.103260 40 H 4.637720 8.530782 2.164090 9.965474 5.932830 41 H 5.519932 9.390084 2.146725 9.746123 5.204033 42 H 1.080769 6.922607 4.803410 8.247900 3.149725 43 H 7.584456 1.081201 9.808002 2.945852 8.443426 44 H 3.135173 8.478633 5.778303 8.578918 1.081216 45 H 9.135423 2.738614 11.322610 2.164559 9.573058 46 H 7.325338 4.029018 8.748699 2.148149 7.001476 47 H 10.886382 5.076619 13.148525 3.409852 10.947169 48 H 9.441571 5.892847 11.027416 3.411071 8.806706 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134412 8.076452 7.512774 8.386295 33 H 5.731900 4.911328 6.825842 6.150585 7.008410 34 H 7.024879 6.428286 8.244719 7.741160 8.563315 35 H 6.187825 4.660815 7.125694 5.841453 6.979786 36 H 7.661153 6.340346 8.715528 7.574382 8.680365 37 H 6.510393 5.573748 7.606911 6.818013 7.743753 38 H 6.874898 5.163961 7.722061 6.239987 7.448566 39 H 8.704082 6.881621 9.575453 7.946373 9.241526 40 H 11.150005 10.190686 12.375513 11.514761 12.545689 41 H 11.133074 9.363958 12.047908 10.426412 11.729340 42 H 9.279405 8.531307 10.408392 9.745126 10.622681 43 H 2.927559 4.311155 4.259440 5.312248 5.292626 44 H 9.750876 8.196915 10.477826 9.042923 10.156030 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323288 3.300969 0.000000 34 H 9.926267 2.578025 1.778471 0.000000 35 H 8.219039 3.061663 4.289578 4.727718 0.000000 36 H 9.955273 2.501188 4.743114 4.520029 1.775663 37 H 9.049611 2.483866 4.905996 4.855765 1.774300 38 H 8.613761 4.033237 2.566721 3.473949 3.486974 39 H 10.381275 4.310389 4.507693 4.621279 3.491033 40 H 13.895337 4.521077 6.125989 4.662508 6.452576 41 H 12.859452 5.808584 6.569947 6.159442 5.525947 42 H 11.905858 4.726932 3.641036 2.544233 6.711957 43 H 6.626649 5.172323 4.590765 5.263119 5.934277 44 H 11.147585 6.857711 4.779915 5.184219 7.047453 45 H 4.583081 6.842652 5.943511 7.047754 6.647677 46 H 4.597639 5.563053 4.413193 5.916059 3.817466 47 H 2.673705 8.957236 7.720726 9.090638 8.141818 48 H 2.673388 8.041602 6.637274 8.267336 6.066386 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133987 4.672332 2.394607 0.000000 40 H 4.961059 6.180682 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501089 4.303193 42 H 6.195795 7.016105 4.496695 5.224832 4.234363 43 H 6.849193 5.674896 6.556667 8.261245 9.376089 44 H 7.091684 8.242643 3.647938 4.459918 6.724304 45 H 7.970170 6.712381 7.409577 9.223241 11.207161 46 H 5.513670 4.974347 4.243059 5.854099 9.416332 47 H 9.700439 8.515548 8.757580 10.637841 13.290391 48 H 7.821874 7.237567 6.324937 7.910481 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989732 0.000000 43 H 10.432976 7.587227 0.000000 44 H 5.409178 4.166875 9.274824 0.000000 45 H 11.589703 9.337860 2.281219 10.236672 0.000000 46 H 8.334680 7.935919 4.777599 7.401182 4.298878 47 H 13.105062 11.246652 4.716157 11.429293 2.459446 48 H 10.351901 10.136556 6.332091 8.996123 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700925546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158339775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3129 593. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001219 -0.000001671 -0.000001473 2 9 0.000000764 -0.000001211 0.000001061 3 9 -0.000000741 0.000000871 0.000002680 4 8 -0.000000672 0.000000625 0.000000450 5 7 0.000000255 -0.000000460 0.000002502 6 7 0.000000096 -0.000000165 -0.000001415 7 7 -0.000000292 0.000000007 0.000002482 8 7 0.000000209 -0.000000634 0.000003909 9 7 -0.000000933 0.000001199 -0.000003366 10 6 0.000000012 -0.000000052 0.000000721 11 6 0.000000191 -0.000000261 -0.000000656 12 6 0.000000577 -0.000000625 0.000001214 13 6 -0.000000159 0.000000275 0.000000911 14 6 -0.000000413 0.000000487 -0.000001251 15 6 0.000000487 -0.000000635 -0.000001018 16 6 0.000000193 -0.000000377 0.000001348 17 6 -0.000000752 0.000001121 0.000001579 18 6 0.000000299 -0.000000724 -0.000001832 19 6 0.000000131 -0.000000170 0.000001886 20 6 -0.000001018 0.000001326 0.000002046 21 6 0.000000732 -0.000000951 0.000003198 22 6 0.000001182 -0.000001651 -0.000001787 23 6 -0.000000393 0.000000716 0.000002192 24 6 0.000000267 -0.000000261 -0.000002201 25 6 -0.000000151 0.000000499 0.000004001 26 6 0.000000871 -0.000000757 -0.000002745 27 6 -0.000000360 0.000000693 -0.000002189 28 6 0.000000276 -0.000000400 -0.000003113 29 6 -0.000000625 0.000000964 -0.000002134 30 6 -0.000000355 0.000000497 -0.000002845 31 6 -0.000000515 0.000000925 -0.000003147 32 1 0.000000616 -0.000000735 -0.000000595 33 1 0.000000535 -0.000000788 0.000000909 34 1 0.000000910 -0.000001352 0.000001070 35 1 -0.000000719 0.000001101 -0.000001328 36 1 -0.000000570 0.000000843 -0.000000883 37 1 -0.000000231 0.000000377 -0.000002093 38 1 -0.000000627 0.000000887 0.000001283 39 1 -0.000001138 0.000001616 0.000001375 40 1 0.000000461 -0.000000690 0.000002017 41 1 -0.000001479 0.000002007 0.000002251 42 1 0.000001028 -0.000001445 0.000003045 43 1 0.000001591 -0.000002114 -0.000002224 44 1 -0.000000582 0.000000713 0.000004220 45 1 0.000001056 -0.000001470 -0.000003030 46 1 -0.000000639 0.000000943 -0.000001440 47 1 0.000000571 -0.000000751 -0.000003580 48 1 -0.000001167 0.000001655 -0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000055 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= 3.14D-11 DEPred=-1.82D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.36869714D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 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 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.163083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632821 2.627172 2 9 0 -3.562658 -1.018490 1.751312 3 9 0 -6.953596 -0.906293 -1.480978 4 8 0 -0.769911 0.275782 -1.203426 5 7 0 -2.139030 1.986199 0.764119 6 7 0 1.556387 -1.068331 0.257609 7 7 0 -1.855443 2.696734 -0.349201 8 7 0 -3.726635 3.486167 0.631562 9 7 0 8.613792 0.927605 -1.746020 10 6 0 -1.497873 -0.216084 -0.101659 11 6 0 -0.873044 -1.582438 0.305178 12 6 0 -1.382056 0.793755 1.068243 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802266 -2.536159 -0.888734 15 6 0 0.489371 -1.405813 0.914329 16 6 0 -3.934346 -0.803631 0.467658 17 6 0 -3.417775 -0.208028 -1.772168 18 6 0 2.655988 -0.964109 1.077921 19 6 0 -5.274484 -0.974165 0.158690 20 6 0 -4.752318 -0.367969 -2.134246 21 6 0 -3.261180 2.458891 1.325360 22 6 0 2.411948 -1.233514 2.402316 23 6 0 -5.660323 -0.748647 -1.156132 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584686 -0.383282 26 6 0 5.139643 -0.644994 1.221754 27 6 0 3.983037 -0.109359 -0.833001 28 6 0 6.342570 -0.258822 0.652476 29 6 0 5.180578 0.277971 -1.414134 30 6 0 6.367993 0.206195 -0.671367 31 6 0 7.605735 0.603621 -1.263659 32 1 0 -1.530982 -2.008817 1.069288 33 1 0 -0.331579 1.063812 1.198866 34 1 0 -1.765727 0.383487 2.000951 35 1 0 -0.133832 -2.135176 -1.652070 36 1 0 -1.794024 -2.674814 -1.327210 37 1 0 -0.424425 -3.511166 -0.570243 38 1 0 -0.985533 1.225415 -1.277888 39 1 0 -2.686377 0.083482 -2.517743 40 1 0 -5.988708 -1.269851 0.918427 41 1 0 -5.088747 -0.202513 -3.151994 42 1 0 -3.687305 2.036024 2.224060 43 1 0 3.095250 -1.209152 3.239872 44 1 0 -2.900759 4.328124 -1.165698 45 1 0 5.137259 -1.017324 2.241166 46 1 0 3.057603 -0.056058 -1.396327 47 1 0 7.264185 -0.319541 1.222264 48 1 0 5.204252 0.637708 -2.437847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545616 4.266738 6.301769 0.000000 5 N 4.998353 3.468346 6.048720 2.944698 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821080 7 N 5.869771 4.596698 6.344595 2.787309 1.350838 8 N 7.094593 4.644638 5.845495 4.734551 2.188142 9 N 9.345221 12.817353 15.677276 9.421951 11.092547 10 C 3.815774 2.888026 5.669552 1.409167 2.451673 11 C 2.840275 3.105376 6.373432 2.395726 3.814251 12 C 3.593742 2.916477 6.358518 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423564 2.826792 14 C 3.952741 4.110100 6.391093 2.829680 4.997057 15 C 1.749178 4.155659 7.834844 2.983025 4.293809 16 C 5.235033 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751131 3.589230 18 C 2.536732 6.255235 9.944617 4.298681 5.638704 19 C 6.554761 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140097 4.557619 21 C 5.884030 3.516319 5.730090 4.167391 1.340764 22 C 1.712524 6.013813 10.143986 5.040196 5.810476 23 C 7.505985 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623859 11.078869 5.079830 6.603937 25 C 7.016568 5.125748 6.190784 3.986418 2.087559 26 C 4.702747 8.726395 12.394332 6.453848 7.753172 27 C 4.966850 8.027621 10.984759 4.782893 6.664973 28 C 6.077123 9.994902 13.481798 7.370045 8.774401 29 C 6.285555 9.388558 12.192011 5.954219 7.825566 30 C 6.759502 10.295001 13.392454 7.158044 8.808999 31 C 8.184046 11.681365 14.639029 8.382276 10.049072 32 H 2.797424 2.360849 6.092959 3.311170 4.052530 33 H 3.241533 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292776 6.379761 3.357273 2.058590 35 H 4.400746 4.958512 6.931710 2.533495 5.181169 36 H 4.822397 3.917750 5.456417 3.125723 5.120324 37 H 3.893450 4.631582 7.088362 3.855030 5.911126 38 H 5.145138 4.566479 6.340600 0.976647 2.465591 39 H 6.426997 4.495224 4.501521 2.331791 3.832823 40 H 6.972945 2.577324 2.611576 5.841839 5.044372 41 H 8.347116 5.199729 2.601012 4.762145 5.369099 42 H 5.780844 3.093394 5.749191 4.832940 2.128631 43 H 2.449393 6.824947 11.106640 6.073500 6.613419 44 H 7.958243 6.126446 6.627520 4.578582 3.128744 45 H 4.435290 8.713696 12.651302 6.959310 8.009194 46 H 4.893371 7.393359 10.047595 3.846712 5.986930 47 H 6.780743 10.862271 14.484374 8.413387 9.692615 48 H 7.109459 9.856508 12.292794 6.111089 8.123718 6 7 8 9 10 6 N 0.000000 7 N 5.117081 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709146 12.825181 0.000000 10 C 3.191223 2.945105 4.383110 10.308138 0.000000 11 C 2.483687 4.438990 5.825827 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385324 1.549793 13 C 4.631442 3.311421 4.125873 11.733496 1.531781 14 C 3.005306 5.365021 6.865249 10.069495 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529195 16 C 5.501121 4.152307 4.297950 12.858978 2.570163 17 C 5.440809 3.592125 4.418188 12.085071 2.544934 18 C 1.375826 5.982596 7.793720 6.859202 4.382409 19 C 6.832236 5.042152 4.744893 14.146690 3.860733 20 C 6.783158 4.579375 4.853460 13.434363 3.840038 21 C 6.065504 2.199277 1.324123 12.360953 3.507296 22 C 2.314959 6.420928 7.943120 7.768011 4.753078 23 C 7.360826 5.196046 4.986847 14.384302 4.326838 24 C 2.448989 6.709375 8.678399 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833097 4.039381 26 C 3.734771 7.909884 9.799270 4.832232 6.781740 27 C 2.828019 6.495851 8.632022 4.832472 5.530518 28 C 4.870192 8.771892 10.743103 3.509821 7.876743 29 C 4.212127 7.515989 9.685857 3.509862 6.824103 30 C 5.063493 8.598341 10.693799 2.592089 7.897767 31 C 6.457886 9.732997 11.845824 1.163537 9.214002 32 H 3.327940 4.925403 5.933577 10.930003 2.141519 33 H 2.999402 2.717556 4.209043 9.418629 2.165580 34 H 4.022867 3.298845 3.917526 11.048541 2.202771 35 H 2.764394 5.292331 7.051433 9.268785 2.819095 36 H 4.039516 5.460201 6.747551 11.021591 2.763156 37 H 3.252137 6.374535 7.830172 10.137776 3.497060 38 H 3.752383 1.945246 4.033688 9.615345 1.929747 39 H 5.199067 3.496014 4.751686 11.357901 2.709196 40 H 7.576658 5.867244 5.274369 15.005369 4.724257 41 H 7.518832 5.168708 5.456831 13.820763 4.711592 42 H 6.403145 3.227062 2.154185 12.973324 3.908270 43 H 3.358843 7.255808 8.682593 7.738162 5.766177 44 H 7.142387 2.102567 2.149676 12.020199 4.873407 45 H 4.093866 8.330793 10.071786 5.636195 7.082075 46 H 2.452316 5.728207 7.917422 5.653416 4.738579 47 H 5.836969 9.733192 11.646049 3.491064 8.862118 48 H 4.845923 7.644692 9.863860 3.491078 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829180 20 C 4.740726 4.792097 2.440266 4.674961 6.151929 21 C 4.803779 2.523864 3.402085 5.991577 5.401066 22 C 3.912916 4.503780 6.154463 4.781116 2.437231 23 C 5.074315 5.062649 2.795194 5.183379 6.522071 24 C 4.924542 5.527734 6.982610 5.318038 3.578032 25 C 5.570242 3.465703 4.006490 6.469745 6.135885 26 C 6.153967 6.680278 8.288284 6.583080 4.722116 27 C 5.200667 5.763208 6.971317 5.365780 4.115781 28 C 7.344226 7.807088 9.382640 7.655734 5.970267 29 C 6.562278 7.035367 8.236756 6.632480 5.501299 30 C 7.522331 7.964592 9.362872 7.679867 6.298507 31 C 8.895493 9.287319 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638671 2.154754 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187696 3.522249 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418241 2.703083 3.786089 3.728876 39 H 3.745977 3.881370 2.131164 3.614700 4.907391 40 H 5.161764 5.049966 3.426967 5.636360 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969451 2.862398 3.711558 6.238413 5.568327 43 H 4.949660 5.364129 7.153280 5.830692 3.498204 44 H 6.419489 4.448451 4.798545 7.183228 6.978361 45 H 6.339648 6.867112 8.570010 6.883392 4.849152 46 H 4.546970 5.148481 6.111426 4.615965 3.709014 47 H 8.285557 8.718981 10.374761 8.627707 6.868254 48 H 7.027571 7.463006 8.476430 6.967886 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439891 4.090435 6.840396 4.147335 4.709936 22 C 6.648545 7.243176 1.373374 8.011389 8.523864 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232388 9.085560 25 C 4.602944 4.080659 7.279566 5.198222 4.728679 26 C 9.106651 9.076558 2.508199 10.473418 10.449419 27 C 8.053489 7.460817 2.478564 9.350564 8.835527 28 C 10.293006 10.057127 3.777475 11.649527 11.440029 29 C 9.369784 8.619516 3.758545 10.646593 9.979891 30 C 10.414188 9.856196 4.267154 11.731560 11.230805 31 C 11.753777 11.065040 5.695680 13.054214 12.426720 32 H 2.755102 3.857032 4.315345 3.989173 4.830322 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909149 4.161200 4.713763 4.189096 5.155993 35 H 4.550842 3.809541 4.075211 5.572530 4.968493 36 H 3.362120 2.986567 5.339829 4.148940 3.837231 37 H 4.552750 4.616870 4.323527 5.521846 5.572832 38 H 3.982394 2.866161 4.858449 5.029613 4.178623 39 H 3.355147 1.084345 6.524347 3.870427 2.149184 40 H 2.154288 3.869944 8.651571 1.083857 3.414801 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348077 4.591106 7.109979 3.980720 5.090016 43 H 7.567354 8.279027 2.219691 8.921959 9.548458 44 H 5.483709 4.605626 7.994936 5.958427 5.140004 45 H 9.245810 9.484219 2.740926 10.618048 10.833726 46 H 7.274658 6.488056 2.666038 8.525530 7.850902 47 H 11.234361 11.094292 4.655296 12.600712 12.476572 48 H 9.697081 8.688944 4.628185 10.915312 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711898 8.835112 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649765 5.229729 8.000330 0.000000 26 C 8.956486 3.029918 11.059129 1.403617 9.169640 27 C 7.983302 3.768199 9.669927 1.403621 7.768644 28 C 10.003536 4.411548 12.148268 2.425143 10.004866 29 C 9.139174 4.951282 10.892458 2.426007 8.733135 30 C 10.088732 5.212541 12.075889 2.799650 9.809003 31 C 11.324084 6.617390 13.335234 4.228202 10.894875 32 H 4.797871 4.233764 4.857157 5.688929 5.924621 33 H 3.247277 3.775306 6.101355 4.631386 3.889951 34 H 2.645771 4.497638 5.139726 5.981855 4.132603 35 H 6.304827 4.871554 5.719311 4.864150 6.452138 36 H 5.961845 5.803181 4.322922 6.375287 6.415506 37 H 6.876196 4.697746 5.948900 5.370388 7.496887 38 H 3.671094 5.579705 5.075964 5.536585 3.129200 39 H 4.554383 7.206550 3.375023 7.309999 4.103272 40 H 4.637727 8.530784 2.164090 9.965472 5.932835 41 H 5.519943 9.390087 2.146725 9.746124 5.204044 42 H 1.080769 6.922611 4.803424 8.247885 3.149725 43 H 7.584464 1.081201 9.808006 2.945851 8.443438 44 H 3.135173 8.478643 5.778312 8.578907 1.081216 45 H 9.135455 2.738617 11.322614 2.164558 9.573096 46 H 7.325268 4.029015 8.748691 2.148149 7.001399 47 H 10.886395 5.076620 13.148528 3.409852 10.947189 48 H 9.441502 5.892844 11.027409 3.411071 8.806628 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076449 7.512777 8.386296 33 H 5.731911 4.911286 6.825845 6.150544 7.008390 34 H 7.024888 6.428255 8.244721 7.741130 8.563300 35 H 6.187814 4.660839 7.125687 5.841477 6.979794 36 H 7.661144 6.340366 8.715523 7.574402 8.680372 37 H 6.510380 5.573783 7.606905 6.818047 7.743768 38 H 6.874912 5.163936 7.722069 6.239963 7.448558 39 H 8.704085 6.881615 9.575455 7.946367 9.241524 40 H 11.150007 10.190679 12.375513 11.514753 12.545685 41 H 11.133077 9.363956 12.047911 10.426411 11.729340 42 H 9.279412 8.531263 10.408391 9.745079 10.622655 43 H 2.927562 4.311149 4.259440 5.312241 5.292622 44 H 9.750892 8.196865 10.477832 9.042868 10.156004 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300970 0.000000 34 H 9.926249 2.578027 1.778472 0.000000 35 H 8.219049 3.061663 4.289576 4.727717 0.000000 36 H 9.955282 2.501188 4.743113 4.520029 1.775664 37 H 9.049627 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566725 3.473950 3.486973 39 H 10.381273 4.310387 4.507693 4.621276 3.491034 40 H 13.895333 4.521079 6.125988 4.662506 6.452582 41 H 12.859452 5.808584 6.569947 6.159440 5.525951 42 H 11.905827 4.726941 3.641033 2.544233 6.711964 43 H 6.626644 5.172323 4.590777 5.263128 5.934272 44 H 11.147553 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943543 7.047778 6.647652 46 H 4.597639 5.563060 4.413127 5.916013 3.817511 47 H 2.673705 8.957232 7.720741 9.090649 8.141805 48 H 2.673388 8.041608 6.637218 8.267294 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133984 4.672330 2.394603 0.000000 40 H 4.961066 6.180686 6.006822 4.954207 0.000000 41 H 4.505253 6.274434 4.731556 2.501090 4.303193 42 H 6.195807 7.016113 4.496699 5.224842 4.234376 43 H 6.849190 5.674889 6.556681 8.261249 9.376091 44 H 7.091691 8.242649 3.647942 4.459930 6.724309 45 H 7.970148 6.712346 7.409601 9.223245 11.207165 46 H 5.513705 4.974405 4.243011 5.854088 9.416322 47 H 9.700427 8.515531 8.757596 10.637845 13.290394 48 H 7.821904 7.237617 6.324898 7.910472 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989745 0.000000 43 H 10.432981 7.587233 0.000000 44 H 5.409190 4.166874 9.274837 0.000000 45 H 11.589706 9.337888 2.281230 10.236712 0.000000 46 H 8.334676 7.935855 4.777592 7.401102 4.298879 47 H 13.105066 11.246663 4.716160 11.429315 2.459447 48 H 10.351898 10.136491 6.332083 8.996040 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697740040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155154793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001280 -0.000001863 -0.000001260 2 9 0.000000904 -0.000001215 0.000000988 3 9 -0.000000645 0.000000886 0.000002691 4 8 -0.000000428 0.000000912 0.000000670 5 7 0.000000375 -0.000000653 0.000002211 6 7 0.000000321 -0.000000169 -0.000001335 7 7 -0.000000017 0.000000430 0.000002868 8 7 0.000000365 -0.000000328 0.000004262 9 7 -0.000000796 0.000001234 -0.000003399 10 6 -0.000000117 0.000000117 0.000000466 11 6 0.000000105 -0.000000209 -0.000000601 12 6 0.000000453 -0.000000821 0.000001183 13 6 -0.000000274 0.000000240 0.000001349 14 6 -0.000000360 0.000000613 -0.000001270 15 6 0.000000456 -0.000000519 -0.000001242 16 6 0.000000285 -0.000000341 0.000001317 17 6 -0.000000840 0.000001108 0.000001451 18 6 0.000000666 -0.000000701 -0.000001978 19 6 0.000000087 -0.000000189 0.000001858 20 6 -0.000000962 0.000001352 0.000001972 21 6 0.000000481 -0.000000905 0.000003150 22 6 0.000001145 -0.000001419 -0.000002073 23 6 -0.000000630 0.000000656 0.000002206 24 6 0.000000261 -0.000000334 -0.000002156 25 6 -0.000000332 -0.000000094 0.000003403 26 6 0.000000202 -0.000000760 -0.000002906 27 6 -0.000000448 0.000000422 -0.000001551 28 6 0.000000303 -0.000000450 -0.000002858 29 6 -0.000000917 0.000000985 -0.000002412 30 6 -0.000000373 0.000000466 -0.000002761 31 6 -0.000000242 0.000001010 -0.000003327 32 1 0.000000469 -0.000000740 -0.000000548 33 1 0.000000588 -0.000000817 0.000000864 34 1 0.000000972 -0.000001362 0.000001139 35 1 -0.000000754 0.000001054 -0.000001305 36 1 -0.000000587 0.000000840 -0.000000893 37 1 -0.000000209 0.000000343 -0.000002076 38 1 -0.000000579 0.000000747 0.000001324 39 1 -0.000001211 0.000001608 0.000001320 40 1 0.000000449 -0.000000686 0.000001988 41 1 -0.000001461 0.000002005 0.000002295 42 1 0.000001038 -0.000001574 0.000003113 43 1 0.000001486 -0.000002108 -0.000002217 44 1 -0.000000587 0.000000737 0.000004248 45 1 0.000001109 -0.000001371 -0.000003090 46 1 -0.000000609 0.000000926 -0.000001458 47 1 0.000000660 -0.000000702 -0.000003588 48 1 -0.000001081 0.000001642 -0.000002035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004262 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000073 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= -2.41D-11 DEPred=-1.16D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-9.12061130D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 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2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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D83 3.13573 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D84 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12643 0.00000 0.00000 -0.00001 -0.00001 -3.12644 D87 3.13052 0.00000 0.00000 0.00001 0.00001 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96781 -0.00000 0.00000 -0.00006 -0.00006 -2.96787 D90 0.17582 -0.00000 0.00000 -0.00006 -0.00006 0.17575 D91 0.18833 -0.00000 0.00000 -0.00007 -0.00007 0.18827 D92 -2.95123 -0.00000 0.00000 -0.00007 -0.00007 -2.95129 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.532847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632784 2.627171 2 9 0 -3.562661 -1.018524 1.751296 3 9 0 -6.953583 -0.906303 -1.481011 4 8 0 -0.769907 0.275823 -1.203400 5 7 0 -2.139057 1.986196 0.764158 6 7 0 1.556395 -1.068326 0.257604 7 7 0 -1.855465 2.696753 -0.349147 8 7 0 -3.726686 3.486139 0.631599 9 7 0 8.613818 0.927521 -1.746050 10 6 0 -1.497875 -0.216067 -0.101648 11 6 0 -0.873038 -1.582422 0.305171 12 6 0 -1.382073 0.793755 1.068270 13 6 0 -2.971754 -0.418641 -0.466335 14 6 0 -0.802254 -2.536127 -0.888754 15 6 0 0.489376 -1.405796 0.914323 16 6 0 -3.934345 -0.803646 0.467644 17 6 0 -3.417768 -0.207998 -1.772168 18 6 0 2.655994 -0.964093 1.077919 19 6 0 -5.274480 -0.974188 0.158665 20 6 0 -4.752307 -0.367945 -2.134256 21 6 0 -3.261223 2.458860 1.325389 22 6 0 2.411947 -1.233477 2.402316 23 6 0 -5.660314 -0.748649 -1.156154 24 6 0 3.943147 -0.572107 0.491541 25 6 0 -2.836358 3.584686 -0.383232 26 6 0 5.139639 -0.644914 1.221777 27 6 0 3.983063 -0.109457 -0.833040 28 6 0 6.342570 -0.258764 0.652492 29 6 0 5.180608 0.277852 -1.414180 30 6 0 6.368010 0.206153 -0.671386 31 6 0 7.605757 0.603556 -1.263684 32 1 0 -1.530974 -2.008815 1.069275 33 1 0 -0.331600 1.063819 1.198901 34 1 0 -1.765744 0.383471 2.000971 35 1 0 -0.133826 -2.135129 -1.652086 36 1 0 -1.794012 -2.674785 -1.327229 37 1 0 -0.424404 -3.511135 -0.570277 38 1 0 -0.985535 1.225455 -1.277849 39 1 0 -2.686369 0.083532 -2.517735 40 1 0 -5.988705 -1.269893 0.918394 41 1 0 -5.088732 -0.202474 -3.152004 42 1 0 -3.687354 2.035972 2.224077 43 1 0 3.095245 -1.209111 3.239875 44 1 0 -2.900799 4.328134 -1.165639 45 1 0 5.137244 -1.017163 2.241219 46 1 0 3.057638 -0.056215 -1.396387 47 1 0 7.264175 -0.319421 1.222304 48 1 0 5.204294 0.637512 -2.437920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771160 4.686017 0.000000 4 O 4.545593 4.266736 6.301773 0.000000 5 N 4.998324 3.468347 6.048719 2.944696 0.000000 6 N 2.562171 5.332760 8.687276 3.058259 4.821106 7 N 5.869739 4.596700 6.344599 2.787308 1.350838 8 N 7.094566 4.644632 5.845471 4.734542 2.188142 9 N 9.345224 12.817377 15.677281 9.421967 11.092621 10 C 3.815759 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105371 6.373430 2.395725 3.814250 12 C 3.593715 2.916477 6.358518 2.409043 1.444791 13 C 4.998392 2.372112 4.137916 2.423566 2.826789 14 C 3.952754 4.110088 6.391083 2.829684 4.997055 15 C 1.749179 4.155660 7.834843 2.983017 4.293812 16 C 5.235029 1.353545 3.594940 3.737822 3.330795 17 C 6.233268 3.618390 3.615853 2.751136 3.589226 18 C 2.536732 6.255243 9.944618 4.298674 5.638719 19 C 6.554759 2.338538 2.347879 4.869181 4.354466 20 C 7.394405 4.115340 2.358427 4.140102 4.557615 21 C 5.884005 3.516313 5.730072 4.167384 1.340765 22 C 1.712524 6.013815 10.143985 5.040176 5.810464 23 C 7.505982 3.595308 1.342733 4.996785 4.854506 24 C 3.975730 7.623871 11.078871 5.079831 6.603971 25 C 7.016538 5.125745 6.190771 3.986410 2.087559 26 C 4.702747 8.726397 12.394330 6.453834 7.753165 27 C 4.966853 8.027649 10.984766 4.782921 6.665070 28 C 6.077123 9.994909 13.481797 7.370037 8.774412 29 C 6.285558 9.388587 12.192017 5.954247 7.825668 30 C 6.759504 10.295020 13.392457 7.158055 8.809059 31 C 8.184050 11.681387 14.639033 8.382290 10.049141 32 H 2.797428 2.360843 6.092962 3.311170 4.052527 33 H 3.241499 3.883433 7.410397 2.565951 2.075254 34 H 3.293368 2.292779 6.379764 3.357272 2.058591 35 H 4.400758 4.958500 6.931693 2.533497 5.181168 36 H 4.822407 3.917733 5.456404 3.125734 5.120321 37 H 3.893473 4.631573 7.088355 3.855032 5.911125 38 H 5.145110 4.566479 6.340605 0.976647 2.465589 39 H 6.426990 4.495224 4.501521 2.331797 3.832819 40 H 6.972945 2.577325 2.611576 5.841841 5.044373 41 H 8.347111 5.199728 2.601012 4.762150 5.369095 42 H 5.780823 3.093382 5.749166 4.832931 2.128630 43 H 2.449391 6.824947 11.106638 6.073477 6.613401 44 H 7.958212 6.126444 6.627507 4.578576 3.128744 45 H 4.435289 8.713689 12.651300 6.959285 8.009146 46 H 4.893374 7.393396 10.047605 3.846764 5.987072 47 H 6.780742 10.862272 14.484371 8.413372 9.692602 48 H 7.109463 9.856545 12.292804 6.111132 8.123857 6 7 8 9 10 6 N 0.000000 7 N 5.117104 0.000000 8 N 6.985268 2.255318 0.000000 9 N 7.602976 10.709220 12.825278 0.000000 10 C 3.191234 2.945105 4.383101 10.308161 0.000000 11 C 2.483688 4.438990 5.825819 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385381 1.549793 13 C 4.631448 3.311421 4.125856 11.733511 1.531781 14 C 3.005296 5.365022 6.865235 10.069470 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152310 4.297936 12.858996 2.570162 17 C 5.440812 3.592124 4.418164 12.085079 2.544935 18 C 1.375826 5.982605 7.793738 6.859204 4.382413 19 C 6.832240 5.042156 4.744875 14.146705 3.860733 20 C 6.783160 4.579375 4.853433 13.434368 3.840038 21 C 6.065530 2.199277 1.324123 12.361041 3.507287 22 C 2.314959 6.420908 7.943112 7.768015 4.753069 23 C 7.360829 5.196049 4.986823 14.384310 4.326838 24 C 2.448988 6.709404 8.678439 5.391741 5.484829 25 C 6.430977 1.323532 1.353617 11.833187 4.039374 26 C 3.734775 7.909869 9.799267 4.832232 6.781737 27 C 2.828012 6.495951 8.632132 4.832473 5.530550 28 C 4.870195 8.771895 10.743121 3.509821 7.876746 29 C 4.212122 7.516096 9.685979 3.509863 6.824135 30 C 5.063492 8.598399 10.693875 2.592090 7.897785 31 C 6.457885 9.733066 11.845912 1.163537 9.214023 32 H 3.327939 4.925402 5.933568 10.930001 2.141519 33 H 2.999435 2.717552 4.209046 9.418695 2.165580 34 H 4.022891 3.298845 3.917527 11.048596 2.202773 35 H 2.764386 5.292331 7.051419 9.268761 2.819093 36 H 4.039510 5.460205 6.747533 11.021568 2.763158 37 H 3.252118 6.374536 7.830160 10.137730 3.497060 38 H 3.752394 1.945246 4.033681 9.615381 1.929747 39 H 5.199070 3.496012 4.751662 11.357907 2.709198 40 H 7.576662 5.867249 5.274355 15.005385 4.724256 41 H 7.518832 5.168707 5.456802 13.820762 4.711593 42 H 6.403170 3.227062 2.154186 12.973412 3.908260 43 H 3.358842 7.255783 8.682581 7.738172 5.766166 44 H 7.142407 2.102567 2.149676 12.020293 4.873400 45 H 4.093876 8.330735 10.071735 5.636194 7.082061 46 H 2.452302 5.728361 7.917578 5.653418 4.738628 47 H 5.836973 9.733170 11.646040 3.491064 8.862113 48 H 4.845915 7.644844 9.864026 3.491080 7.148834 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489387 0.000000 16 C 3.162988 3.070265 1.395395 3.827702 4.486805 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665179 4.404101 5.861210 4.277683 2.217227 19 C 4.445684 4.370793 2.449858 4.851551 5.829180 20 C 4.740727 4.792097 2.440266 4.674956 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401068 22 C 3.912915 4.503770 6.154458 4.781122 2.437230 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527763 6.982616 5.318028 3.578032 25 C 5.570236 3.465702 4.006477 6.469735 6.135883 26 C 6.153972 6.680275 8.288282 6.583093 4.722119 27 C 5.200661 5.763286 6.971337 5.365734 4.115777 28 C 7.344229 7.807099 9.382642 7.655739 5.970269 29 C 6.562272 7.035446 8.236778 6.632434 5.501295 30 C 7.522330 7.964639 9.362884 7.679846 6.298507 31 C 8.895492 9.287372 10.656659 8.982919 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187698 3.522239 1.090996 2.739848 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418239 2.703085 3.786091 3.728869 39 H 3.745981 3.881370 2.131165 3.614704 4.907391 40 H 5.161760 5.049967 3.426967 5.636347 6.479508 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969442 2.862396 3.711540 6.238398 5.568330 43 H 4.949659 5.364115 7.153273 5.830699 3.498204 44 H 6.419484 4.448450 4.798534 7.183219 6.978359 45 H 6.339660 6.867076 8.570001 6.883431 4.849161 46 H 4.546958 5.148594 6.111458 4.615889 3.709005 47 H 8.285562 8.718974 10.374757 8.627724 6.868257 48 H 7.027561 7.463110 8.476459 6.967820 6.135396 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439878 4.090416 6.840417 4.147320 4.709915 22 C 6.648544 7.243169 1.373374 8.011389 8.523859 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709735 1.467738 9.232395 9.085561 25 C 4.602936 4.080641 7.279579 5.198213 4.728661 26 C 9.106651 9.076553 2.508199 10.473419 10.449415 27 C 8.053511 7.460829 2.478564 9.350580 8.835535 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369806 8.619528 3.758545 10.646610 9.979898 30 C 10.414202 9.856201 4.267154 11.731571 11.230807 31 C 11.753794 11.065047 5.695681 13.054227 12.426723 32 H 2.755102 3.857037 4.315347 3.989173 4.830327 33 H 4.123341 4.468692 3.612863 5.446800 5.718614 34 H 2.909152 4.161202 4.713780 4.189099 5.155995 35 H 4.550830 3.809531 4.075211 5.572515 4.968480 36 H 3.362106 2.986568 5.339827 4.148923 3.837227 37 H 4.552743 4.616870 4.323519 5.521838 5.572829 38 H 3.982395 2.866164 4.858446 5.029617 4.178627 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348057 4.591084 7.110002 3.980698 5.089991 43 H 7.567351 8.279018 2.219692 8.921958 9.548451 44 H 5.483702 4.605609 7.994946 5.958419 5.139986 45 H 9.245804 9.484211 2.740928 10.618044 10.833720 46 H 7.274689 6.488076 2.666036 8.525553 7.850916 47 H 11.234360 11.094286 4.655296 12.600711 12.476566 48 H 9.697111 8.688962 4.628184 10.915335 10.011846 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711879 8.835110 0.000000 24 C 7.860344 2.536345 9.745385 0.000000 25 C 2.089828 7.649750 5.229716 8.000365 0.000000 26 C 8.956486 3.029915 11.059128 1.403616 9.169629 27 C 7.983405 3.768203 9.669938 1.403621 7.768753 28 C 10.003556 4.411547 12.148268 2.425144 10.004876 29 C 9.139286 4.951287 10.892468 2.426007 8.733254 30 C 10.088802 5.212544 12.075895 2.799652 9.809072 31 C 11.324165 6.617395 13.335241 4.228204 10.894957 32 H 4.797862 4.233765 4.857160 5.688928 5.924614 33 H 3.247281 3.775292 6.101354 4.631422 3.889952 34 H 2.645772 4.497633 5.139728 5.981885 4.132604 35 H 6.304816 4.871561 5.719296 4.864142 6.452127 36 H 5.961828 5.803186 4.322910 6.375278 6.415495 37 H 6.876186 4.697757 5.948894 5.370367 7.496878 38 H 3.671089 5.579682 5.075968 5.536594 3.129193 39 H 4.554365 7.206542 3.375023 7.309999 4.103252 40 H 4.637715 8.530786 2.164090 9.965480 5.932829 41 H 5.519921 9.390081 2.146725 9.746121 5.204024 42 H 1.080769 6.922611 4.803399 8.247927 3.149725 43 H 7.584455 1.081201 9.808002 2.945854 8.443418 44 H 3.135173 8.478626 5.778299 8.578940 1.081216 45 H 9.135411 2.738611 11.322610 2.164559 9.573039 46 H 7.325413 4.029021 8.748707 2.148148 7.001559 47 H 10.886390 5.076618 13.148525 3.409852 10.947171 48 H 9.441652 5.892850 11.027424 3.411072 8.806796 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717224 2.451728 2.451547 1.428553 32 H 6.810327 6.134409 8.076452 7.512770 8.386294 33 H 5.731906 4.911382 6.825858 6.150640 7.008447 34 H 7.024887 6.428327 8.244733 7.741202 8.563346 35 H 6.187831 4.660790 7.125695 5.841428 6.979774 36 H 7.661157 6.340326 8.715528 7.574361 8.680354 37 H 6.510395 5.573708 7.606906 6.817972 7.743729 38 H 6.874894 5.163992 7.722063 6.240020 7.448584 39 H 8.704079 6.881626 9.575451 7.946377 9.241527 40 H 11.150008 10.190697 12.375518 11.514771 12.545698 41 H 11.133072 9.363958 12.047905 10.426412 11.729339 42 H 9.279417 8.531362 10.408414 9.745186 10.622725 43 H 2.927556 4.311160 4.259440 5.312253 5.292629 44 H 9.750878 8.196975 10.477839 9.042991 10.156074 45 H 1.085282 3.406923 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323329 3.300967 0.000000 34 H 9.926301 2.578024 1.778471 0.000000 35 H 8.219026 3.061663 4.289582 4.727719 0.000000 36 H 9.955261 2.501187 4.743116 4.520027 1.775663 37 H 9.049584 2.483867 4.905998 4.855766 1.774300 38 H 8.613783 4.033237 2.566720 3.473949 3.486974 39 H 10.381278 4.310394 4.507692 4.621279 3.491029 40 H 13.895347 4.521077 6.125989 4.662508 6.452566 41 H 12.859451 5.808589 6.569945 6.159442 5.525939 42 H 11.905908 4.726928 3.641038 2.544233 6.711951 43 H 6.626653 5.172324 4.590757 5.263119 5.934281 44 H 11.147637 6.857710 4.779915 5.184220 7.047449 45 H 4.583081 6.842657 5.943498 7.047747 6.647695 46 H 4.597640 5.563048 4.413268 5.916112 3.817422 47 H 2.673706 8.957238 7.720732 9.090645 8.141826 48 H 2.673389 8.041598 6.637343 8.267389 6.066349 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133994 4.672335 2.394607 0.000000 40 H 4.961047 6.180676 6.006826 4.954207 0.000000 41 H 4.505252 6.274433 4.731560 2.501088 4.303193 42 H 6.195784 7.016100 4.496693 5.224823 4.234356 43 H 6.849196 5.674901 6.556654 8.261239 9.376093 44 H 7.091682 8.242641 3.647937 4.459910 6.724304 45 H 7.970185 6.712401 7.409561 9.223237 11.207162 46 H 5.513638 4.974289 4.243110 5.854107 9.416345 47 H 9.700444 8.515552 8.757576 10.637838 13.290395 48 H 7.821844 7.237513 6.324984 7.910488 11.840028 41 42 43 44 45 41 H 0.000000 42 H 5.989720 0.000000 43 H 10.432972 7.587230 0.000000 44 H 5.409169 4.166875 9.274814 0.000000 45 H 11.589700 9.337851 2.281210 10.236651 0.000000 46 H 8.334682 7.935989 4.777605 7.401266 4.298878 47 H 13.105058 11.246663 4.716155 11.429293 2.459445 48 H 10.351902 10.136632 6.332098 8.996217 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696682461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154096518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001199 -0.000001615 -0.000001707 2 9 0.000000735 -0.000001192 0.000001041 3 9 -0.000000698 0.000000871 0.000002707 4 8 -0.000000792 0.000000565 0.000000370 5 7 0.000000340 -0.000000555 0.000002472 6 7 -0.000000031 -0.000000166 -0.000001479 7 7 -0.000000327 -0.000000146 0.000002402 8 7 0.000000149 -0.000000606 0.000003720 9 7 -0.000000904 0.000001204 -0.000003384 10 6 0.000000180 -0.000000125 0.000000807 11 6 0.000000237 -0.000000140 -0.000000545 12 6 0.000000573 -0.000000544 0.000001193 13 6 -0.000000082 0.000000334 0.000000810 14 6 -0.000000381 0.000000414 -0.000001306 15 6 0.000000408 -0.000000715 -0.000000864 16 6 0.000000117 -0.000000442 0.000001533 17 6 -0.000000841 0.000001124 0.000001512 18 6 0.000000229 -0.000000731 -0.000001754 19 6 0.000000168 -0.000000162 0.000001909 20 6 -0.000001053 0.000001299 0.000002091 21 6 0.000000836 -0.000000885 0.000003183 22 6 0.000001225 -0.000001726 -0.000001637 23 6 -0.000000383 0.000000768 0.000002055 24 6 0.000000332 -0.000000239 -0.000002224 25 6 -0.000000226 0.000000616 0.000004302 26 6 0.000001082 -0.000000749 -0.000002709 27 6 -0.000000306 0.000000796 -0.000002400 28 6 0.000000295 -0.000000341 -0.000003271 29 6 -0.000000406 0.000000944 -0.000002006 30 6 -0.000000336 0.000000516 -0.000002911 31 6 -0.000000841 0.000000847 -0.000002987 32 1 0.000000635 -0.000000730 -0.000000620 33 1 0.000000509 -0.000000776 0.000000924 34 1 0.000000878 -0.000001364 0.000001051 35 1 -0.000000724 0.000001100 -0.000001322 36 1 -0.000000577 0.000000840 -0.000000890 37 1 -0.000000240 0.000000385 -0.000002088 38 1 -0.000000622 0.000000919 0.000001276 39 1 -0.000001086 0.000001623 0.000001387 40 1 0.000000454 -0.000000689 0.000002017 41 1 -0.000001475 0.000001999 0.000002264 42 1 0.000000992 -0.000001435 0.000003081 43 1 0.000001636 -0.000002102 -0.000002230 44 1 -0.000000557 0.000000674 0.000004216 45 1 0.000001018 -0.000001505 -0.000002989 46 1 -0.000000672 0.000000950 -0.000001428 47 1 0.000000522 -0.000000766 -0.000003598 48 1 -0.000001193 0.000001657 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004302 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000096 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= 7.82D-11 DEPred=-3.53D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.39773186D-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: 0.46174 0.53826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65199 -0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 -0.00000 0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 -0.00000 0.00000 -0.00000 2.11126 A50 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.544335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632810 2.627170 2 9 0 -3.562659 -1.018505 1.751305 3 9 0 -6.953592 -0.906294 -1.480990 4 8 0 -0.769909 0.275797 -1.203416 5 7 0 -2.139039 1.986196 0.764135 6 7 0 1.556390 -1.068330 0.257607 7 7 0 -1.855450 2.696741 -0.349179 8 7 0 -3.726652 3.486157 0.631579 9 7 0 8.613801 0.927575 -1.746032 10 6 0 -1.497873 -0.216078 -0.101655 11 6 0 -0.873042 -1.582433 0.305174 12 6 0 -1.382062 0.793754 1.068253 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802262 -2.536147 -0.888744 15 6 0 0.489373 -1.405808 0.914326 16 6 0 -3.934346 -0.803637 0.467652 17 6 0 -3.417773 -0.208015 -1.772168 18 6 0 2.655990 -0.964104 1.077920 19 6 0 -5.274482 -0.974174 0.158680 20 6 0 -4.752314 -0.367957 -2.134249 21 6 0 -3.261194 2.458879 1.325373 22 6 0 2.411947 -1.233502 2.402315 23 6 0 -5.660320 -0.748646 -1.156140 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836332 3.584686 -0.383260 26 6 0 5.139640 -0.644954 1.221766 27 6 0 3.983048 -0.109405 -0.833019 28 6 0 6.342568 -0.258791 0.652485 29 6 0 5.180590 0.277917 -1.414155 30 6 0 6.367999 0.206180 -0.671374 31 6 0 7.605742 0.603597 -1.263669 32 1 0 -1.530979 -2.008818 1.069281 33 1 0 -0.331586 1.063812 1.198880 34 1 0 -1.765733 0.383479 2.000959 35 1 0 -0.133830 -2.135158 -1.652077 36 1 0 -1.794020 -2.674802 -1.327219 37 1 0 -0.424418 -3.511155 -0.570259 38 1 0 -0.985533 1.225430 -1.277872 39 1 0 -2.686374 0.083503 -2.517739 40 1 0 -5.988707 -1.269867 0.918414 41 1 0 -5.088742 -0.202494 -3.151997 42 1 0 -3.687322 2.036004 2.224069 43 1 0 3.095248 -1.209139 3.239873 44 1 0 -2.900772 4.328129 -1.165673 45 1 0 5.137250 -1.017246 2.241192 46 1 0 3.057618 -0.056133 -1.396355 47 1 0 7.264178 -0.319478 1.222285 48 1 0 5.204270 0.637618 -2.437880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545607 4.266737 6.301771 0.000000 5 N 4.998342 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332755 8.687276 3.058257 4.821089 7 N 5.869758 4.596699 6.344596 2.787308 1.350838 8 N 7.094582 4.644638 5.845486 4.734548 2.188142 9 N 9.345222 12.817362 15.677278 9.421956 11.092573 10 C 3.815769 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814251 12 C 3.593732 2.916478 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110095 6.391090 2.829682 4.997056 15 C 1.749178 4.155658 7.834844 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233272 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255237 9.944618 4.298678 5.638709 19 C 6.554760 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140099 4.557617 21 C 5.884020 3.516319 5.730084 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040188 5.810470 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623863 11.078870 5.079830 6.603948 25 C 7.016556 5.125748 6.190779 3.986415 2.087559 26 C 4.702747 8.726394 12.394330 6.453841 7.753163 27 C 4.966852 8.027632 10.984762 4.782905 6.665013 28 C 6.077123 9.994903 13.481797 7.370040 8.774400 29 C 6.285556 9.388570 12.192013 5.954230 7.825608 30 C 6.759503 10.295008 13.392455 7.158048 8.809020 31 C 8.184048 11.681372 14.639030 8.382281 10.049096 32 H 2.797425 2.360846 6.092960 3.311170 4.052529 33 H 3.241519 3.883432 7.410397 2.565955 2.075255 34 H 3.293383 2.292777 6.379762 3.357273 2.058590 35 H 4.400750 4.958507 6.931705 2.533496 5.181169 36 H 4.822401 3.917743 5.456413 3.125727 5.120323 37 H 3.893459 4.631578 7.088360 3.855031 5.911125 38 H 5.145127 4.566480 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832821 40 H 6.972945 2.577325 2.611576 5.841840 5.044373 41 H 8.347114 5.199728 2.601012 4.762147 5.369097 42 H 5.780836 3.093392 5.749182 4.832937 2.128631 43 H 2.449392 6.824946 11.106639 6.073491 6.613411 44 H 7.958231 6.126446 6.627515 4.578579 3.128744 45 H 4.435289 8.713691 12.651301 6.959298 8.009167 46 H 4.893373 7.393375 10.047600 3.846735 5.986992 47 H 6.780742 10.862269 14.484372 8.413379 9.692602 48 H 7.109461 9.856523 12.292798 6.111107 8.123777 6 7 8 9 10 6 N 0.000000 7 N 5.117089 0.000000 8 N 6.985251 2.255318 0.000000 9 N 7.602977 10.709172 12.825215 0.000000 10 C 3.191227 2.945104 4.383107 10.308146 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571975 2.419622 3.596779 10.385345 1.549793 13 C 4.631444 3.311421 4.125867 11.733501 1.531781 14 C 3.005302 5.365021 6.865244 10.069486 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297946 12.858984 2.570162 17 C 5.440811 3.592124 4.418179 12.085074 2.544934 18 C 1.375826 5.982598 7.793725 6.859203 4.382410 19 C 6.832238 5.042154 4.744888 14.146695 3.860733 20 C 6.783159 4.579374 4.853450 13.434365 3.840038 21 C 6.065513 2.199277 1.324123 12.360984 3.507293 22 C 2.314959 6.420919 7.943115 7.768013 4.753074 23 C 7.360827 5.196047 4.986839 14.384304 4.326838 24 C 2.448988 6.709384 8.678412 5.391740 5.484823 25 C 6.430962 1.323532 1.353616 11.833128 4.039379 26 C 3.734773 7.909872 9.799261 4.832232 6.781737 27 C 2.828015 6.495892 8.632067 4.832473 5.530531 28 C 4.870193 8.771887 10.743103 3.509821 7.876743 29 C 4.212125 7.516032 9.685907 3.509863 6.824116 30 C 5.063493 8.598361 10.693826 2.592089 7.897773 31 C 6.457886 9.733021 11.845855 1.163537 9.214009 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999414 2.717555 4.209044 9.418653 2.165580 34 H 4.022876 3.298845 3.917526 11.048561 2.202772 35 H 2.764391 5.292331 7.051428 9.268776 2.819094 36 H 4.039514 5.460202 6.747545 11.021582 2.763157 37 H 3.252130 6.374535 7.830168 10.137759 3.497060 38 H 3.752387 1.945246 4.033685 9.615358 1.929747 39 H 5.199069 3.496012 4.751677 11.357903 2.709196 40 H 7.576660 5.867247 5.274365 15.005374 4.724257 41 H 7.518833 5.168707 5.456820 13.820762 4.711593 42 H 6.403154 3.227062 2.154185 12.973355 3.908267 43 H 3.358842 7.255798 8.682587 7.738167 5.766172 44 H 7.142393 2.102567 2.149676 12.020232 4.873404 45 H 4.093871 8.330761 10.071755 5.636194 7.082067 46 H 2.452309 5.728275 7.917491 5.653417 4.738600 47 H 5.836971 9.733175 11.646035 3.491064 8.862114 48 H 4.845919 7.644756 9.863930 3.491079 7.148809 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827708 4.486804 17 C 3.560903 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404091 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851558 5.829180 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401067 22 C 3.912915 4.503775 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183376 6.522071 24 C 4.924542 5.527744 6.982612 5.318035 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153970 6.680272 8.288282 6.583088 4.722118 27 C 5.200664 5.763240 6.971325 5.365759 4.115779 28 C 7.344228 7.807088 9.382640 7.655738 5.970268 29 C 6.562275 7.035399 8.236765 6.632460 5.501297 30 C 7.522330 7.964609 9.362876 7.679860 6.298507 31 C 8.895492 9.287338 10.656650 8.982934 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861019 4.219345 3.076983 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623912 5.704603 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238408 5.568328 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183225 6.978360 45 H 6.339654 6.867091 8.570005 6.883412 4.849156 46 H 4.546964 5.148530 6.111440 4.615930 3.709010 47 H 8.285560 8.718973 10.374758 8.627718 6.868256 48 H 7.027566 7.463050 8.476442 6.967857 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090428 6.840403 4.147330 4.709928 22 C 6.648544 7.243174 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232391 9.085560 25 C 4.602941 4.080652 7.279570 5.198219 4.728672 26 C 9.106650 9.076555 2.508199 10.473417 10.449417 27 C 8.053498 7.460823 2.478564 9.350570 8.835531 28 C 10.293006 10.057125 3.777475 11.649527 11.440027 29 C 9.369792 8.619521 3.758545 10.646600 9.979894 30 C 10.414193 9.856197 4.267154 11.731564 11.230806 31 C 11.753783 11.065043 5.695680 13.054219 12.426721 32 H 2.755102 3.857034 4.315346 3.989173 4.830324 33 H 4.123340 4.468693 3.612850 5.446800 5.718614 34 H 2.909150 4.161200 4.713769 4.189097 5.155993 35 H 4.550838 3.809539 4.075211 5.572525 4.968490 36 H 3.362115 2.986568 5.339829 4.148934 3.837230 37 H 4.552747 4.616870 4.323525 5.521843 5.572832 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348071 4.591098 7.109987 3.980713 5.090007 43 H 7.567352 8.279024 2.219692 8.921958 9.548456 44 H 5.483707 4.605619 7.994938 5.958424 5.139997 45 H 9.245806 9.484215 2.740927 10.618046 10.833723 46 H 7.274671 6.488065 2.666037 8.525540 7.850909 47 H 11.234359 11.094289 4.655296 12.600710 12.476569 48 H 9.697094 8.688952 4.628185 10.915321 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860317 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229724 8.000341 0.000000 26 C 8.956479 3.029916 11.059128 1.403617 9.169628 27 C 7.983344 3.768201 9.669932 1.403621 7.768689 28 C 10.003537 4.411547 12.148267 2.425143 10.004863 29 C 9.139219 4.951284 10.892462 2.426007 8.733184 30 C 10.088757 5.212542 12.075891 2.799651 9.809027 31 C 11.324113 6.617393 13.335237 4.228203 10.894903 32 H 4.797868 4.233765 4.857158 5.688929 5.924619 33 H 3.247278 3.775299 6.101354 4.631398 3.889952 34 H 2.645771 4.497636 5.139726 5.981866 4.132603 35 H 6.304823 4.871557 5.719306 4.864147 6.452134 36 H 5.961839 5.803183 4.322918 6.375284 6.415502 37 H 6.876192 4.697751 5.948898 5.370381 7.496883 38 H 3.671092 5.579695 5.075966 5.536587 3.129197 39 H 4.554376 7.206547 3.375023 7.309999 4.103263 40 H 4.637724 8.530784 2.164090 9.965475 5.932834 41 H 5.519935 9.390085 2.146725 9.746123 5.204036 42 H 1.080769 6.922610 4.803416 8.247900 3.149725 43 H 7.584459 1.081201 9.808004 2.945852 8.443429 44 H 3.135173 8.478635 5.778307 8.578917 1.081216 45 H 9.135428 2.738614 11.322612 2.164559 9.573063 46 H 7.325332 4.029018 8.748698 2.148149 7.001469 47 H 10.886384 5.076619 13.148526 3.409852 10.947172 48 H 9.441565 5.892847 11.027415 3.411071 8.806699 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134412 8.076451 7.512774 8.386295 33 H 5.731904 4.911326 6.825845 6.150583 7.008411 34 H 7.024884 6.428285 8.244722 7.741160 8.563317 35 H 6.187823 4.660817 7.125692 5.841455 6.979786 36 H 7.661152 6.340348 8.715527 7.574384 8.680365 37 H 6.510391 5.573751 7.606909 6.818016 7.743754 38 H 6.874901 5.163960 7.722063 6.239986 7.448566 39 H 8.704082 6.881620 9.575452 7.946372 9.241525 40 H 11.150006 10.190686 12.375514 11.514761 12.545689 41 H 11.133075 9.363957 12.047908 10.426412 11.729340 42 H 9.279407 8.531304 10.408394 9.745122 10.622680 43 H 2.927559 4.311154 4.259440 5.312247 5.292625 44 H 9.750879 8.196911 10.477827 9.042918 10.156028 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323289 3.300969 0.000000 34 H 9.926268 2.578025 1.778472 0.000000 35 H 8.219040 3.061663 4.289578 4.727718 0.000000 36 H 9.955274 2.501188 4.743114 4.520028 1.775663 37 H 9.049612 2.483865 4.905996 4.855765 1.774300 38 H 8.613762 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310390 4.507693 4.621277 3.491033 40 H 13.895338 4.521078 6.125989 4.662506 6.452577 41 H 12.859452 5.808586 6.569946 6.159440 5.525948 42 H 11.905856 4.726937 3.641034 2.544233 6.711960 43 H 6.626648 5.172323 4.590768 5.263124 5.934276 44 H 11.147582 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842651 5.943517 7.047760 6.647673 46 H 4.597639 5.563054 4.413189 5.916056 3.817470 47 H 2.673705 8.957236 7.720730 9.090643 8.141816 48 H 2.673388 8.041603 6.637271 8.267334 6.066389 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133988 4.672333 2.394604 0.000000 40 H 4.961059 6.180682 6.006824 4.954207 0.000000 41 H 4.505254 6.274435 4.731557 2.501089 4.303193 42 H 6.195799 7.016109 4.496697 5.224835 4.234370 43 H 6.849193 5.674894 6.556670 8.261245 9.376092 44 H 7.091688 8.242646 3.647940 4.459921 6.724308 45 H 7.970167 6.712376 7.409581 9.223241 11.207162 46 H 5.513674 4.974353 4.243055 5.854097 9.416332 47 H 9.700437 8.515546 8.757583 10.637841 13.290393 48 H 7.821877 7.237572 6.324935 7.910479 11.840014 41 42 43 44 45 41 H 0.000000 42 H 5.989736 0.000000 43 H 10.432978 7.587231 0.000000 44 H 5.409181 4.166874 9.274827 0.000000 45 H 11.589703 9.337864 2.281219 10.236677 0.000000 46 H 8.334679 7.935914 4.777599 7.401174 4.298879 47 H 13.105062 11.246654 4.716157 11.429296 2.459446 48 H 10.351900 10.136551 6.332090 8.996115 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697594985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155009516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001277 -0.000001737 -0.000001449 2 9 0.000000832 -0.000001206 0.000001022 3 9 -0.000000688 0.000000879 0.000002687 4 8 -0.000000569 0.000000753 0.000000553 5 7 0.000000239 -0.000000529 0.000002415 6 7 0.000000097 -0.000000185 -0.000001466 7 7 -0.000000115 0.000000222 0.000002638 8 7 0.000000257 -0.000000526 0.000004160 9 7 -0.000000817 0.000001222 -0.000003406 10 6 -0.000000042 0.000000021 0.000000618 11 6 0.000000180 -0.000000224 -0.000000632 12 6 0.000000531 -0.000000757 0.000001205 13 6 -0.000000232 0.000000260 0.000001124 14 6 -0.000000377 0.000000566 -0.000001271 15 6 0.000000435 -0.000000601 -0.000001058 16 6 0.000000248 -0.000000356 0.000001315 17 6 -0.000000786 0.000001113 0.000001537 18 6 0.000000553 -0.000000697 -0.000001855 19 6 0.000000117 -0.000000181 0.000001875 20 6 -0.000000978 0.000001343 0.000001999 21 6 0.000000614 -0.000000929 0.000003163 22 6 0.000001107 -0.000001574 -0.000001826 23 6 -0.000000534 0.000000679 0.000002216 24 6 0.000000324 -0.000000283 -0.000002189 25 6 -0.000000210 0.000000212 0.000003667 26 6 0.000000586 -0.000000753 -0.000002800 27 6 -0.000000383 0.000000577 -0.000001932 28 6 0.000000299 -0.000000364 -0.000003127 29 6 -0.000000598 0.000000972 -0.000002212 30 6 -0.000000283 0.000000518 -0.000002863 31 6 -0.000000661 0.000000883 -0.000003101 32 1 0.000000547 -0.000000736 -0.000000577 33 1 0.000000553 -0.000000796 0.000000886 34 1 0.000000947 -0.000001342 0.000001084 35 1 -0.000000750 0.000001066 -0.000001303 36 1 -0.000000573 0.000000839 -0.000000887 37 1 -0.000000220 0.000000356 -0.000002085 38 1 -0.000000597 0.000000825 0.000001301 39 1 -0.000001175 0.000001612 0.000001343 40 1 0.000000454 -0.000000688 0.000001998 41 1 -0.000001473 0.000002005 0.000002267 42 1 0.000001045 -0.000001495 0.000003051 43 1 0.000001552 -0.000002109 -0.000002227 44 1 -0.000000586 0.000000734 0.000004221 45 1 0.000001070 -0.000001431 -0.000003056 46 1 -0.000000659 0.000000938 -0.000001451 47 1 0.000000588 -0.000000738 -0.000003584 48 1 -0.000001148 0.000001641 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000016 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= -7.19D-11 DEPred=-3.54D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.77685640D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.019596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632798 2.627171 2 9 0 -3.562660 -1.018512 1.751301 3 9 0 -6.953588 -0.906299 -1.480999 4 8 0 -0.769909 0.275807 -1.203410 5 7 0 -2.139047 1.986197 0.764143 6 7 0 1.556392 -1.068328 0.257606 7 7 0 -1.855458 2.696746 -0.349168 8 7 0 -3.726666 3.486150 0.631586 9 7 0 8.613808 0.927552 -1.746040 10 6 0 -1.497874 -0.216073 -0.101652 11 6 0 -0.873040 -1.582428 0.305174 12 6 0 -1.382067 0.793755 1.068259 13 6 0 -2.971754 -0.418646 -0.466335 14 6 0 -0.802258 -2.536139 -0.888746 15 6 0 0.489375 -1.405802 0.914326 16 6 0 -3.934346 -0.803640 0.467649 17 6 0 -3.417770 -0.208010 -1.772168 18 6 0 2.655992 -0.964099 1.077920 19 6 0 -5.274482 -0.974180 0.158674 20 6 0 -4.752311 -0.367954 -2.134253 21 6 0 -3.261207 2.458872 1.325379 22 6 0 2.411948 -1.233492 2.402316 23 6 0 -5.660317 -0.748648 -1.156146 24 6 0 3.943144 -0.572107 0.491543 25 6 0 -2.836343 3.584687 -0.383250 26 6 0 5.139641 -0.644943 1.221768 27 6 0 3.983054 -0.109421 -0.833025 28 6 0 6.342570 -0.258785 0.652486 29 6 0 5.180597 0.277896 -1.414163 30 6 0 6.368004 0.206169 -0.671379 31 6 0 7.605748 0.603580 -1.263675 32 1 0 -1.530977 -2.008816 1.069280 33 1 0 -0.331593 1.063817 1.198889 34 1 0 -1.765739 0.383477 2.000963 35 1 0 -0.133828 -2.135147 -1.652079 36 1 0 -1.794017 -2.674796 -1.327221 37 1 0 -0.424411 -3.511147 -0.570263 38 1 0 -0.985535 1.225440 -1.277864 39 1 0 -2.686371 0.083513 -2.517738 40 1 0 -5.988707 -1.269877 0.918405 41 1 0 -5.088737 -0.202488 -3.152001 42 1 0 -3.687336 2.035992 2.224071 43 1 0 3.095248 -1.209128 3.239874 44 1 0 -2.900784 4.328131 -1.165660 45 1 0 5.137250 -1.017222 2.241199 46 1 0 3.057625 -0.056157 -1.396365 47 1 0 7.264179 -0.319465 1.222289 48 1 0 5.204278 0.637584 -2.437893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545602 4.266737 6.301771 0.000000 5 N 4.998336 3.468347 6.048719 2.944697 0.000000 6 N 2.562171 5.332758 8.687276 3.058258 4.821096 7 N 5.869752 4.596700 6.344597 2.787309 1.350838 8 N 7.094577 4.644635 5.845481 4.734547 2.188142 9 N 9.345223 12.817369 15.677279 9.421961 11.092594 10 C 3.815765 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593726 2.916478 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423565 2.826790 14 C 3.952748 4.110093 6.391088 2.829682 4.997056 15 C 1.749178 4.155660 7.834844 2.983020 4.293811 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233271 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255241 9.944618 4.298677 5.638714 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884015 3.516316 5.730080 4.167387 1.340765 22 C 1.712524 6.013816 10.143986 5.040184 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623868 11.078870 5.079831 6.603959 25 C 7.016550 5.125747 6.190776 3.986414 2.087559 26 C 4.702747 8.726397 12.394331 6.453840 7.753168 27 C 4.966852 8.027639 10.984763 4.782911 6.665034 28 C 6.077123 9.994907 13.481797 7.370040 8.774409 29 C 6.285557 9.388577 12.192015 5.954237 7.825631 30 C 6.759504 10.295014 13.392456 7.158051 8.809037 31 C 8.184048 11.681379 14.639031 8.382285 10.049115 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241512 3.883433 7.410397 2.565954 2.075255 34 H 3.293379 2.292778 6.379762 3.357273 2.058590 35 H 4.400753 4.958505 6.931700 2.533496 5.181169 36 H 4.822403 3.917739 5.456410 3.125729 5.120323 37 H 3.893464 4.631576 7.088358 3.855031 5.911126 38 H 5.145121 4.566480 6.340602 0.976647 2.465590 39 H 6.426993 4.495224 4.501521 2.331794 3.832820 40 H 6.972946 2.577324 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369096 42 H 5.780831 3.093388 5.749177 4.832935 2.128630 43 H 2.449392 6.824949 11.106640 6.073487 6.613410 44 H 7.958225 6.126446 6.627512 4.578579 3.128744 45 H 4.435289 8.713692 12.651301 6.959295 8.009165 46 H 4.893373 7.393383 10.047601 3.846745 5.987020 47 H 6.780742 10.862273 14.484372 8.413378 9.692607 48 H 7.109462 9.856532 12.292800 6.111116 8.123806 6 7 8 9 10 6 N 0.000000 7 N 5.117096 0.000000 8 N 6.985258 2.255318 0.000000 9 N 7.602976 10.709193 12.825242 0.000000 10 C 3.191230 2.945105 4.383105 10.308152 0.000000 11 C 2.483687 4.438990 5.825823 10.025356 1.556551 12 C 3.571982 2.419622 3.596779 10.385360 1.549793 13 C 4.631446 3.311421 4.125864 11.733505 1.531781 14 C 3.005300 5.365022 6.865242 10.069479 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501125 4.152309 4.297942 12.858989 2.570162 17 C 5.440811 3.592124 4.418175 12.085076 2.544934 18 C 1.375826 5.982603 7.793732 6.859203 4.382412 19 C 6.832239 5.042154 4.744883 14.146699 3.860733 20 C 6.783159 4.579374 4.853445 13.434365 3.840038 21 C 6.065520 2.199277 1.324123 12.361008 3.507291 22 C 2.314959 6.420917 7.943116 7.768014 4.753073 23 C 7.360828 5.196047 4.986833 14.384306 4.326838 24 C 2.448988 6.709394 8.678424 5.391740 5.484826 25 C 6.430969 1.323532 1.353616 11.833153 4.039378 26 C 3.734773 7.909875 9.799268 4.832232 6.781738 27 C 2.828015 6.495914 8.632091 4.832473 5.530538 28 C 4.870194 8.771894 10.743114 3.509821 7.876745 29 C 4.212124 7.516056 9.685934 3.509862 6.824123 30 C 5.063493 8.598378 10.693847 2.592089 7.897779 31 C 6.457885 9.733041 11.845879 1.163537 9.214015 32 H 3.327939 4.925403 5.933572 10.930002 2.141519 33 H 2.999423 2.717554 4.209045 9.418671 2.165580 34 H 4.022882 3.298845 3.917526 11.048576 2.202772 35 H 2.764389 5.292332 7.051425 9.268769 2.819094 36 H 4.039512 5.460204 6.747542 11.021576 2.763157 37 H 3.252125 6.374536 7.830166 10.137747 3.497060 38 H 3.752390 1.945246 4.033685 9.615368 1.929747 39 H 5.199069 3.496012 4.751673 11.357903 2.709197 40 H 7.576661 5.867247 5.274362 15.005379 4.724256 41 H 7.518832 5.168706 5.456814 13.820762 4.711593 42 H 6.403161 3.227062 2.154185 12.973379 3.908265 43 H 3.358842 7.255794 8.682587 7.738168 5.766171 44 H 7.142400 2.102567 2.149676 12.020258 4.873404 45 H 4.093873 8.330757 10.071754 5.636194 7.082066 46 H 2.452307 5.728305 7.917521 5.653417 4.738610 47 H 5.836971 9.733179 11.646043 3.491064 8.862115 48 H 4.845918 7.644788 9.863965 3.491079 7.148818 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905668 3.060870 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827706 4.486805 17 C 3.560903 3.635333 1.395886 3.611305 4.890577 18 C 3.665178 4.404097 5.861209 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851555 5.829181 20 C 4.740727 4.792097 2.440266 4.674958 6.151929 21 C 4.803776 2.523864 3.402077 5.991570 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074315 5.062648 2.795194 5.183374 6.522071 24 C 4.924542 5.527753 6.982614 5.318032 3.578032 25 C 5.570239 3.465703 4.006483 6.469740 6.135885 26 C 6.153971 6.680277 8.288283 6.583089 4.722118 27 C 5.200663 5.763257 6.971330 5.365751 4.115779 28 C 7.344228 7.807095 9.382641 7.655737 5.970269 29 C 6.562274 7.035417 8.236770 6.632451 5.501297 30 C 7.522330 7.964622 9.362880 7.679854 6.298507 31 C 8.895492 9.287353 10.656654 8.982927 7.708702 32 H 1.094781 2.806524 2.638673 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861020 4.219345 3.076985 35 H 2.163972 4.187698 3.522243 1.090996 2.739847 36 H 2.169373 4.235431 2.686709 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745979 3.881369 2.131164 3.614703 4.907391 40 H 5.161762 5.049966 3.426967 5.636352 6.479508 41 H 5.623912 5.704603 3.426535 5.379791 7.007018 42 H 4.969446 2.862397 3.711548 6.238405 5.568330 43 H 4.949659 5.364122 7.153276 5.830696 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339656 6.867090 8.570005 6.883416 4.849158 46 H 4.546963 5.148553 6.111446 4.615917 3.709009 47 H 8.285560 8.718977 10.374759 8.627718 6.868256 48 H 7.027565 7.463072 8.476448 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751686 0.000000 19 C 1.385826 2.786134 7.983578 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439884 4.090424 6.840410 4.147327 4.709924 22 C 6.648545 7.243172 1.373374 8.011390 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880927 7.709735 1.467738 9.232393 9.085560 25 C 4.602940 4.080649 7.279575 5.198217 4.728669 26 C 9.106652 9.076555 2.508199 10.473419 10.449416 27 C 8.053503 7.460825 2.478564 9.350574 8.835532 28 C 10.293009 10.057125 3.777476 11.649529 11.440027 29 C 9.369798 8.619523 3.758545 10.646604 9.979895 30 C 10.414197 9.856199 4.267154 11.731567 11.230806 31 C 11.753788 11.065044 5.695680 13.054223 12.426722 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612857 5.446800 5.718614 34 H 2.909151 4.161200 4.713775 4.189098 5.155994 35 H 4.550835 3.809535 4.075211 5.572521 4.968486 36 H 3.362111 2.986568 5.339828 4.148930 3.837229 37 H 4.552746 4.616870 4.323522 5.521842 5.572831 38 H 3.982395 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651575 1.083857 3.414800 41 H 3.846540 2.167048 8.857375 3.404493 1.084607 42 H 3.348066 4.591094 7.109994 3.980708 5.090002 43 H 7.567353 8.279022 2.219692 8.921960 9.548455 44 H 5.483706 4.605616 7.994943 5.958423 5.139994 45 H 9.245807 9.484214 2.740927 10.618047 10.833722 46 H 7.274678 6.488068 2.666037 8.525545 7.850910 47 H 11.234361 11.094288 4.655296 12.600712 12.476568 48 H 9.697100 8.688955 4.628185 10.915326 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711887 8.835111 0.000000 24 C 7.860329 2.536345 9.745384 0.000000 25 C 2.089828 7.649757 5.229722 8.000352 0.000000 26 C 8.956486 3.029916 11.059128 1.403617 9.169633 27 C 7.983367 3.768202 9.669934 1.403621 7.768713 28 C 10.003548 4.411548 12.148268 2.425143 10.004872 29 C 9.139245 4.951285 10.892464 2.426007 8.733211 30 C 10.088776 5.212543 12.075892 2.799651 9.809047 31 C 11.324135 6.617393 13.335238 4.228203 10.894926 32 H 4.797866 4.233765 4.857160 5.688928 5.924618 33 H 3.247279 3.775298 6.101354 4.631409 3.889952 34 H 2.645771 4.497637 5.139727 5.981875 4.132603 35 H 6.304821 4.871558 5.719302 4.864145 6.452133 36 H 5.961835 5.803184 4.322915 6.375281 6.415501 37 H 6.876190 4.697752 5.948896 5.370375 7.496882 38 H 3.671091 5.579691 5.075966 5.536591 3.129197 39 H 4.554373 7.206545 3.375023 7.309998 4.103261 40 H 4.637721 8.530786 2.164090 9.965478 5.932832 41 H 5.519931 9.390084 2.146725 9.746122 5.204032 42 H 1.080769 6.922612 4.803410 8.247912 3.149725 43 H 7.584460 1.081201 9.808005 2.945853 8.443427 44 H 3.135173 8.478633 5.778305 8.578928 1.081216 45 H 9.135427 2.738613 11.322612 2.164559 9.573060 46 H 7.325360 4.029019 8.748701 2.148149 7.001500 47 H 10.886392 5.076619 13.148527 3.409852 10.947178 48 H 9.441596 5.892848 11.027418 3.411071 8.806734 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731909 4.911347 6.825854 6.150605 7.008427 34 H 7.024888 6.428301 8.244729 7.741176 8.563330 35 H 6.187825 4.660808 7.125692 5.841446 6.979781 36 H 7.661152 6.340341 8.715526 7.574376 8.680361 37 H 6.510390 5.573736 7.606905 6.818000 7.743744 38 H 6.874901 5.163972 7.722065 6.239999 7.448574 39 H 8.704081 6.881621 9.575452 7.946373 9.241525 40 H 11.150008 10.190691 12.375517 11.514765 12.545693 41 H 11.133074 9.363957 12.047907 10.426411 11.729339 42 H 9.279415 8.531325 10.408405 9.745146 10.622699 43 H 2.927558 4.311156 4.259440 5.312249 5.292627 44 H 9.750883 8.196934 10.477836 9.042946 10.156048 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323306 3.300968 0.000000 34 H 9.926282 2.578025 1.778472 0.000000 35 H 8.219034 3.061663 4.289580 4.727718 0.000000 36 H 9.955268 2.501188 4.743115 4.520027 1.775663 37 H 9.049600 2.483866 4.905997 4.855766 1.774300 38 H 8.613771 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310392 4.507692 4.621277 3.491031 40 H 13.895342 4.521079 6.125989 4.662507 6.452572 41 H 12.859451 5.808588 6.569946 6.159441 5.525944 42 H 11.905878 4.726934 3.641035 2.544233 6.711957 43 H 6.626650 5.172324 4.590766 5.263124 5.934277 44 H 11.147606 6.857713 4.779915 5.184219 7.047455 45 H 4.583081 6.842652 5.943515 7.047760 6.647679 46 H 4.597639 5.563052 4.413216 5.916076 3.817455 47 H 2.673705 8.957236 7.720736 9.090647 8.141818 48 H 2.673388 8.041602 6.637298 8.267355 6.066376 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133990 4.672333 2.394604 0.000000 40 H 4.961054 6.180680 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731557 2.501089 4.303193 42 H 6.195794 7.016106 4.496696 5.224831 4.234365 43 H 6.849193 5.674896 6.556665 8.261243 9.376094 44 H 7.091687 8.242645 3.647940 4.459918 6.724306 45 H 7.970171 6.712381 7.409577 9.223239 11.207164 46 H 5.513663 4.974332 4.243073 5.854099 9.416337 47 H 9.700438 8.515544 8.757583 10.637840 13.290395 48 H 7.821866 7.237552 6.324953 7.910482 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989731 0.000000 43 H 10.432976 7.587233 0.000000 44 H 5.409178 4.166874 9.274824 0.000000 45 H 11.589702 9.337865 2.281217 10.236673 0.000000 46 H 8.334680 7.935940 4.777601 7.401206 4.298879 47 H 13.105061 11.246663 4.716157 11.429301 2.459445 48 H 10.351900 10.136580 6.332093 8.996152 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695844375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153258807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001241 -0.000001746 -0.000001448 2 9 0.000000833 -0.000001203 0.000001036 3 9 -0.000000670 0.000000882 0.000002699 4 8 -0.000000594 0.000000758 0.000000521 5 7 0.000000329 -0.000000603 0.000002366 6 7 0.000000192 -0.000000142 -0.000001420 7 7 -0.000000180 0.000000155 0.000002629 8 7 0.000000264 -0.000000461 0.000004038 9 7 -0.000000782 0.000001247 -0.000003421 10 6 0.000000013 0.000000004 0.000000636 11 6 0.000000150 -0.000000175 -0.000000599 12 6 0.000000503 -0.000000698 0.000001183 13 6 -0.000000192 0.000000280 0.000001098 14 6 -0.000000370 0.000000527 -0.000001287 15 6 0.000000467 -0.000000621 -0.000001048 16 6 0.000000206 -0.000000380 0.000001381 17 6 -0.000000837 0.000001111 0.000001490 18 6 0.000000432 -0.000000722 -0.000001868 19 6 0.000000115 -0.000000172 0.000001875 20 6 -0.000000995 0.000001326 0.000002028 21 6 0.000000668 -0.000000893 0.000003148 22 6 0.000001171 -0.000001570 -0.000001886 23 6 -0.000000513 0.000000704 0.000002151 24 6 0.000000263 -0.000000297 -0.000002198 25 6 -0.000000260 0.000000241 0.000003797 26 6 0.000000669 -0.000000768 -0.000002793 27 6 -0.000000376 0.000000625 -0.000001993 28 6 0.000000322 -0.000000355 -0.000003203 29 6 -0.000000553 0.000000970 -0.000002141 30 6 -0.000000242 0.000000530 -0.000002878 31 6 -0.000000800 0.000000837 -0.000003037 32 1 0.000000537 -0.000000739 -0.000000573 33 1 0.000000559 -0.000000801 0.000000889 34 1 0.000000932 -0.000001364 0.000001101 35 1 -0.000000740 0.000001075 -0.000001309 36 1 -0.000000584 0.000000839 -0.000000891 37 1 -0.000000221 0.000000357 -0.000002078 38 1 -0.000000596 0.000000825 0.000001303 39 1 -0.000001154 0.000001609 0.000001349 40 1 0.000000452 -0.000000683 0.000002001 41 1 -0.000001468 0.000001999 0.000002280 42 1 0.000001020 -0.000001506 0.000003099 43 1 0.000001559 -0.000002105 -0.000002224 44 1 -0.000000576 0.000000708 0.000004233 45 1 0.000001055 -0.000001453 -0.000003037 46 1 -0.000000650 0.000000945 -0.000001429 47 1 0.000000564 -0.000000750 -0.000003591 48 1 -0.000001162 0.000001656 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001464 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 0.000000027 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= -2.27D-12 DEPred=-1.02D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.58512543D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96785 0.00000 0.00000 0.00003 0.00003 -2.96782 D90 0.17578 0.00000 0.00000 0.00003 0.00003 0.17581 D91 0.18829 0.00000 0.00000 0.00003 0.00003 0.18832 D92 -2.95127 0.00000 0.00000 0.00004 0.00004 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 -0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.038304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632831 2.627168 2 9 0 -3.562655 -1.018491 1.751312 3 9 0 -6.953599 -0.906287 -1.480971 4 8 0 -0.769912 0.275779 -1.203430 5 7 0 -2.139025 1.986197 0.764117 6 7 0 1.556386 -1.068334 0.257607 7 7 0 -1.855439 2.696732 -0.349204 8 7 0 -3.726627 3.486169 0.631564 9 7 0 8.613790 0.927614 -1.746015 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873045 -1.582440 0.305174 12 6 0 -1.382052 0.793753 1.068240 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802267 -2.536161 -0.888738 15 6 0 0.489370 -1.405817 0.914326 16 6 0 -3.934345 -0.803630 0.467660 17 6 0 -3.417778 -0.208028 -1.772167 18 6 0 2.655987 -0.964112 1.077920 19 6 0 -5.274484 -0.974162 0.158694 20 6 0 -4.752322 -0.367966 -2.134243 21 6 0 -3.261172 2.458892 1.325361 22 6 0 2.411946 -1.233520 2.402314 23 6 0 -5.660325 -0.748642 -1.156127 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836314 3.584685 -0.383283 26 6 0 5.139639 -0.644984 1.221758 27 6 0 3.983038 -0.109367 -0.833003 28 6 0 6.342566 -0.258810 0.652481 29 6 0 5.180578 0.277966 -1.414135 30 6 0 6.367991 0.206200 -0.671364 31 6 0 7.605733 0.603628 -1.263654 32 1 0 -1.530984 -2.008819 1.069284 33 1 0 -0.331575 1.063807 1.198862 34 1 0 -1.765722 0.383485 2.000949 35 1 0 -0.133832 -2.135180 -1.652073 36 1 0 -1.794026 -2.674814 -1.327215 37 1 0 -0.424428 -3.511169 -0.570247 38 1 0 -0.985531 1.225413 -1.277890 39 1 0 -2.686381 0.083481 -2.517743 40 1 0 -5.988707 -1.269847 0.918432 41 1 0 -5.088752 -0.202509 -3.151991 42 1 0 -3.687296 2.036027 2.224063 43 1 0 3.095248 -1.209160 3.239871 44 1 0 -2.900754 4.328122 -1.165700 45 1 0 5.137254 -1.017308 2.241173 46 1 0 3.057604 -0.056073 -1.396332 47 1 0 7.264180 -0.319521 1.222273 48 1 0 5.204253 0.637697 -2.437850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266738 6.301770 0.000000 5 N 4.998355 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332750 8.687276 3.058256 4.821076 7 N 5.869774 4.596698 6.344595 2.787308 1.350838 8 N 7.094594 4.644640 5.845496 4.734551 2.188142 9 N 9.345220 12.817348 15.677278 9.421950 11.092537 10 C 3.815776 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593744 2.916477 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952739 4.110101 6.391096 2.829680 4.997057 15 C 1.749178 4.155656 7.834844 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233276 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255231 9.944617 4.298682 5.638700 19 C 6.554758 2.338538 2.347879 4.869179 4.354465 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884031 3.516321 5.730092 4.167391 1.340764 22 C 1.712524 6.013809 10.143985 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623855 11.078869 5.079831 6.603931 25 C 7.016571 5.125748 6.190783 3.986417 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753161 27 C 4.966851 8.027619 10.984761 4.782894 6.664970 28 C 6.077123 9.994896 13.481797 7.370043 8.774390 29 C 6.285555 9.388556 12.192013 5.954219 7.825562 30 C 6.759502 10.294996 13.392455 7.158043 8.808991 31 C 8.184046 11.681360 14.639031 8.382275 10.049062 32 H 2.797423 2.360848 6.092958 3.311170 4.052530 33 H 3.241536 3.883432 7.410397 2.565957 2.075255 34 H 3.293393 2.292776 6.379761 3.357273 2.058590 35 H 4.400744 4.958513 6.931715 2.533495 5.181169 36 H 4.822396 3.917753 5.456421 3.125721 5.120324 37 H 3.893448 4.631582 7.088364 3.855030 5.911126 38 H 5.145140 4.566479 6.340601 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331791 3.832823 40 H 6.972942 2.577324 2.611575 5.841839 5.044372 41 H 8.347116 5.199729 2.601012 4.762146 5.369099 42 H 5.780843 3.093397 5.749193 4.832940 2.128631 43 H 2.449393 6.824942 11.106638 6.073502 6.613417 44 H 7.958246 6.126446 6.627518 4.578581 3.128744 45 H 4.435289 8.713689 12.651301 6.959308 8.009181 46 H 4.893371 7.393358 10.047598 3.846715 5.986933 47 H 6.780742 10.862264 14.484373 8.413385 9.692600 48 H 7.109459 9.856506 12.292798 6.111090 8.123717 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709137 12.825169 0.000000 10 C 3.191222 2.945104 4.383111 10.308135 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571962 2.419622 3.596779 10.385317 1.549793 13 C 4.631442 3.311420 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069498 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501120 4.152307 4.297951 12.858976 2.570163 17 C 5.440810 3.592124 4.418189 12.085073 2.544934 18 C 1.375826 5.982593 7.793715 6.859202 4.382408 19 C 6.832235 5.042152 4.744894 14.146689 3.860733 20 C 6.783160 4.579374 4.853461 13.434366 3.840038 21 C 6.065500 2.199277 1.324123 12.360941 3.507296 22 C 2.314959 6.420927 7.943116 7.768011 4.753078 23 C 7.360827 5.196046 4.986848 14.384303 4.326838 24 C 2.448989 6.709370 8.678392 5.391739 5.484818 25 C 6.430951 1.323532 1.353616 11.833086 4.039381 26 C 3.734771 7.909874 9.799257 4.832232 6.781737 27 C 2.828018 6.495849 8.632019 4.832472 5.530517 28 C 4.870192 8.771881 10.743089 3.509821 7.876740 29 C 4.212127 7.515986 9.685853 3.509862 6.824102 30 C 5.063493 8.598333 10.693789 2.592089 7.897765 31 C 6.457886 9.732989 11.845812 1.163537 9.213999 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999397 2.717556 4.209043 9.418619 2.165580 34 H 4.022862 3.298845 3.917526 11.048533 2.202771 35 H 2.764394 5.292331 7.051435 9.268787 2.819096 36 H 4.039517 5.460200 6.747553 11.021593 2.763156 37 H 3.252140 6.374534 7.830173 10.137781 3.497060 38 H 3.752382 1.945245 4.033688 9.615341 1.929747 39 H 5.199069 3.496013 4.751687 11.357904 2.709196 40 H 7.576657 5.867244 5.274371 15.005367 4.724257 41 H 7.518834 5.168707 5.456832 13.820767 4.711593 42 H 6.403140 3.227062 2.154185 12.973311 3.908271 43 H 3.358843 7.255808 8.682589 7.738163 5.766177 44 H 7.142384 2.102567 2.149676 12.020189 4.873406 45 H 4.093867 8.330780 10.071769 5.636194 7.082071 46 H 2.452314 5.728211 7.917426 5.653416 4.738580 47 H 5.836969 9.733179 11.646031 3.491064 8.862114 48 H 4.845922 7.644692 9.863859 3.491078 7.148790 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851565 5.829179 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803780 2.523864 3.402087 5.991578 5.401064 22 C 3.912916 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527728 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153968 6.680269 8.288282 6.583085 4.722116 27 C 5.200667 5.763206 6.971317 5.365779 4.115781 28 C 7.344227 7.807079 9.382639 7.655739 5.970267 29 C 6.562278 7.035363 8.236757 6.632480 5.501299 30 C 7.522331 7.964585 9.362871 7.679870 6.298507 31 C 8.895493 9.287312 10.656644 8.982945 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881370 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623912 5.704604 3.426535 5.379795 7.007020 42 H 4.969451 2.862398 3.711560 6.238416 5.568325 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448451 4.798544 7.183227 6.978361 45 H 6.339650 6.867100 8.570008 6.883398 4.849153 46 H 4.546969 5.148482 6.111428 4.615961 3.709013 47 H 8.285558 8.718970 10.374758 8.627713 6.868254 48 H 7.027570 7.463004 8.476431 6.967884 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439893 4.090436 6.840391 4.147337 4.709938 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085562 25 C 4.602943 4.080658 7.279563 5.198221 4.728678 26 C 9.106648 9.076558 2.508199 10.473416 10.449420 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293003 10.057128 3.777475 11.649524 11.440030 29 C 9.369783 8.619519 3.758545 10.646593 9.979894 30 C 10.414186 9.856197 4.267154 11.731559 11.230807 31 C 11.753775 11.065042 5.695679 13.054213 12.426722 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909148 4.161199 4.713757 4.189095 5.155993 35 H 4.550845 3.809546 4.075211 5.572534 4.968499 36 H 3.362123 2.986568 5.339830 4.148943 3.837233 37 H 4.552751 4.616871 4.323530 5.521848 5.572833 38 H 3.982394 2.866162 4.858448 5.029614 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348080 4.591108 7.109973 3.980723 5.090018 43 H 7.567350 8.279028 2.219691 8.921956 9.548458 44 H 5.483708 4.605624 7.994933 5.958425 5.140002 45 H 9.245806 9.484219 2.740926 10.618045 10.833726 46 H 7.274659 6.488060 2.666037 8.525532 7.850906 47 H 11.234357 11.094292 4.655296 12.600708 12.476572 48 H 9.697082 8.688947 4.628185 10.915313 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711900 8.835110 0.000000 24 C 7.860296 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229728 8.000325 0.000000 26 C 8.956473 3.029917 11.059128 1.403617 9.169628 27 C 7.983299 3.768199 9.669929 1.403621 7.768643 28 C 10.003522 4.411547 12.148268 2.425143 10.004854 29 C 9.139169 4.951282 10.892460 2.426007 8.733132 30 C 10.088722 5.212541 12.075890 2.799650 9.808995 31 C 11.324073 6.617390 13.335235 4.228202 10.894865 32 H 4.797872 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775304 6.101355 4.631379 3.889951 34 H 2.645771 4.497634 5.139725 5.981849 4.132603 35 H 6.304828 4.871553 5.719316 4.864152 6.452138 36 H 5.961847 5.803182 4.322925 6.375288 6.415505 37 H 6.876197 4.697747 5.948901 5.370392 7.496886 38 H 3.671094 5.579705 5.075965 5.536583 3.129198 39 H 4.554384 7.206552 3.375023 7.310001 4.103270 40 H 4.637729 8.530780 2.164090 9.965470 5.932834 41 H 5.519945 9.390088 2.146725 9.746126 5.204043 42 H 1.080769 6.922605 4.803427 8.247877 3.149724 43 H 7.584459 1.081201 9.808004 2.945851 8.443436 44 H 3.135173 8.478642 5.778310 8.578902 1.081216 45 H 9.135438 2.738616 11.322612 2.164558 9.573082 46 H 7.325271 4.029016 8.748694 2.148149 7.001404 47 H 10.886378 5.076619 13.148527 3.409852 10.947173 48 H 9.441500 5.892845 11.027412 3.411071 8.806628 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731900 4.911282 6.825834 6.150539 7.008382 34 H 7.024877 6.428252 8.244710 7.741125 8.563292 35 H 6.187818 4.660838 7.125691 5.841476 6.979796 36 H 7.661148 6.340365 8.715526 7.574402 8.680374 37 H 6.510388 5.573783 7.606913 6.818049 7.743773 38 H 6.874907 5.163936 7.722064 6.239962 7.448554 39 H 8.704086 6.881619 9.575457 7.946371 9.241527 40 H 11.150003 10.190679 12.375510 11.514753 12.545683 41 H 11.133079 9.363960 12.047913 10.426415 11.729344 42 H 9.279398 8.531259 10.408376 9.745073 10.622644 43 H 2.927560 4.311150 4.259440 5.312242 5.292622 44 H 9.750881 8.196864 10.477820 9.042866 10.155996 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323257 3.300971 0.000000 34 H 9.926241 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289574 4.727716 0.000000 36 H 9.955284 2.501189 4.743113 4.520030 1.775664 37 H 9.049633 2.483864 4.905994 4.855765 1.774300 38 H 8.613747 4.033237 2.566724 3.473949 3.486974 39 H 10.381276 4.310386 4.507694 4.621276 3.491038 40 H 13.895330 4.521077 6.125988 4.662505 6.452586 41 H 12.859456 5.808582 6.569947 6.159440 5.525957 42 H 11.905815 4.726942 3.641032 2.544233 6.711967 43 H 6.626644 5.172323 4.590775 5.263124 5.934272 44 H 11.147543 6.857715 4.779915 5.184219 7.047460 45 H 4.583081 6.842647 5.943530 7.047766 6.647657 46 H 4.597639 5.563058 4.413128 5.916013 3.817506 47 H 2.673705 8.957234 7.720728 9.090637 8.141809 48 H 2.673387 8.041607 6.637216 8.267292 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133983 4.672332 2.394605 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195811 7.016114 4.496699 5.224844 4.234379 43 H 6.849191 5.674889 6.556681 8.261251 9.376087 44 H 7.091689 8.242648 3.647941 4.459928 6.724308 45 H 7.970154 6.712357 7.409595 9.223247 11.207160 46 H 5.513701 4.974400 4.243015 5.854093 9.416323 47 H 9.700432 8.515541 8.757589 10.637847 13.290390 48 H 7.821902 7.237616 6.324899 7.910476 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989747 0.000000 43 H 10.432981 7.587227 0.000000 44 H 5.409187 4.166874 9.274837 0.000000 45 H 11.589707 9.337871 2.281226 10.236698 0.000000 46 H 8.334681 7.935857 4.777594 7.401108 4.298879 47 H 13.105068 11.246645 4.716158 11.429300 2.459446 48 H 10.351903 10.136489 6.332085 8.996041 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699482252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156897039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3399 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001298 -0.000001693 -0.000001294 2 9 0.000000887 -0.000001214 0.000001059 3 9 -0.000000678 0.000000892 0.000002680 4 8 -0.000000470 0.000000818 0.000000664 5 7 0.000000395 -0.000000464 0.000002330 6 7 0.000000081 -0.000000185 -0.000001372 7 7 -0.000000247 0.000000273 0.000002790 8 7 0.000000282 -0.000000429 0.000004119 9 7 -0.000000822 0.000001229 -0.000003388 10 6 -0.000000138 0.000000117 0.000000499 11 6 0.000000199 -0.000000322 -0.000000616 12 6 0.000000470 -0.000000792 0.000001211 13 6 -0.000000230 0.000000209 0.000001273 14 6 -0.000000390 0.000000654 -0.000001217 15 6 0.000000464 -0.000000619 -0.000001305 16 6 0.000000306 -0.000000323 0.000001215 17 6 -0.000000805 0.000001114 0.000001493 18 6 0.000000668 -0.000000644 -0.000001795 19 6 0.000000023 -0.000000184 0.000001815 20 6 -0.000000959 0.000001356 0.000001989 21 6 0.000000529 -0.000000991 0.000003162 22 6 0.000001110 -0.000001577 -0.000002014 23 6 -0.000000540 0.000000634 0.000002270 24 6 0.000000126 -0.000000297 -0.000002228 25 6 -0.000000112 0.000000139 0.000003509 26 6 0.000000523 -0.000000762 -0.000002795 27 6 -0.000000378 0.000000514 -0.000001796 28 6 0.000000370 -0.000000339 -0.000003156 29 6 -0.000000716 0.000000984 -0.000002276 30 6 -0.000000333 0.000000465 -0.000002724 31 6 -0.000000456 0.000000925 -0.000003222 32 1 0.000000504 -0.000000733 -0.000000569 33 1 0.000000575 -0.000000836 0.000000865 34 1 0.000000978 -0.000001330 0.000001138 35 1 -0.000000745 0.000001059 -0.000001322 36 1 -0.000000590 0.000000837 -0.000000895 37 1 -0.000000209 0.000000341 -0.000002088 38 1 -0.000000607 0.000000779 0.000001284 39 1 -0.000001209 0.000001614 0.000001323 40 1 0.000000461 -0.000000684 0.000001998 41 1 -0.000001457 0.000002004 0.000002295 42 1 0.000001038 -0.000001568 0.000003129 43 1 0.000001509 -0.000002126 -0.000002211 44 1 -0.000000606 0.000000738 0.000004255 45 1 0.000001089 -0.000001416 -0.000003061 46 1 -0.000000649 0.000000931 -0.000001446 47 1 0.000000584 -0.000000733 -0.000003590 48 1 -0.000001127 0.000001636 -0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 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= -4.09D-12 DEPred=-1.04D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.92073599D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 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2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 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3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.049939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632793 2.627173 2 9 0 -3.562661 -1.018512 1.751301 3 9 0 -6.953586 -0.906302 -1.481003 4 8 0 -0.769908 0.275809 -1.203408 5 7 0 -2.139050 1.986197 0.764145 6 7 0 1.556393 -1.068327 0.257607 7 7 0 -1.855458 2.696747 -0.349165 8 7 0 -3.726671 3.486148 0.631584 9 7 0 8.613809 0.927546 -1.746043 10 6 0 -1.497874 -0.216072 -0.101651 11 6 0 -0.873040 -1.582427 0.305176 12 6 0 -1.382069 0.793756 1.068261 13 6 0 -2.971754 -0.418645 -0.466335 14 6 0 -0.802258 -2.536138 -0.888744 15 6 0 0.489375 -1.405800 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417769 -0.208010 -1.772169 18 6 0 2.655992 -0.964097 1.077920 19 6 0 -5.274481 -0.974181 0.158672 20 6 0 -4.752309 -0.367955 -2.134254 21 6 0 -3.261212 2.458870 1.325378 22 6 0 2.411948 -1.233487 2.402317 23 6 0 -5.660316 -0.748650 -1.156148 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836346 3.584686 -0.383250 26 6 0 5.139642 -0.644948 1.221766 27 6 0 3.983054 -0.109417 -0.833024 28 6 0 6.342572 -0.258792 0.652483 29 6 0 5.180596 0.277899 -1.414163 30 6 0 6.368005 0.206166 -0.671381 31 6 0 7.605749 0.603576 -1.263678 32 1 0 -1.530976 -2.008814 1.069282 33 1 0 -0.331594 1.063819 1.198891 34 1 0 -1.765740 0.383478 2.000965 35 1 0 -0.133828 -2.135145 -1.652078 36 1 0 -1.794016 -2.674795 -1.327219 37 1 0 -0.424410 -3.511145 -0.570262 38 1 0 -0.985534 1.225442 -1.277861 39 1 0 -2.686370 0.083514 -2.517737 40 1 0 -5.988707 -1.269879 0.918403 41 1 0 -5.088734 -0.202490 -3.152002 42 1 0 -3.687342 2.035989 2.224069 43 1 0 3.095248 -1.209121 3.239875 44 1 0 -2.900786 4.328131 -1.165660 45 1 0 5.137252 -1.017231 2.241196 46 1 0 3.057624 -0.056149 -1.396362 47 1 0 7.264181 -0.319476 1.222284 48 1 0 5.204277 0.637590 -2.437892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545600 4.266737 6.301771 0.000000 5 N 4.998334 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687276 3.058258 4.821099 7 N 5.869749 4.596700 6.344598 2.787309 1.350838 8 N 7.094575 4.644633 5.845478 4.734545 2.188142 9 N 9.345223 12.817371 15.677278 9.421961 11.092599 10 C 3.815764 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593724 2.916477 6.358518 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423566 2.826790 14 C 3.952749 4.110092 6.391086 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255242 9.944618 4.298676 5.638716 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557617 21 C 5.884014 3.516314 5.730077 4.167386 1.340765 22 C 1.712524 6.013817 10.143986 5.040182 5.810470 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079831 6.603962 25 C 7.016548 5.125746 6.190776 3.986414 2.087559 26 C 4.702747 8.726399 12.394331 6.453840 7.753174 27 C 4.966852 8.027640 10.984762 4.782910 6.665035 28 C 6.077124 9.994910 13.481797 7.370040 8.774414 29 C 6.285556 9.388578 12.192013 5.954236 7.825633 30 C 6.759504 10.295016 13.392455 7.158051 8.809042 31 C 8.184048 11.681381 14.639031 8.382285 10.049120 32 H 2.797426 2.360846 6.092962 3.311170 4.052528 33 H 3.241510 3.883433 7.410397 2.565954 2.075255 34 H 3.293378 2.292778 6.379763 3.357273 2.058591 35 H 4.400754 4.958503 6.931697 2.533496 5.181169 36 H 4.822404 3.917737 5.456407 3.125731 5.120322 37 H 3.893466 4.631576 7.088357 3.855031 5.911125 38 H 5.145119 4.566479 6.340603 0.976647 2.465590 39 H 6.426992 4.495224 4.501521 2.331795 3.832820 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762148 5.369096 42 H 5.780831 3.093385 5.749172 4.832934 2.128630 43 H 2.449392 6.824950 11.106640 6.073484 6.613409 44 H 7.958222 6.126445 6.627512 4.578579 3.128744 45 H 4.435290 8.713695 12.651302 6.959295 8.009171 46 H 4.893373 7.393383 10.047600 3.846743 5.987018 47 H 6.780743 10.862276 14.484372 8.413378 9.692614 48 H 7.109461 9.856532 12.292798 6.111115 8.123806 6 7 8 9 10 6 N 0.000000 7 N 5.117097 0.000000 8 N 6.985260 2.255318 0.000000 9 N 7.602976 10.709197 12.825249 0.000000 10 C 3.191230 2.945105 4.383104 10.308153 0.000000 11 C 2.483687 4.438990 5.825822 10.025356 1.556551 12 C 3.571984 2.419622 3.596779 10.385364 1.549793 13 C 4.631446 3.311422 4.125861 11.733506 1.531781 14 C 3.005299 5.365022 6.865240 10.069478 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297940 12.858990 2.570162 17 C 5.440810 3.592125 4.418172 12.085075 2.544934 18 C 1.375826 5.982603 7.793734 6.859203 4.382412 19 C 6.832239 5.042155 4.744881 14.146700 3.860733 20 C 6.783158 4.579376 4.853442 13.434364 3.840038 21 C 6.065522 2.199277 1.324123 12.361015 3.507290 22 C 2.314959 6.420916 7.943117 7.768014 4.753073 23 C 7.360827 5.196049 4.986830 14.384306 4.326838 24 C 2.448988 6.709395 8.678428 5.391740 5.484826 25 C 6.430970 1.323532 1.353616 11.833159 4.039377 26 C 3.734773 7.909879 9.799275 4.832232 6.781740 27 C 2.828015 6.495914 8.632092 4.832473 5.530538 28 C 4.870194 8.771899 10.743122 3.509821 7.876747 29 C 4.212124 7.516057 9.685936 3.509863 6.824124 30 C 5.063493 8.598381 10.693852 2.592089 7.897780 31 C 6.457885 9.733045 11.845885 1.163537 9.214016 32 H 3.327939 4.925403 5.933571 10.930001 2.141519 33 H 2.999426 2.717553 4.209045 9.418676 2.165580 34 H 4.022885 3.298845 3.917527 11.048580 2.202772 35 H 2.764388 5.292332 7.051423 9.268768 2.819094 36 H 4.039512 5.460204 6.747539 11.021574 2.763157 37 H 3.252124 6.374536 7.830164 10.137744 3.497060 38 H 3.752390 1.945247 4.033684 9.615369 1.929747 39 H 5.199068 3.496013 4.751670 11.357902 2.709197 40 H 7.576662 5.867248 5.274359 15.005380 4.724256 41 H 7.518831 5.168708 5.456811 13.820759 4.711593 42 H 6.403164 3.227062 2.154185 12.973386 3.908263 43 H 3.358842 7.255792 8.682587 7.738168 5.766170 44 H 7.142401 2.102567 2.149676 12.020263 4.873403 45 H 4.093872 8.330762 10.071763 5.636194 7.082068 46 H 2.452308 5.728302 7.917518 5.653417 4.738609 47 H 5.836971 9.733185 11.646053 3.491064 8.862117 48 H 4.845919 7.644788 9.863965 3.491079 7.148818 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827705 4.486806 17 C 3.560903 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404098 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851554 5.829181 20 C 4.740727 4.792097 2.440266 4.674956 6.151928 21 C 4.803775 2.523864 3.402074 5.991568 5.401068 22 C 3.912915 4.503775 6.154460 4.781119 2.437231 23 C 5.074314 5.062649 2.795194 5.183372 6.522071 24 C 4.924541 5.527756 6.982614 5.318031 3.578032 25 C 5.570238 3.465703 4.006482 6.469739 6.135885 26 C 6.153970 6.680281 8.288284 6.583086 4.722118 27 C 5.200663 5.763259 6.971329 5.365751 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562275 7.035419 8.236769 6.632451 5.501297 30 C 7.522330 7.964625 9.362880 7.679853 6.298507 31 C 8.895492 9.287356 10.656654 8.982926 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618011 34 H 2.745432 1.088792 2.861020 4.219345 3.076986 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161762 5.049966 3.426967 5.636350 6.479509 41 H 5.623912 5.704603 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711545 6.238402 5.568330 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798539 7.183223 6.978360 45 H 6.339655 6.867095 8.570006 6.883413 4.849157 46 H 4.546963 5.148552 6.111445 4.615919 3.709009 47 H 8.285560 8.718982 10.374760 8.627715 6.868256 48 H 7.027565 7.463073 8.476447 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090421 6.840412 4.147324 4.709921 22 C 6.648546 7.243172 1.373374 8.011391 8.523861 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232393 9.085560 25 C 4.602939 4.080648 7.279576 5.198216 4.728668 26 C 9.106653 9.076555 2.508199 10.473420 10.449416 27 C 8.053503 7.460823 2.478564 9.350574 8.835530 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369798 8.619522 3.758545 10.646603 9.979893 30 C 10.414198 9.856198 4.267154 11.731568 11.230805 31 C 11.753789 11.065044 5.695680 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612859 5.446800 5.718614 34 H 2.909151 4.161201 4.713777 4.189098 5.155994 35 H 4.550833 3.809533 4.075210 5.572519 4.968483 36 H 3.362109 2.986567 5.339828 4.148927 3.837228 37 H 4.552745 4.616869 4.323521 5.521841 5.572829 38 H 3.982395 2.866163 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414801 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348062 4.591090 7.109998 3.980703 5.089998 43 H 7.567354 8.279022 2.219692 8.921961 9.548454 44 H 5.483705 4.605616 7.994943 5.958422 5.139993 45 H 9.245809 9.484214 2.740927 10.618048 10.833722 46 H 7.274677 6.488066 2.666037 8.525544 7.850908 47 H 11.234362 11.094288 4.655296 12.600713 12.476567 48 H 9.697100 8.688953 4.628184 10.915325 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711885 8.835111 0.000000 24 C 7.860334 2.536345 9.745384 0.000000 25 C 2.089828 7.649756 5.229721 8.000355 0.000000 26 C 8.956493 3.029917 11.059129 1.403617 9.169639 27 C 7.983369 3.768201 9.669933 1.403621 7.768713 28 C 10.003556 4.411548 12.148268 2.425143 10.004879 29 C 9.139247 4.951285 10.892463 2.426007 8.733212 30 C 10.088782 5.212543 12.075892 2.799651 9.809051 31 C 11.324141 6.617393 13.335238 4.228203 10.894931 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775298 6.101354 4.631413 3.889952 34 H 2.645771 4.497637 5.139727 5.981878 4.132604 35 H 6.304819 4.871559 5.719299 4.864144 6.452131 36 H 5.961833 5.803184 4.322913 6.375281 6.415500 37 H 6.876189 4.697753 5.948895 5.370373 7.496881 38 H 3.671091 5.579689 5.075966 5.536591 3.129196 39 H 4.554371 7.206544 3.375023 7.309997 4.103260 40 H 4.637718 8.530787 2.164090 9.965479 5.932831 41 H 5.519928 9.390083 2.146725 9.746121 5.204032 42 H 1.080769 6.922614 4.803406 8.247917 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443426 44 H 3.135173 8.478632 5.778304 8.578930 1.081216 45 H 9.135436 2.738614 11.322613 2.164559 9.573067 46 H 7.325358 4.029018 8.748699 2.148149 7.001497 47 H 10.886401 5.076619 13.148527 3.409852 10.947185 48 H 9.441597 5.892848 11.027416 3.411071 8.806733 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911349 6.825859 6.150607 7.008431 34 H 7.024893 6.428302 8.244734 7.741178 8.563333 35 H 6.187823 4.660809 7.125690 5.841446 6.979780 36 H 7.661150 6.340341 8.715524 7.574377 8.680360 37 H 6.510386 5.573736 7.606902 6.818000 7.743741 38 H 6.874902 5.163970 7.722067 6.239999 7.448575 39 H 8.704080 6.881619 9.575451 7.946371 9.241524 40 H 11.150010 10.190691 12.375518 11.514765 12.545694 41 H 11.133073 9.363955 12.047906 10.426409 11.729337 42 H 9.279423 8.531328 10.408414 9.745150 10.622706 43 H 2.927559 4.311155 4.259441 5.312248 5.292626 44 H 9.750888 8.196934 10.477842 9.042947 10.156052 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323311 3.300968 0.000000 34 H 9.926286 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727718 0.000000 36 H 9.955267 2.501187 4.743115 4.520027 1.775663 37 H 9.049597 2.483866 4.905997 4.855766 1.774300 38 H 8.613772 4.033237 2.566722 3.473950 3.486974 39 H 10.381274 4.310392 4.507693 4.621278 3.491029 40 H 13.895343 4.521079 6.125989 4.662507 6.452570 41 H 12.859449 5.808588 6.569946 6.159441 5.525941 42 H 11.905885 4.726932 3.641036 2.544233 6.711955 43 H 6.626649 5.172324 4.590765 5.263125 5.934278 44 H 11.147610 6.857713 4.779915 5.184220 7.047454 45 H 4.583081 6.842652 5.943521 7.047765 6.647676 46 H 4.597639 5.563053 4.413215 5.916076 3.817458 47 H 2.673705 8.957235 7.720742 9.090653 8.141815 48 H 2.673388 8.041602 6.637299 8.267356 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961052 6.180679 6.006824 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195790 7.016103 4.496695 5.224828 4.234360 43 H 6.849194 5.674897 6.556663 8.261242 9.376095 44 H 7.091687 8.242645 3.647939 4.459918 6.724306 45 H 7.970168 6.712376 7.409578 9.223239 11.207166 46 H 5.513665 4.974334 4.243070 5.854097 9.416336 47 H 9.700435 8.515539 8.757585 10.637839 13.290397 48 H 7.821867 7.237552 6.324951 7.910479 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989727 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409177 4.166875 9.274823 0.000000 45 H 11.589702 9.337875 2.281219 10.236680 0.000000 46 H 8.334677 7.935939 4.777600 7.401202 4.298879 47 H 13.105060 11.246673 4.716158 11.429308 2.459445 48 H 10.351897 10.136582 6.332092 8.996151 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696372054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153786330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001176 -0.000001766 -0.000001535 2 9 0.000000817 -0.000001194 0.000000993 3 9 -0.000000584 0.000000885 0.000002735 4 8 -0.000000658 0.000000716 0.000000492 5 7 0.000000583 -0.000000603 0.000002111 6 7 0.000000145 -0.000000157 -0.000001353 7 7 -0.000000279 0.000000181 0.000002550 8 7 0.000000251 -0.000000376 0.000003866 9 7 -0.000000818 0.000001239 -0.000003408 10 6 0.000000194 -0.000000010 0.000000636 11 6 0.000000232 -0.000000141 -0.000000505 12 6 0.000000502 -0.000000695 0.000001199 13 6 -0.000000045 0.000000332 0.000001061 14 6 -0.000000356 0.000000477 -0.000001301 15 6 0.000000428 -0.000000612 -0.000001023 16 6 0.000000099 -0.000000469 0.000001679 17 6 -0.000000985 0.000001128 0.000001275 18 6 0.000000459 -0.000000716 -0.000001908 19 6 0.000000085 -0.000000163 0.000001826 20 6 -0.000001047 0.000001299 0.000002108 21 6 0.000000507 -0.000000821 0.000003299 22 6 0.000001237 -0.000001559 -0.000001900 23 6 -0.000000515 0.000000751 0.000002018 24 6 0.000000293 -0.000000301 -0.000002172 25 6 -0.000000194 0.000000119 0.000004024 26 6 0.000000621 -0.000000774 -0.000002832 27 6 -0.000000376 0.000000630 -0.000001972 28 6 0.000000278 -0.000000436 -0.000003012 29 6 -0.000000706 0.000000971 -0.000002201 30 6 -0.000000335 0.000000506 -0.000002866 31 6 -0.000000574 0.000000921 -0.000003139 32 1 0.000000528 -0.000000734 -0.000000592 33 1 0.000000536 -0.000000786 0.000000892 34 1 0.000000892 -0.000001388 0.000001124 35 1 -0.000000733 0.000001086 -0.000001319 36 1 -0.000000606 0.000000838 -0.000000901 37 1 -0.000000230 0.000000373 -0.000002078 38 1 -0.000000614 0.000000845 0.000001320 39 1 -0.000001108 0.000001612 0.000001367 40 1 0.000000458 -0.000000683 0.000002012 41 1 -0.000001449 0.000001995 0.000002306 42 1 0.000000987 -0.000001528 0.000003173 43 1 0.000001577 -0.000002103 -0.000002207 44 1 -0.000000569 0.000000684 0.000004241 45 1 0.000001061 -0.000001453 -0.000003048 46 1 -0.000000629 0.000000954 -0.000001433 47 1 0.000000601 -0.000000748 -0.000003595 48 1 -0.000001139 0.000001677 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000052 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= 1.77D-11 DEPred=-1.05D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.94209089D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000351 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.921897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632855 2.627166 2 9 0 -3.562651 -1.018477 1.751320 3 9 0 -6.953606 -0.906278 -1.480952 4 8 0 -0.769913 0.275759 -1.203442 5 7 0 -2.139009 1.986197 0.764099 6 7 0 1.556382 -1.068339 0.257608 7 7 0 -1.855424 2.696722 -0.349228 8 7 0 -3.726599 3.486182 0.631546 9 7 0 8.613776 0.927659 -1.745998 10 6 0 -1.497871 -0.216095 -0.101668 11 6 0 -0.873049 -1.582450 0.305176 12 6 0 -1.382042 0.793750 1.068227 13 6 0 -2.971757 -0.418657 -0.466333 14 6 0 -0.802274 -2.536177 -0.888732 15 6 0 0.489367 -1.405829 0.914326 16 6 0 -3.934345 -0.803623 0.467667 17 6 0 -3.417783 -0.208039 -1.772166 18 6 0 2.655983 -0.964122 1.077920 19 6 0 -5.274486 -0.974150 0.158707 20 6 0 -4.752328 -0.367973 -2.134236 21 6 0 -3.261148 2.458906 1.325348 22 6 0 2.411945 -1.233540 2.402313 23 6 0 -5.660330 -0.748638 -1.156114 24 6 0 3.943131 -0.572108 0.491549 25 6 0 -2.836292 3.584683 -0.383307 26 6 0 5.139638 -0.645012 1.221751 27 6 0 3.983025 -0.109330 -0.832988 28 6 0 6.342563 -0.258827 0.652478 29 6 0 5.180564 0.278015 -1.414116 30 6 0 6.367981 0.206222 -0.671354 31 6 0 7.605721 0.603663 -1.263641 32 1 0 -1.530989 -2.008822 1.069287 33 1 0 -0.331562 1.063800 1.198845 34 1 0 -1.765712 0.383490 2.000940 35 1 0 -0.133836 -2.135202 -1.652068 36 1 0 -1.794033 -2.674827 -1.327210 37 1 0 -0.424441 -3.511185 -0.570236 38 1 0 -0.985528 1.225394 -1.277907 39 1 0 -2.686386 0.083461 -2.517747 40 1 0 -5.988708 -1.269825 0.918450 41 1 0 -5.088761 -0.202523 -3.151984 42 1 0 -3.687270 2.036050 2.224055 43 1 0 3.095248 -1.209183 3.239869 44 1 0 -2.900731 4.328116 -1.165729 45 1 0 5.137257 -1.017367 2.241154 46 1 0 3.057589 -0.056016 -1.396309 47 1 0 7.264180 -0.319558 1.222262 48 1 0 5.204234 0.637776 -2.437821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545629 4.266738 6.301769 0.000000 5 N 4.998368 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332744 8.687275 3.058254 4.821061 7 N 5.869788 4.596697 6.344594 2.787306 1.350838 8 N 7.094606 4.644644 5.845505 4.734552 2.188142 9 N 9.345219 12.817334 15.677275 9.421940 11.092496 10 C 3.815783 2.888027 5.669553 1.409167 2.451673 11 C 2.840274 3.105376 6.373432 2.395727 3.814250 12 C 3.593756 2.916477 6.358517 2.409045 1.444791 13 C 4.998403 2.372114 4.137916 2.423565 2.826792 14 C 3.952733 4.110106 6.391101 2.829678 4.997057 15 C 1.749177 4.155653 7.834843 2.983030 4.293806 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233279 3.618390 3.615853 2.751131 3.589231 18 C 2.536731 6.255224 9.944616 4.298684 5.638689 19 C 6.554758 2.338538 2.347878 4.869179 4.354466 20 C 7.394411 4.115341 2.358427 4.140097 4.557620 21 C 5.884042 3.516325 5.730099 4.167393 1.340765 22 C 1.712524 6.013805 10.143984 5.040206 5.810476 23 C 7.505983 3.595309 1.342733 4.996781 4.854508 24 C 3.975729 7.623846 11.078868 5.079828 6.603910 25 C 7.016584 5.125750 6.190787 3.986417 2.087559 26 C 4.702747 8.726383 12.394330 6.453850 7.753155 27 C 4.966849 8.027604 10.984757 4.782881 6.664925 28 C 6.077122 9.994888 13.481797 7.370043 8.774375 29 C 6.285554 9.388540 12.192010 5.954205 7.825513 30 C 6.759501 10.294984 13.392453 7.158036 8.808956 31 C 8.184045 11.681347 14.639028 8.382266 10.049024 32 H 2.797422 2.360848 6.092955 3.311170 4.052531 33 H 3.241551 3.883431 7.410397 2.565958 2.075255 34 H 3.293403 2.292774 6.379759 3.357273 2.058590 35 H 4.400738 4.958518 6.931724 2.533495 5.181169 36 H 4.822392 3.917761 5.456427 3.125716 5.120325 37 H 3.893437 4.631585 7.088367 3.855030 5.911126 38 H 5.145153 4.566479 6.340600 0.976647 2.465589 39 H 6.427003 4.495224 4.501521 2.331790 3.832824 40 H 6.972940 2.577324 2.611575 5.841839 5.044372 41 H 8.347118 5.199729 2.601012 4.762145 5.369100 42 H 5.780853 3.093403 5.749202 4.832943 2.128631 43 H 2.449394 6.824938 11.106637 6.073511 6.613421 44 H 7.958260 6.126447 6.627522 4.578580 3.128744 45 H 4.435289 8.713687 12.651300 6.959316 8.009191 46 H 4.893370 7.393340 10.047594 3.846692 5.986871 47 H 6.780742 10.862259 14.484373 8.413388 9.692594 48 H 7.109458 9.856487 12.292794 6.111070 8.123653 6 7 8 9 10 6 N 0.000000 7 N 5.117065 0.000000 8 N 6.985225 2.255318 0.000000 9 N 7.602977 10.709094 12.825116 0.000000 10 C 3.191216 2.945103 4.383114 10.308123 0.000000 11 C 2.483688 4.438988 5.825830 10.025358 1.556550 12 C 3.571948 2.419622 3.596780 10.385286 1.549793 13 C 4.631438 3.311419 4.125880 11.733486 1.531781 14 C 3.005313 5.365018 6.865255 10.069512 2.546783 15 C 1.297574 4.891374 6.464217 8.861631 2.529195 16 C 5.501116 4.152306 4.297957 12.858966 2.570163 17 C 5.440810 3.592124 4.418197 12.085069 2.544934 18 C 1.375826 5.982585 7.793703 6.859202 4.382405 19 C 6.832233 5.042151 4.744902 14.146681 3.860734 20 C 6.783159 4.579374 4.853471 13.434364 3.840038 21 C 6.065485 2.199277 1.324123 12.360894 3.507299 22 C 2.314959 6.420932 7.943117 7.768009 4.753080 23 C 7.360826 5.196045 4.986857 14.384299 4.326838 24 C 2.448989 6.709351 8.678368 5.391739 5.484811 25 C 6.430938 1.323532 1.353616 11.833036 4.039382 26 C 3.734770 7.909871 9.799248 4.832232 6.781735 27 C 2.828020 6.495802 8.631968 4.832472 5.530502 28 C 4.870192 8.771868 10.743070 3.509821 7.876736 29 C 4.212129 7.515933 9.685795 3.509862 6.824086 30 C 5.063494 8.598299 10.693747 2.592089 7.897754 31 C 6.457886 9.732950 11.845764 1.163537 9.213987 32 H 3.327940 4.925402 5.933581 10.930005 2.141519 33 H 2.999379 2.717557 4.209042 9.418583 2.165580 34 H 4.022849 3.298845 3.917526 11.048503 2.202771 35 H 2.764398 5.292329 7.051439 9.268800 2.819096 36 H 4.039521 5.460197 6.747560 11.021605 2.763155 37 H 3.252151 6.374533 7.830177 10.137807 3.497060 38 H 3.752376 1.945243 4.033688 9.615321 1.929747 39 H 5.199069 3.496013 4.751694 11.357901 2.709195 40 H 7.576654 5.867243 5.274377 15.005358 4.724257 41 H 7.518835 5.168707 5.456842 13.820768 4.711593 42 H 6.403127 3.227063 2.154185 12.973264 3.908275 43 H 3.358843 7.255816 8.682592 7.738159 5.766180 44 H 7.142371 2.102566 2.149676 12.020136 4.873407 45 H 4.093864 8.330794 10.071779 5.636195 7.082074 46 H 2.452318 5.728144 7.917358 5.653416 4.738558 47 H 5.836968 9.733176 11.646022 3.491064 8.862112 48 H 4.845925 7.644622 9.863783 3.491078 7.148770 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060878 0.000000 15 C 1.502810 2.892059 3.854882 2.489387 0.000000 16 C 3.162991 3.070265 1.395396 3.827719 4.486802 17 C 3.560902 3.635334 1.395886 3.611311 4.890579 18 C 3.665178 4.404072 5.861204 4.277689 2.217226 19 C 4.445687 4.370792 2.449858 4.851570 5.829178 20 C 4.740727 4.792098 2.440267 4.674967 6.151930 21 C 4.803782 2.523865 3.402092 5.991583 5.401062 22 C 3.912915 4.503779 6.154463 4.781114 2.437231 23 C 5.074315 5.062648 2.795194 5.183387 6.522071 24 C 4.924542 5.527711 6.982605 5.318046 3.578032 25 C 5.570242 3.465703 4.006492 6.469746 6.135884 26 C 6.153966 6.680263 8.288281 6.583082 4.722115 27 C 5.200669 5.763169 6.971307 5.365798 4.115782 28 C 7.344226 7.807067 9.382636 7.655740 5.970266 29 C 6.562280 7.035325 8.236746 6.632500 5.501300 30 C 7.522331 7.964558 9.362864 7.679881 6.298507 31 C 8.895493 9.287283 10.656636 8.982958 7.708702 32 H 1.094781 2.806528 2.638668 2.154755 2.114108 33 H 2.845081 1.092472 3.455593 4.188005 2.618004 34 H 2.745429 1.088792 2.861017 4.219345 3.076974 35 H 2.163972 4.187695 3.522257 1.090996 2.739844 36 H 2.169374 4.235431 2.686717 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786087 3.728879 39 H 3.745976 3.881370 2.131163 3.614701 4.907394 40 H 5.161764 5.049966 3.426967 5.636369 6.479504 41 H 5.623912 5.704604 3.426535 5.379798 7.007021 42 H 4.969455 2.862399 3.711567 6.238422 5.568323 43 H 4.949660 5.364131 7.153280 5.830690 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339646 6.867107 8.570009 6.883386 4.849150 46 H 4.546973 5.148433 6.111414 4.615992 3.709015 47 H 8.285556 8.718964 10.374757 8.627710 6.868253 48 H 7.027574 7.462957 8.476417 6.967912 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374534 0.000000 18 C 6.620468 6.751687 0.000000 19 C 1.385826 2.786134 7.983570 0.000000 20 C 2.762026 1.392008 8.096692 2.428515 0.000000 21 C 3.439899 4.090443 6.840378 4.147343 4.709945 22 C 6.648540 7.243180 1.373374 8.011384 8.523866 23 C 2.370383 2.387632 8.613850 1.388699 1.387838 24 C 7.880914 7.709734 1.467738 9.232382 9.085561 25 C 4.602946 4.080663 7.279553 5.198224 4.728683 26 C 9.106644 9.076560 2.508199 10.473413 10.449421 27 C 8.053478 7.460815 2.478564 9.350555 8.835528 28 C 10.292998 10.057128 3.777475 11.649520 11.440031 29 C 9.369771 8.619513 3.758545 10.646584 9.979891 30 C 10.414177 9.856194 4.267153 11.731552 11.230806 31 C 11.753766 11.065039 5.695679 13.054206 12.426721 32 H 2.755099 3.857028 4.315346 3.989169 4.830318 33 H 4.123340 4.468695 3.612827 5.446799 5.718616 34 H 2.909146 4.161198 4.713747 4.189094 5.155992 35 H 4.550852 3.809552 4.075212 5.572542 4.968506 36 H 3.362131 2.986568 5.339832 4.148952 3.837235 37 H 4.552753 4.616872 4.323536 5.521851 5.572835 38 H 3.982394 2.866162 4.858447 5.029613 4.178624 39 H 3.355148 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651565 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348087 4.591116 7.109959 3.980732 5.090027 43 H 7.567349 8.279031 2.219691 8.921953 9.548460 44 H 5.483710 4.605628 7.994924 5.958428 5.140007 45 H 9.245805 9.484221 2.740925 10.618044 10.833727 46 H 7.274645 6.488051 2.666038 8.525521 7.850902 47 H 11.234354 11.094294 4.655296 12.600706 12.476574 48 H 9.697068 8.688939 4.628185 10.915303 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711907 8.835110 0.000000 24 C 7.860273 2.536344 9.745380 0.000000 25 C 2.089828 7.649767 5.229732 8.000303 0.000000 26 C 8.956464 3.029917 11.059128 1.403617 9.169623 27 C 7.983251 3.768197 9.669924 1.403621 7.768592 28 C 10.003504 4.411547 12.148266 2.425143 10.004838 29 C 9.139116 4.951280 10.892455 2.426007 8.733075 30 C 10.088683 5.212539 12.075886 2.799650 9.808955 31 C 11.324029 6.617389 13.335231 4.228202 10.894820 32 H 4.797875 4.233763 4.857153 5.688929 5.924622 33 H 3.247275 3.775307 6.101355 4.631357 3.889951 34 H 2.645771 4.497633 5.139723 5.981832 4.132603 35 H 6.304832 4.871550 5.719324 4.864156 6.452140 36 H 5.961853 5.803180 4.322931 6.375293 6.415506 37 H 6.876200 4.697744 5.948904 5.370405 7.496887 38 H 3.671094 5.579713 5.075964 5.536575 3.129198 39 H 4.554390 7.206556 3.375023 7.310002 4.103275 40 H 4.637735 8.530776 2.164090 9.965464 5.932837 41 H 5.519952 9.390091 2.146725 9.746128 5.204049 42 H 1.080769 6.922602 4.803436 8.247853 3.149724 43 H 7.584460 1.081201 9.808003 2.945849 8.443442 44 H 3.135173 8.478647 5.778314 8.578881 1.081216 45 H 9.135446 2.738618 11.322612 2.164558 9.573095 46 H 7.325208 4.029013 8.748688 2.148149 7.001335 47 H 10.886369 5.076620 13.148527 3.409852 10.947168 48 H 9.441432 5.892842 11.027406 3.411071 8.806551 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076450 7.512779 8.386297 33 H 5.731893 4.911237 6.825819 6.150492 7.008350 34 H 7.024871 6.428218 8.244698 7.741090 8.563267 35 H 6.187813 4.660858 7.125690 5.841497 6.979806 36 H 7.661145 6.340381 8.715527 7.574419 8.680384 37 H 6.510387 5.573816 7.606919 6.818083 7.743794 38 H 6.874909 5.163910 7.722061 6.239933 7.448538 39 H 8.704089 6.881615 9.575458 7.946367 9.241526 40 H 11.149999 10.190670 12.375505 11.514743 12.545675 41 H 11.133082 9.363960 12.047916 10.426415 11.729345 42 H 9.279387 8.531213 10.408356 9.745022 10.622605 43 H 2.927562 4.311146 4.259439 5.312238 5.292619 44 H 9.750876 8.196813 10.477805 9.042806 10.155955 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323222 3.300972 0.000000 34 H 9.926213 2.578028 1.778472 0.000000 35 H 8.219063 3.061663 4.289570 4.727715 0.000000 36 H 9.955295 2.501190 4.743111 4.520031 1.775664 37 H 9.049657 2.483863 4.905993 4.855764 1.774300 38 H 8.613728 4.033237 2.566726 3.473949 3.486973 39 H 10.381274 4.310383 4.507694 4.621275 3.491042 40 H 13.895322 4.521076 6.125988 4.662503 6.452594 41 H 12.859458 5.808579 6.569948 6.159439 5.525965 42 H 11.905772 4.726947 3.641030 2.544233 6.711972 43 H 6.626641 5.172322 4.590780 5.263125 5.934268 44 H 11.147496 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842643 5.943539 7.047772 6.647643 46 H 4.597639 5.563062 4.413066 5.915969 3.817541 47 H 2.673705 8.957233 7.720721 9.090631 8.141804 48 H 2.673387 8.041611 6.637158 8.267248 6.066449 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983445 4.821908 0.000000 39 H 3.133979 4.672331 2.394605 0.000000 40 H 4.961080 6.180692 6.006822 4.954207 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195820 7.016120 4.496700 5.224850 4.234387 43 H 6.849189 5.674885 6.556691 8.261256 9.376083 44 H 7.091689 8.242649 3.647940 4.459932 6.724310 45 H 7.970143 6.712342 7.409607 9.223251 11.207158 46 H 5.513726 4.974447 4.242973 5.854086 9.416312 47 H 9.700429 8.515540 8.757592 10.637850 13.290386 48 H 7.821926 7.237661 6.324860 7.910470 11.839994 41 42 43 44 45 41 H 0.000000 42 H 5.989756 0.000000 43 H 10.432984 7.587224 0.000000 44 H 5.409193 4.166874 9.274844 0.000000 45 H 11.589709 9.337876 2.281233 10.236713 0.000000 46 H 8.334679 7.935799 4.777589 7.401037 4.298879 47 H 13.105071 11.246633 4.716160 11.429295 2.459447 48 H 10.351902 10.136425 6.332079 8.995959 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628037 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1702850282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1160265239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 420. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001377 -0.000001674 -0.000001159 2 9 0.000000907 -0.000001225 0.000001097 3 9 -0.000000736 0.000000892 0.000002650 4 8 -0.000000390 0.000000845 0.000000749 5 7 0.000000163 -0.000000374 0.000002536 6 7 0.000000062 -0.000000186 -0.000001440 7 7 -0.000000145 0.000000284 0.000002845 8 7 0.000000299 -0.000000601 0.000004368 9 7 -0.000000877 0.000001206 -0.000003359 10 6 -0.000000320 0.000000149 0.000000432 11 6 0.000000155 -0.000000420 -0.000000719 12 6 0.000000492 -0.000000868 0.000001226 13 6 -0.000000369 0.000000151 0.000001336 14 6 -0.000000416 0.000000726 -0.000001189 15 6 0.000000498 -0.000000604 -0.000001380 16 6 0.000000386 -0.000000239 0.000000904 17 6 -0.000000663 0.000001104 0.000001677 18 6 0.000000739 -0.000000622 -0.000001776 19 6 0.000000036 -0.000000186 0.000001813 20 6 -0.000000909 0.000001384 0.000001938 21 6 0.000000538 -0.000001026 0.000003090 22 6 0.000001020 -0.000001591 -0.000001995 23 6 -0.000000559 0.000000571 0.000002447 24 6 0.000000130 -0.000000288 -0.000002244 25 6 -0.000000092 0.000000220 0.000003236 26 6 0.000000434 -0.000000754 -0.000002798 27 6 -0.000000382 0.000000453 -0.000001702 28 6 0.000000395 -0.000000320 -0.000003164 29 6 -0.000000732 0.000001001 -0.000002336 30 6 -0.000000388 0.000000439 -0.000002666 31 6 -0.000000307 0.000000960 -0.000003295 32 1 0.000000515 -0.000000732 -0.000000557 33 1 0.000000601 -0.000000842 0.000000863 34 1 0.000001017 -0.000001290 0.000001114 35 1 -0.000000756 0.000001045 -0.000001313 36 1 -0.000000563 0.000000840 -0.000000881 37 1 -0.000000201 0.000000330 -0.000002094 38 1 -0.000000596 0.000000777 0.000001256 39 1 -0.000001259 0.000001608 0.000001311 40 1 0.000000464 -0.000000684 0.000001988 41 1 -0.000001472 0.000002013 0.000002259 42 1 0.000001113 -0.000001537 0.000003015 43 1 0.000001474 -0.000002140 -0.000002218 44 1 -0.000000625 0.000000783 0.000004236 45 1 0.000001113 -0.000001400 -0.000003074 46 1 -0.000000658 0.000000928 -0.000001464 47 1 0.000000599 -0.000000726 -0.000003588 48 1 -0.000001112 0.000001623 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004368 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000070 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= -2.68D-11 DEPred=-2.92D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.22109845D-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: 0.44853 0.55147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 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-0.00161 D96 3.13993 -0.00000 -0.00000 -0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13173 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 -0.00000 0.00000 -0.00000 -3.12119 D105 3.13345 0.00000 0.00000 -0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D114 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.125675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632819 2.627170 2 9 0 -3.562657 -1.018496 1.751310 3 9 0 -6.953595 -0.906292 -1.480981 4 8 0 -0.769910 0.275788 -1.203423 5 7 0 -2.139032 1.986197 0.764125 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696737 -0.349193 8 7 0 -3.726641 3.486161 0.631566 9 7 0 8.613795 0.927595 -1.746024 10 6 0 -1.497873 -0.216082 -0.101658 11 6 0 -0.873043 -1.582436 0.305176 12 6 0 -1.382057 0.793754 1.068246 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536155 -0.888739 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803633 0.467657 17 6 0 -3.417775 -0.208023 -1.772167 18 6 0 2.655988 -0.964108 1.077920 19 6 0 -5.274483 -0.974167 0.158687 20 6 0 -4.752317 -0.367963 -2.134246 21 6 0 -3.261185 2.458885 1.325364 22 6 0 2.411947 -1.233509 2.402316 23 6 0 -5.660322 -0.748645 -1.156133 24 6 0 3.943139 -0.572107 0.491546 25 6 0 -2.836323 3.584684 -0.383275 26 6 0 5.139641 -0.644979 1.221759 27 6 0 3.983041 -0.109376 -0.833007 28 6 0 6.342569 -0.258810 0.652480 29 6 0 5.180582 0.277952 -1.414142 30 6 0 6.367995 0.206190 -0.671369 31 6 0 7.605737 0.603613 -1.263662 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331581 1.063811 1.198871 34 1 0 -1.765728 0.383484 2.000954 35 1 0 -0.133832 -2.135170 -1.652073 36 1 0 -1.794023 -2.674809 -1.327214 37 1 0 -0.424423 -3.511162 -0.570250 38 1 0 -0.985531 1.225421 -1.277881 39 1 0 -2.686376 0.083490 -2.517741 40 1 0 -5.988707 -1.269856 0.918424 41 1 0 -5.088746 -0.202505 -3.151994 42 1 0 -3.687312 2.036015 2.224062 43 1 0 3.095248 -1.209147 3.239873 44 1 0 -2.900763 4.328124 -1.165691 45 1 0 5.137255 -1.017295 2.241176 46 1 0 3.057608 -0.056087 -1.396338 47 1 0 7.264182 -0.319517 1.222273 48 1 0 5.204258 0.637675 -2.437859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301770 0.000000 5 N 4.998349 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821083 7 N 5.869766 4.596698 6.344596 2.787308 1.350838 8 N 7.094589 4.644637 5.845488 4.734548 2.188142 9 N 9.345221 12.817355 15.677277 9.421952 11.092555 10 C 3.815772 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593738 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110098 6.391092 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255235 9.944617 4.298679 5.638705 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884026 3.516318 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040192 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623860 11.078869 5.079829 6.603940 25 C 7.016564 5.125747 6.190780 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453844 7.753167 27 C 4.966851 8.027624 10.984760 4.782897 6.664986 28 C 6.077123 9.994901 13.481797 7.370042 8.774399 29 C 6.285555 9.388561 12.192012 5.954222 7.825580 30 C 6.759502 10.295002 13.392454 7.158045 8.809005 31 C 8.184047 11.681366 14.639030 8.382277 10.049079 32 H 2.797424 2.360847 6.092959 3.311170 4.052529 33 H 3.241528 3.883432 7.410397 2.565955 2.075255 34 H 3.293388 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958510 6.931708 2.533496 5.181169 36 H 4.822399 3.917748 5.456415 3.125725 5.120323 37 H 3.893454 4.631580 7.088361 3.855030 5.911125 38 H 5.145133 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199729 2.601012 4.762147 5.369098 42 H 5.780841 3.093391 5.749184 4.832937 2.128631 43 H 2.449392 6.824945 11.106639 6.073496 6.613414 44 H 7.958239 6.126445 6.627515 4.578579 3.128744 45 H 4.435290 8.713693 12.651301 6.959304 8.009182 46 H 4.893371 7.393364 10.047597 3.846719 5.986952 47 H 6.780742 10.862269 14.484373 8.413383 9.692608 48 H 7.109460 9.856512 12.292796 6.111095 8.123738 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825193 0.000000 10 C 3.191224 2.945104 4.383108 10.308140 0.000000 11 C 2.483687 4.438990 5.825825 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385331 1.549793 13 C 4.631443 3.311421 4.125868 11.733497 1.531781 14 C 3.005305 5.365021 6.865246 10.069493 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297946 12.858980 2.570163 17 C 5.440810 3.592125 4.418182 12.085073 2.544934 18 C 1.375826 5.982596 7.793721 6.859202 4.382409 19 C 6.832236 5.042153 4.744888 14.146692 3.860733 20 C 6.783159 4.579375 4.853453 13.434364 3.840038 21 C 6.065507 2.199277 1.324123 12.360964 3.507294 22 C 2.314959 6.420923 7.943117 7.768012 4.753076 23 C 7.360827 5.196047 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678403 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833107 4.039379 26 C 3.734771 7.909877 9.799266 4.832232 6.781738 27 C 2.828017 6.495864 8.632038 4.832473 5.530522 28 C 4.870193 8.771887 10.743102 3.509821 7.876742 29 C 4.212126 7.516003 9.685874 3.509862 6.824107 30 C 5.063493 8.598346 10.693808 2.592089 7.897769 31 C 6.457886 9.733004 11.845834 1.163537 9.214004 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999406 2.717555 4.209044 9.418636 2.165580 34 H 4.022869 3.298845 3.917527 11.048547 2.202772 35 H 2.764393 5.292331 7.051429 9.268782 2.819095 36 H 4.039516 5.460201 6.747547 11.021588 2.763156 37 H 3.252135 6.374535 7.830169 10.137771 3.497060 38 H 3.752384 1.945245 4.033686 9.615349 1.929747 39 H 5.199068 3.496014 4.751680 11.357902 2.709196 40 H 7.576658 5.867246 5.274365 15.005370 4.724257 41 H 7.518833 5.168708 5.456823 13.820763 4.711593 42 H 6.403148 3.227062 2.154185 12.973334 3.908268 43 H 3.358842 7.255802 8.682590 7.738164 5.766174 44 H 7.142388 2.102567 2.149676 12.020210 4.873404 45 H 4.093868 8.330779 10.071773 5.636195 7.082071 46 H 2.452313 5.728231 7.917446 5.653417 4.738586 47 H 5.836969 9.733183 11.646043 3.491064 8.862115 48 H 4.845922 7.644714 9.863884 3.491079 7.148797 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851561 5.829179 20 C 4.740727 4.792097 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402081 5.991574 5.401066 22 C 3.912915 4.503777 6.154461 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183378 6.522071 24 C 4.924541 5.527737 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153968 6.680274 8.288283 6.583084 4.722117 27 C 5.200666 5.763219 6.971319 5.365772 4.115780 28 C 7.344227 7.807086 9.382640 7.655737 5.970267 29 C 6.562277 7.035378 8.236759 6.632473 5.501298 30 C 7.522331 7.964596 9.362873 7.679865 6.298507 31 C 8.895493 9.287325 10.656646 8.982940 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623912 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711553 6.238410 5.568327 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419487 4.448450 4.798542 7.183225 6.978360 45 H 6.339651 6.867102 8.570008 6.883400 4.849154 46 H 4.546968 5.148498 6.111431 4.615952 3.709012 47 H 8.285558 8.718976 10.374759 8.627712 6.868254 48 H 7.027569 7.463021 8.476434 6.967875 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090430 6.840398 4.147331 4.709931 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602941 4.080654 7.279567 5.198219 4.728674 26 C 9.106650 9.076557 2.508199 10.473417 10.449418 27 C 8.053492 7.460819 2.478564 9.350566 8.835529 28 C 10.293005 10.057127 3.777475 11.649526 11.440028 29 C 9.369786 8.619518 3.758545 10.646595 9.979892 30 C 10.414189 9.856196 4.267154 11.731561 11.230805 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755102 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612846 5.446800 5.718615 34 H 2.909149 4.161200 4.713764 4.189097 5.155994 35 H 4.550841 3.809541 4.075211 5.572529 4.968493 36 H 3.362118 2.986567 5.339829 4.148938 3.837230 37 H 4.552749 4.616870 4.323528 5.521845 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591101 7.109981 3.980714 5.090009 43 H 7.567352 8.279025 2.219692 8.921957 9.548457 44 H 5.483707 4.605621 7.994936 5.958424 5.139998 45 H 9.245808 9.484217 2.740926 10.618047 10.833725 46 H 7.274663 6.488059 2.666037 8.525534 7.850905 47 H 11.234359 11.094291 4.655296 12.600710 12.476570 48 H 9.697085 8.688947 4.628185 10.915315 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711893 8.835111 0.000000 24 C 7.860308 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229725 8.000333 0.000000 26 C 8.956483 3.029917 11.059128 1.403617 9.169634 27 C 7.983317 3.768199 9.669929 1.403621 7.768660 28 C 10.003535 4.411548 12.148268 2.425143 10.004863 29 C 9.139190 4.951283 10.892459 2.426007 8.733152 30 C 10.088740 5.212541 12.075889 2.799651 9.809010 31 C 11.324093 6.617391 13.335235 4.228203 10.894884 32 H 4.797869 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775302 6.101355 4.631389 3.889952 34 H 2.645771 4.497635 5.139726 5.981858 4.132603 35 H 6.304824 4.871555 5.719310 4.864150 6.452135 36 H 5.961841 5.803182 4.322920 6.375286 6.415502 37 H 6.876193 4.697749 5.948899 5.370387 7.496884 38 H 3.671092 5.579699 5.075965 5.536584 3.129197 39 H 4.554379 7.206549 3.375023 7.309999 4.103266 40 H 4.637724 8.530782 2.164090 9.965472 5.932833 41 H 5.519938 9.390086 2.146725 9.746123 5.204038 42 H 1.080769 6.922609 4.803418 8.247890 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443433 44 H 3.135173 8.478639 5.778307 8.578909 1.081216 45 H 9.135444 2.738616 11.322613 2.164558 9.573082 46 H 7.325291 4.029016 8.748694 2.148149 7.001424 47 H 10.886390 5.076620 13.148527 3.409852 10.947181 48 H 9.441524 5.892845 11.027411 3.411071 8.806652 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731906 4.911299 6.825843 6.150557 7.008396 34 H 7.024884 6.428265 8.244719 7.741139 8.563304 35 H 6.187818 4.660831 7.125690 5.841469 6.979792 36 H 7.661147 6.340360 8.715525 7.574396 8.680370 37 H 6.510385 5.573772 7.606908 6.818037 7.743764 38 H 6.874906 5.163943 7.722065 6.239970 7.448559 39 H 8.704084 6.881617 9.575454 7.946369 9.241525 40 H 11.150005 10.190681 12.375512 11.514755 12.545686 41 H 11.133076 9.363957 12.047910 10.426412 11.729341 42 H 9.279409 8.531277 10.408391 9.745094 10.622663 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750885 8.196880 10.477828 9.042885 10.156011 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323273 3.300970 0.000000 34 H 9.926255 2.578026 1.778472 0.000000 35 H 8.219046 3.061663 4.289576 4.727717 0.000000 36 H 9.955280 2.501188 4.743113 4.520029 1.775663 37 H 9.049623 2.483865 4.905995 4.855765 1.774300 38 H 8.613753 4.033237 2.566723 3.473949 3.486973 39 H 10.381274 4.310388 4.507693 4.621277 3.491034 40 H 13.895334 4.521078 6.125988 4.662506 6.452580 41 H 12.859453 5.808584 6.569947 6.159441 5.525951 42 H 11.905837 4.726938 3.641034 2.544233 6.711962 43 H 6.626646 5.172323 4.590772 5.263124 5.934274 44 H 11.147562 6.857714 4.779915 5.184219 7.047457 45 H 4.583082 6.842648 5.943531 7.047770 6.647660 46 H 4.597639 5.563057 4.413148 5.916028 3.817496 47 H 2.673705 8.957234 7.720735 9.090645 8.141810 48 H 2.673388 8.041606 6.637236 8.267308 6.066410 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983452 4.821909 0.000000 39 H 3.133985 4.672331 2.394605 0.000000 40 H 4.961064 6.180685 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195802 7.016110 4.496697 5.224837 4.234370 43 H 6.849192 5.674892 6.556675 8.261248 9.376090 44 H 7.091687 8.242646 3.647940 4.459924 6.724307 45 H 7.970156 6.712359 7.409592 9.223244 11.207163 46 H 5.513693 4.974386 4.243026 5.854092 9.416325 47 H 9.700431 8.515538 8.757589 10.637844 13.290393 48 H 7.821894 7.237601 6.324910 7.910475 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409184 4.166874 9.274832 0.000000 45 H 11.589705 9.337878 2.281226 10.236698 0.000000 46 H 8.334678 7.935876 4.777595 7.401128 4.298879 47 H 13.105065 11.246658 4.716159 11.429306 2.459446 48 H 10.351899 10.136512 6.332086 8.996066 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699457423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156871933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2826 2635. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001731 -0.000001378 2 9 0.000000829 -0.000001196 0.000000967 3 9 -0.000000712 0.000000881 0.000002682 4 8 -0.000000554 0.000000787 0.000000595 5 7 0.000000413 -0.000000531 0.000002278 6 7 0.000000165 -0.000000150 -0.000001387 7 7 -0.000000253 0.000000140 0.000002753 8 7 0.000000261 -0.000000415 0.000004009 9 7 -0.000000789 0.000001249 -0.000003411 10 6 -0.000000076 0.000000052 0.000000568 11 6 0.000000159 -0.000000224 -0.000000592 12 6 0.000000473 -0.000000705 0.000001195 13 6 -0.000000242 0.000000239 0.000001157 14 6 -0.000000387 0.000000559 -0.000001259 15 6 0.000000447 -0.000000629 -0.000001156 16 6 0.000000312 -0.000000363 0.000001374 17 6 -0.000000789 0.000001110 0.000001534 18 6 0.000000530 -0.000000695 -0.000001812 19 6 0.000000111 -0.000000178 0.000001891 20 6 -0.000000974 0.000001346 0.000001986 21 6 0.000000650 -0.000000964 0.000003179 22 6 0.000001168 -0.000001567 -0.000001975 23 6 -0.000000525 0.000000683 0.000002179 24 6 0.000000204 -0.000000302 -0.000002202 25 6 -0.000000203 0.000000222 0.000003719 26 6 0.000000603 -0.000000763 -0.000002818 27 6 -0.000000361 0.000000582 -0.000001904 28 6 0.000000340 -0.000000357 -0.000003173 29 6 -0.000000626 0.000000982 -0.000002201 30 6 -0.000000281 0.000000498 -0.000002814 31 6 -0.000000695 0.000000861 -0.000003095 32 1 0.000000535 -0.000000733 -0.000000581 33 1 0.000000561 -0.000000814 0.000000885 34 1 0.000000949 -0.000001350 0.000001112 35 1 -0.000000734 0.000001074 -0.000001323 36 1 -0.000000582 0.000000840 -0.000000891 37 1 -0.000000215 0.000000352 -0.000002084 38 1 -0.000000599 0.000000802 0.000001285 39 1 -0.000001179 0.000001610 0.000001338 40 1 0.000000445 -0.000000685 0.000002004 41 1 -0.000001468 0.000002002 0.000002282 42 1 0.000001021 -0.000001529 0.000003125 43 1 0.000001529 -0.000002117 -0.000002220 44 1 -0.000000588 0.000000717 0.000004246 45 1 0.000001075 -0.000001439 -0.000003047 46 1 -0.000000644 0.000000943 -0.000001442 47 1 0.000000572 -0.000000744 -0.000003595 48 1 -0.000001143 0.000001650 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 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= -3.64D-12 DEPred=-3.13D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.07912172D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 -0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 -0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 -0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00349 A67 2.12246 0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 -0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00000 0.00000 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 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0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? 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=-1.959204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632833 2.627169 2 9 0 -3.562654 -1.018487 1.751314 3 9 0 -6.953600 -0.906288 -1.480968 4 8 0 -0.769911 0.275776 -1.203431 5 7 0 -2.139022 1.986198 0.764113 6 7 0 1.556385 -1.068334 0.257608 7 7 0 -1.855435 2.696731 -0.349208 8 7 0 -3.726624 3.486170 0.631556 9 7 0 8.613787 0.927622 -1.746012 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873046 -1.582441 0.305176 12 6 0 -1.382051 0.793753 1.068238 13 6 0 -2.971756 -0.418653 -0.466333 14 6 0 -0.802269 -2.536164 -0.888735 15 6 0 0.489370 -1.405818 0.914327 16 6 0 -3.934345 -0.803629 0.467661 17 6 0 -3.417778 -0.208031 -1.772167 18 6 0 2.655986 -0.964113 1.077921 19 6 0 -5.274484 -0.974161 0.158696 20 6 0 -4.752322 -0.367969 -2.134241 21 6 0 -3.261170 2.458894 1.325356 22 6 0 2.411946 -1.233521 2.402315 23 6 0 -5.660326 -0.748643 -1.156125 24 6 0 3.943135 -0.572107 0.491547 25 6 0 -2.836310 3.584684 -0.383290 26 6 0 5.139640 -0.644996 1.221754 27 6 0 3.983034 -0.109354 -0.832998 28 6 0 6.342567 -0.258820 0.652478 29 6 0 5.180574 0.277981 -1.414130 30 6 0 6.367989 0.206204 -0.671363 31 6 0 7.605731 0.603634 -1.263653 32 1 0 -1.530985 -2.008819 1.069286 33 1 0 -0.331573 1.063807 1.198859 34 1 0 -1.765721 0.383487 2.000948 35 1 0 -0.133834 -2.135183 -1.652071 36 1 0 -1.794028 -2.674817 -1.327212 37 1 0 -0.424431 -3.511172 -0.570243 38 1 0 -0.985530 1.225410 -1.277892 39 1 0 -2.686381 0.083477 -2.517744 40 1 0 -5.988707 -1.269843 0.918435 41 1 0 -5.088753 -0.202514 -3.151990 42 1 0 -3.687295 2.036030 2.224058 43 1 0 3.095248 -1.209161 3.239871 44 1 0 -2.900750 4.328120 -1.165708 45 1 0 5.137257 -1.017332 2.241165 46 1 0 3.057599 -0.056051 -1.396324 47 1 0 7.264182 -0.319540 1.222266 48 1 0 5.204247 0.637723 -2.437841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545619 4.266738 6.301770 0.000000 5 N 4.998357 3.468346 6.048721 2.944697 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821074 7 N 5.869775 4.596698 6.344597 2.787307 1.350838 8 N 7.094596 4.644640 5.845496 4.734550 2.188142 9 N 9.345220 12.817346 15.677277 9.421947 11.092530 10 C 3.815777 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593746 2.916477 6.358518 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110101 6.391096 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233276 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944616 4.298682 5.638698 19 C 6.554758 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557620 21 C 5.884033 3.516321 5.730091 4.167390 1.340765 22 C 1.712524 6.013808 10.143984 5.040198 5.810474 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623854 11.078869 5.079829 6.603928 25 C 7.016572 5.125748 6.190784 3.986415 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753164 27 C 4.966850 8.027615 10.984759 4.782890 6.664959 28 C 6.077123 9.994896 13.481797 7.370043 8.774390 29 C 6.285554 9.388552 12.192011 5.954215 7.825550 30 C 6.759502 10.294994 13.392454 7.158041 8.808985 31 C 8.184046 11.681358 14.639030 8.382272 10.049056 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241538 3.883432 7.410397 2.565956 2.075255 34 H 3.293395 2.292775 6.379761 3.357273 2.058590 35 H 4.400744 4.958513 6.931715 2.533495 5.181169 36 H 4.822396 3.917753 5.456420 3.125721 5.120324 37 H 3.893447 4.631582 7.088363 3.855030 5.911126 38 H 5.145142 4.566479 6.340602 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331792 3.832823 40 H 6.972942 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199729 2.601012 4.762146 5.369100 42 H 5.780846 3.093396 5.749192 4.832939 2.128631 43 H 2.449393 6.824941 11.106638 6.073502 6.613417 44 H 7.958248 6.126446 6.627519 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959310 8.009189 46 H 4.893371 7.393353 10.047595 3.846707 5.986914 47 H 6.780742 10.862265 14.484373 8.413386 9.692605 48 H 7.109459 9.856501 12.292795 6.111083 8.123700 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709128 12.825160 0.000000 10 C 3.191221 2.945104 4.383110 10.308133 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311420 4.125873 11.733493 1.531781 14 C 3.005308 5.365020 6.865249 10.069501 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297951 12.858974 2.570163 17 C 5.440810 3.592125 4.418188 12.085072 2.544934 18 C 1.375826 5.982591 7.793714 6.859202 4.382408 19 C 6.832235 5.042153 4.744894 14.146688 3.860733 20 C 6.783159 4.579375 4.853461 13.434365 3.840038 21 C 6.065498 2.199277 1.324123 12.360934 3.507296 22 C 2.314959 6.420927 7.943117 7.768011 4.753078 23 C 7.360826 5.196047 4.986848 14.384302 4.326838 24 C 2.448988 6.709366 8.678388 5.391739 5.484816 25 C 6.430949 1.323532 1.353616 11.833077 4.039380 26 C 3.734770 7.909876 9.799261 4.832232 6.781738 27 C 2.828019 6.495836 8.632006 4.832472 5.530513 28 C 4.870192 8.771881 10.743091 3.509821 7.876740 29 C 4.212127 7.515972 9.685839 3.509862 6.824098 30 C 5.063493 8.598326 10.693783 2.592089 7.897763 31 C 6.457886 9.732981 11.845804 1.163537 9.213997 32 H 3.327940 4.925403 5.933578 10.930004 2.141519 33 H 2.999394 2.717556 4.209043 9.418614 2.165580 34 H 4.022861 3.298845 3.917526 11.048528 2.202771 35 H 2.764395 5.292330 7.051433 9.268790 2.819095 36 H 4.039518 5.460200 6.747552 11.021595 2.763156 37 H 3.252141 6.374534 7.830172 10.137786 3.497060 38 H 3.752380 1.945244 4.033687 9.615337 1.929747 39 H 5.199069 3.496014 4.751686 11.357902 2.709196 40 H 7.576656 5.867245 5.274371 15.005365 4.724257 41 H 7.518834 5.168708 5.456831 13.820766 4.711593 42 H 6.403139 3.227062 2.154185 12.973305 3.908270 43 H 3.358842 7.255808 8.682591 7.738162 5.766177 44 H 7.142381 2.102567 2.149676 12.020179 4.873405 45 H 4.093866 8.330788 10.071780 5.636195 7.082074 46 H 2.452316 5.728190 7.917405 5.653417 4.738574 47 H 5.836968 9.733183 11.646037 3.491064 8.862115 48 H 4.845923 7.644672 9.863838 3.491079 7.148785 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827714 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829178 20 C 4.740726 4.792098 2.440267 4.674963 6.151929 21 C 4.803779 2.523864 3.402086 5.991577 5.401064 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062649 2.795194 5.183381 6.522071 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153967 6.680271 8.288283 6.583082 4.722116 27 C 5.200667 5.763197 6.971314 5.365784 4.115781 28 C 7.344226 7.807079 9.382638 7.655737 5.970267 29 C 6.562278 7.035355 8.236753 6.632485 5.501299 30 C 7.522331 7.964580 9.362870 7.679872 6.298507 31 C 8.895493 9.287307 10.656642 8.982948 7.708702 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076978 35 H 2.163972 4.187696 3.522251 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479505 41 H 5.623911 5.704604 3.426535 5.379794 7.007020 42 H 4.969451 2.862398 3.711559 6.238415 5.568325 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978360 45 H 6.339648 6.867107 8.570009 6.883393 4.849152 46 H 4.546970 5.148468 6.111423 4.615971 3.709013 47 H 8.285557 8.718973 10.374759 8.627710 6.868254 48 H 7.027572 7.462992 8.476427 6.967892 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439892 4.090435 6.840390 4.147336 4.709937 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880918 7.709734 1.467738 9.232386 9.085561 25 C 4.602943 4.080658 7.279561 5.198222 4.728678 26 C 9.106648 9.076558 2.508199 10.473415 10.449420 27 C 8.053485 7.460818 2.478564 9.350561 8.835528 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369780 8.619516 3.758545 10.646590 9.979892 30 C 10.414184 9.856196 4.267153 11.731557 11.230806 31 C 11.753773 11.065041 5.695680 13.054212 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612838 5.446799 5.718616 34 H 2.909148 4.161200 4.713757 4.189096 5.155993 35 H 4.550845 3.809545 4.075212 5.572534 4.968498 36 H 3.362123 2.986567 5.339830 4.148943 3.837232 37 H 4.552751 4.616870 4.323531 5.521847 5.572832 38 H 3.982394 2.866163 4.858447 5.029614 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348078 4.591107 7.109972 3.980721 5.090017 43 H 7.567350 8.279028 2.219691 8.921955 9.548458 44 H 5.483709 4.605624 7.994931 5.958426 5.140003 45 H 9.245807 9.484220 2.740926 10.618046 10.833726 46 H 7.274655 6.488056 2.666037 8.525528 7.850904 47 H 11.234357 11.094293 4.655296 12.600709 12.476572 48 H 9.697077 8.688944 4.628185 10.915310 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711899 8.835110 0.000000 24 C 7.860294 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229729 8.000321 0.000000 26 C 8.956477 3.029917 11.059128 1.403617 9.169632 27 C 7.983287 3.768198 9.669927 1.403621 7.768629 28 C 10.003524 4.411547 12.148267 2.425143 10.004855 29 C 9.139157 4.951281 10.892457 2.426007 8.733117 30 C 10.088716 5.212540 12.075888 2.799650 9.808987 31 C 11.324066 6.617390 13.335234 4.228203 10.894857 32 H 4.797872 4.233764 4.857155 5.688929 5.924620 33 H 3.247277 3.775304 6.101355 4.631375 3.889952 34 H 2.645771 4.497634 5.139725 5.981847 4.132603 35 H 6.304827 4.871553 5.719315 4.864153 6.452137 36 H 5.961846 5.803181 4.322924 6.375289 6.415504 37 H 6.876196 4.697747 5.948901 5.370394 7.496885 38 H 3.671093 5.579705 5.075965 5.536581 3.129197 39 H 4.554383 7.206552 3.375023 7.310001 4.103270 40 H 4.637729 8.530779 2.164090 9.965469 5.932835 41 H 5.519944 9.390088 2.146725 9.746125 5.204043 42 H 1.080769 6.922607 4.803425 8.247875 3.149725 43 H 7.584461 1.081201 9.808003 2.945850 8.443437 44 H 3.135173 8.478643 5.778311 8.578898 1.081216 45 H 9.135448 2.738617 11.322613 2.164558 9.573091 46 H 7.325253 4.029014 8.748691 2.148149 7.001382 47 H 10.886384 5.076620 13.148527 3.409852 10.947179 48 H 9.441483 5.892844 11.027409 3.411071 8.806606 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731903 4.911271 6.825835 6.150528 7.008377 34 H 7.024880 6.428244 8.244711 7.741117 8.563288 35 H 6.187815 4.660844 7.125689 5.841482 6.979798 36 H 7.661145 6.340370 8.715525 7.574407 8.680376 37 H 6.510384 5.573792 7.606911 6.818057 7.743776 38 H 6.874908 5.163928 7.722064 6.239954 7.448550 39 H 8.704087 6.881617 9.575457 7.946369 9.241526 40 H 11.150003 10.190676 12.375509 11.514750 12.545681 41 H 11.133079 9.363958 12.047913 10.426414 11.729343 42 H 9.279402 8.531249 10.408378 9.745062 10.622639 43 H 2.927561 4.311149 4.259440 5.312240 5.292621 44 H 9.750884 8.196850 10.477821 9.042850 10.155988 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323251 3.300971 0.000000 34 H 9.926237 2.578027 1.778472 0.000000 35 H 8.219054 3.061663 4.289574 4.727717 0.000000 36 H 9.955287 2.501189 4.743112 4.520030 1.775664 37 H 9.049637 2.483864 4.905994 4.855765 1.774300 38 H 8.613743 4.033237 2.566724 3.473949 3.486973 39 H 10.381275 4.310386 4.507694 4.621276 3.491037 40 H 13.895329 4.521077 6.125988 4.662505 6.452586 41 H 12.859455 5.808581 6.569948 6.159440 5.525956 42 H 11.905810 4.726942 3.641033 2.544233 6.711966 43 H 6.626643 5.172323 4.590775 5.263125 5.934272 44 H 11.147534 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842645 5.943538 7.047773 6.647652 46 H 4.597639 5.563060 4.413110 5.916001 3.817518 47 H 2.673705 8.957233 7.720731 9.090640 8.141806 48 H 2.673388 8.041609 6.637201 8.267281 6.066428 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133982 4.672331 2.394605 0.000000 40 H 4.961070 6.180687 6.006823 4.954207 0.000000 41 H 4.505253 6.274435 4.731558 2.501090 4.303193 42 H 6.195809 7.016114 4.496698 5.224842 4.234377 43 H 6.849190 5.674889 6.556682 8.261252 9.376086 44 H 7.091688 8.242647 3.647940 4.459927 6.724309 45 H 7.970149 6.712348 7.409600 9.223248 11.207161 46 H 5.513710 4.974415 4.243002 5.854089 9.416319 47 H 9.700429 8.515537 8.757592 10.637848 13.290390 48 H 7.821909 7.237628 6.324887 7.910473 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989746 0.000000 43 H 10.432981 7.587228 0.000000 44 H 5.409188 4.166874 9.274837 0.000000 45 H 11.589707 9.337881 2.281230 10.236708 0.000000 46 H 8.334678 7.935840 4.777592 7.401085 4.298879 47 H 13.105068 11.246650 4.716160 11.429305 2.459447 48 H 10.351901 10.136473 6.332083 8.996017 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700957208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158371893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2425 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1538 434. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001302 -0.000001707 -0.000001328 2 9 0.000000863 -0.000001216 0.000001056 3 9 -0.000000688 0.000000885 0.000002678 4 8 -0.000000500 0.000000781 0.000000637 5 7 0.000000244 -0.000000474 0.000002434 6 7 0.000000094 -0.000000183 -0.000001433 7 7 -0.000000116 0.000000214 0.000002680 8 7 0.000000298 -0.000000580 0.000004170 9 7 -0.000000796 0.000001231 -0.000003408 10 6 -0.000000130 0.000000070 0.000000518 11 6 0.000000159 -0.000000282 -0.000000633 12 6 0.000000503 -0.000000779 0.000001199 13 6 -0.000000257 0.000000229 0.000001214 14 6 -0.000000390 0.000000611 -0.000001242 15 6 0.000000466 -0.000000609 -0.000001213 16 6 0.000000271 -0.000000323 0.000001191 17 6 -0.000000756 0.000001110 0.000001561 18 6 0.000000583 -0.000000671 -0.000001815 19 6 0.000000092 -0.000000183 0.000001849 20 6 -0.000000970 0.000001354 0.000001983 21 6 0.000000560 -0.000000933 0.000003151 22 6 0.000001096 -0.000001587 -0.000001920 23 6 -0.000000532 0.000000647 0.000002283 24 6 0.000000215 -0.000000289 -0.000002213 25 6 -0.000000206 0.000000254 0.000003597 26 6 0.000000599 -0.000000751 -0.000002786 27 6 -0.000000357 0.000000560 -0.000001909 28 6 0.000000349 -0.000000310 -0.000003246 29 6 -0.000000569 0.000000970 -0.000002195 30 6 -0.000000252 0.000000501 -0.000002818 31 6 -0.000000725 0.000000854 -0.000003081 32 1 0.000000532 -0.000000734 -0.000000572 33 1 0.000000579 -0.000000818 0.000000876 34 1 0.000000966 -0.000001330 0.000001117 35 1 -0.000000744 0.000001064 -0.000001316 36 1 -0.000000576 0.000000839 -0.000000888 37 1 -0.000000214 0.000000353 -0.000002087 38 1 -0.000000611 0.000000804 0.000001285 39 1 -0.000001201 0.000001619 0.000001326 40 1 0.000000458 -0.000000686 0.000001989 41 1 -0.000001469 0.000002009 0.000002273 42 1 0.000001063 -0.000001519 0.000003055 43 1 0.000001527 -0.000002120 -0.000002211 44 1 -0.000000588 0.000000733 0.000004236 45 1 0.000001074 -0.000001416 -0.000003043 46 1 -0.000000661 0.000000923 -0.000001449 47 1 0.000000563 -0.000000733 -0.000003579 48 1 -0.000001149 0.000001620 -0.000001975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001463 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 0.000000033 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= 1.32D-11 DEPred=-1.96D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.45972081D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.644176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632790 2.627174 2 9 0 -3.562661 -1.018512 1.751300 3 9 0 -6.953585 -0.906303 -1.481005 4 8 0 -0.769907 0.275811 -1.203406 5 7 0 -2.139051 1.986197 0.764147 6 7 0 1.556393 -1.068327 0.257607 7 7 0 -1.855459 2.696748 -0.349162 8 7 0 -3.726675 3.486145 0.631585 9 7 0 8.613810 0.927543 -1.746044 10 6 0 -1.497874 -0.216071 -0.101650 11 6 0 -0.873039 -1.582426 0.305176 12 6 0 -1.382070 0.793756 1.068263 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802257 -2.536136 -0.888745 15 6 0 0.489375 -1.405799 0.914327 16 6 0 -3.934346 -0.803641 0.467648 17 6 0 -3.417768 -0.208008 -1.772169 18 6 0 2.655993 -0.964096 1.077920 19 6 0 -5.274481 -0.974182 0.158671 20 6 0 -4.752308 -0.367954 -2.134255 21 6 0 -3.261214 2.458868 1.325379 22 6 0 2.411948 -1.233485 2.402317 23 6 0 -5.660315 -0.748650 -1.156150 24 6 0 3.943145 -0.572106 0.491542 25 6 0 -2.836348 3.584686 -0.383248 26 6 0 5.139642 -0.644945 1.221767 27 6 0 3.983055 -0.109421 -0.833026 28 6 0 6.342572 -0.258790 0.652483 29 6 0 5.180598 0.277894 -1.414165 30 6 0 6.368005 0.206164 -0.671382 31 6 0 7.605750 0.603573 -1.263679 32 1 0 -1.530976 -2.008814 1.069282 33 1 0 -0.331595 1.063819 1.198893 34 1 0 -1.765741 0.383477 2.000966 35 1 0 -0.133828 -2.135143 -1.652079 36 1 0 -1.794016 -2.674794 -1.327220 37 1 0 -0.424409 -3.511144 -0.570263 38 1 0 -0.985534 1.225444 -1.277859 39 1 0 -2.686369 0.083516 -2.517737 40 1 0 -5.988707 -1.269881 0.918401 41 1 0 -5.088733 -0.202488 -3.152003 42 1 0 -3.687345 2.035986 2.224069 43 1 0 3.095248 -1.209119 3.239876 44 1 0 -2.900788 4.328131 -1.165657 45 1 0 5.137252 -1.017224 2.241198 46 1 0 3.057626 -0.056156 -1.396365 47 1 0 7.264181 -0.319471 1.222285 48 1 0 5.204279 0.637581 -2.437895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545598 4.266736 6.301772 0.000000 5 N 4.998332 3.468346 6.048719 2.944697 0.000000 6 N 2.562171 5.332759 8.687275 3.058258 4.821100 7 N 5.869747 4.596699 6.344599 2.787309 1.350838 8 N 7.094574 4.644632 5.845476 4.734544 2.188142 9 N 9.345223 12.817371 15.677277 9.421962 11.092602 10 C 3.815763 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593723 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952750 4.110091 6.391085 2.829683 4.997056 15 C 1.749178 4.155661 7.834844 2.983019 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255243 9.944618 4.298676 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557617 21 C 5.884013 3.516313 5.730075 4.167385 1.340765 22 C 1.712524 6.013817 10.143986 5.040181 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079830 6.603963 25 C 7.016546 5.125745 6.190775 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453839 7.753174 27 C 4.966852 8.027641 10.984762 4.782911 6.665039 28 C 6.077124 9.994910 13.481797 7.370040 8.774415 29 C 6.285556 9.388579 12.192013 5.954237 7.825637 30 C 6.759504 10.295016 13.392455 7.158051 8.809044 31 C 8.184048 11.681382 14.639030 8.382285 10.049123 32 H 2.797427 2.360846 6.092962 3.311170 4.052528 33 H 3.241507 3.883433 7.410397 2.565953 2.075255 34 H 3.293376 2.292778 6.379764 3.357273 2.058591 35 H 4.400755 4.958503 6.931696 2.533496 5.181168 36 H 4.822405 3.917737 5.456406 3.125731 5.120322 37 H 3.893467 4.631576 7.088356 3.855031 5.911125 38 H 5.145117 4.566479 6.340603 0.976647 2.465590 39 H 6.426991 4.495224 4.501521 2.331795 3.832821 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369097 42 H 5.780830 3.093382 5.749170 4.832933 2.128630 43 H 2.449391 6.824950 11.106640 6.073483 6.613408 44 H 7.958220 6.126444 6.627511 4.578578 3.128744 45 H 4.435290 8.713695 12.651302 6.959293 8.009169 46 H 4.893373 7.393384 10.047600 3.846745 5.987024 47 H 6.780743 10.862276 14.484372 8.413377 9.692614 48 H 7.109461 9.856533 12.292798 6.111116 8.123812 6 7 8 9 10 6 N 0.000000 7 N 5.117098 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602976 10.709200 12.825254 0.000000 10 C 3.191231 2.945105 4.383103 10.308154 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385366 1.549793 13 C 4.631446 3.311422 4.125859 11.733506 1.531781 14 C 3.005299 5.365022 6.865238 10.069476 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501126 4.152309 4.297938 12.858991 2.570162 17 C 5.440810 3.592126 4.418170 12.085075 2.544934 18 C 1.375826 5.982604 7.793735 6.859203 4.382412 19 C 6.832239 5.042155 4.744878 14.146700 3.860733 20 C 6.783158 4.579376 4.853439 13.434364 3.840038 21 C 6.065524 2.199277 1.324123 12.361019 3.507289 22 C 2.314959 6.420915 7.943116 7.768014 4.753072 23 C 7.360827 5.196049 4.986828 14.384306 4.326838 24 C 2.448988 6.709397 8.678430 5.391740 5.484827 25 C 6.430971 1.323532 1.353616 11.833163 4.039376 26 C 3.734773 7.909879 9.799275 4.832232 6.781739 27 C 2.828015 6.495918 8.632098 4.832473 5.530539 28 C 4.870194 8.771899 10.743124 3.509821 7.876747 29 C 4.212124 7.516062 9.685942 3.509862 6.824125 30 C 5.063493 8.598384 10.693856 2.592089 7.897780 31 C 6.457885 9.733047 11.845890 1.163537 9.214017 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999427 2.717553 4.209046 9.418678 2.165580 34 H 4.022886 3.298845 3.917527 11.048582 2.202772 35 H 2.764388 5.292332 7.051422 9.268767 2.819093 36 H 4.039511 5.460205 6.747537 11.021573 2.763157 37 H 3.252123 6.374536 7.830163 10.137741 3.497060 38 H 3.752390 1.945247 4.033683 9.615371 1.929747 39 H 5.199068 3.496014 4.751668 11.357902 2.709197 40 H 7.576662 5.867248 5.274357 15.005380 4.724256 41 H 7.518831 5.168708 5.456809 13.820759 4.711593 42 H 6.403165 3.227062 2.154185 12.973390 3.908262 43 H 3.358842 7.255791 8.682587 7.738168 5.766169 44 H 7.142402 2.102567 2.149676 12.020267 4.873403 45 H 4.093873 8.330760 10.071761 5.636194 7.082067 46 H 2.452307 5.728308 7.917525 5.653417 4.738611 47 H 5.836971 9.733184 11.646053 3.491063 8.862116 48 H 4.845918 7.644794 9.863973 3.491079 7.148820 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665179 4.404099 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402073 5.991567 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527757 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006481 6.469738 6.135884 26 C 6.153970 6.680281 8.288284 6.583087 4.722118 27 C 5.200663 5.763262 6.971330 5.365749 4.115779 28 C 7.344228 7.807100 9.382642 7.655735 5.970268 29 C 6.562274 7.035422 8.236770 6.632449 5.501297 30 C 7.522330 7.964627 9.362880 7.679852 6.298507 31 C 8.895491 9.287359 10.656654 8.982925 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188010 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076986 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614702 4.907390 40 H 5.161761 5.049967 3.426967 5.636349 6.479509 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711543 6.238400 5.568330 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798538 7.183222 6.978360 45 H 6.339656 6.867094 8.570006 6.883415 4.849158 46 H 4.546963 5.148557 6.111446 4.615916 3.709009 47 H 8.285560 8.718982 10.374759 8.627716 6.868256 48 H 7.027565 7.463077 8.476448 6.967842 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439880 4.090420 6.840414 4.147322 4.709920 22 C 6.648546 7.243171 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232394 9.085559 25 C 4.602938 4.080647 7.279577 5.198216 4.728667 26 C 9.106653 9.076554 2.508200 10.473420 10.449415 27 C 8.053504 7.460823 2.478564 9.350574 8.835530 28 C 10.293010 10.057125 3.777476 11.649530 11.440026 29 C 9.369799 8.619522 3.758545 10.646604 9.979893 30 C 10.414198 9.856198 4.267154 11.731568 11.230805 31 C 11.753789 11.065043 5.695680 13.054223 12.426720 32 H 2.755103 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909152 4.161201 4.713777 4.189099 5.155995 35 H 4.550832 3.809532 4.075211 5.572518 4.968481 36 H 3.362108 2.986567 5.339828 4.148926 3.837227 37 H 4.552745 4.616869 4.323521 5.521840 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348060 4.591089 7.109999 3.980701 5.089996 43 H 7.567354 8.279021 2.219692 8.921961 9.548454 44 H 5.483704 4.605615 7.994944 5.958421 5.139992 45 H 9.245809 9.484213 2.740927 10.618048 10.833722 46 H 7.274678 6.488067 2.666037 8.525544 7.850908 47 H 11.234362 11.094288 4.655296 12.600713 12.476567 48 H 9.697101 8.688953 4.628184 10.915326 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711883 8.835111 0.000000 24 C 7.860336 2.536345 9.745383 0.000000 25 C 2.089828 7.649756 5.229720 8.000356 0.000000 26 C 8.956494 3.029917 11.059128 1.403617 9.169638 27 C 7.983373 3.768202 9.669933 1.403621 7.768718 28 C 10.003558 4.411548 12.148268 2.425144 10.004879 29 C 9.139253 4.951285 10.892463 2.426007 8.733217 30 C 10.088786 5.212543 12.075892 2.799651 9.809054 31 C 11.324145 6.617393 13.335237 4.228203 10.894935 32 H 4.797864 4.233765 4.857160 5.688928 5.924617 33 H 3.247280 3.775297 6.101355 4.631414 3.889952 34 H 2.645771 4.497637 5.139728 5.981879 4.132604 35 H 6.304818 4.871559 5.719298 4.864144 6.452130 36 H 5.961831 5.803184 4.322911 6.375280 6.415499 37 H 6.876188 4.697753 5.948894 5.370372 7.496881 38 H 3.671090 5.579688 5.075966 5.536592 3.129196 39 H 4.554370 7.206543 3.375023 7.309997 4.103259 40 H 4.637717 8.530787 2.164090 9.965479 5.932831 41 H 5.519926 9.390082 2.146725 9.746120 5.204031 42 H 1.080769 6.922614 4.803404 8.247919 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778303 8.578931 1.081216 45 H 9.135435 2.738614 11.322612 2.164559 9.573065 46 H 7.325365 4.029019 8.748700 2.148149 7.001504 47 H 10.886402 5.076619 13.148527 3.409852 10.947185 48 H 9.441604 5.892848 11.027417 3.411071 8.806741 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512773 8.386295 33 H 5.731914 4.911353 6.825860 6.150611 7.008434 34 H 7.024893 6.428306 8.244735 7.741181 8.563335 35 H 6.187824 4.660807 7.125690 5.841444 6.979779 36 H 7.661151 6.340340 8.715524 7.574375 8.680359 37 H 6.510386 5.573733 7.606901 6.817996 7.743739 38 H 6.874902 5.163973 7.722067 6.240001 7.448576 39 H 8.704079 6.881619 9.575450 7.946371 9.241524 40 H 11.150010 10.190691 12.375518 11.514766 12.545694 41 H 11.133072 9.363955 12.047905 10.426409 11.729336 42 H 9.279424 8.531332 10.408415 9.745155 10.622709 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750888 8.196939 10.477843 9.042952 10.156055 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323313 3.300968 0.000000 34 H 9.926288 2.578024 1.778471 0.000000 35 H 8.219032 3.061663 4.289581 4.727719 0.000000 36 H 9.955266 2.501187 4.743115 4.520027 1.775663 37 H 9.049595 2.483866 4.905997 4.855766 1.774300 38 H 8.613774 4.033237 2.566722 3.473950 3.486973 39 H 10.381273 4.310392 4.507692 4.621278 3.491028 40 H 13.895343 4.521079 6.125989 4.662508 6.452569 41 H 12.859448 5.808588 6.569946 6.159442 5.525940 42 H 11.905889 4.726930 3.641037 2.544233 6.711953 43 H 6.626650 5.172324 4.590764 5.263124 5.934279 44 H 11.147614 6.857712 4.779915 5.184220 7.047453 45 H 4.583081 6.842653 5.943520 7.047764 6.647678 46 H 4.597639 5.563052 4.413221 5.916080 3.817454 47 H 2.673705 8.957236 7.720742 9.090653 8.141816 48 H 2.673388 8.041601 6.637304 8.267360 6.066374 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821909 0.000000 39 H 3.133991 4.672333 2.394605 0.000000 40 H 4.961050 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195788 7.016102 4.496694 5.224827 4.234358 43 H 6.849194 5.674897 6.556661 8.261241 9.376095 44 H 7.091686 8.242644 3.647939 4.459917 6.724305 45 H 7.970170 6.712378 7.409577 9.223238 11.207166 46 H 5.513662 4.974329 4.243075 5.854097 9.416337 47 H 9.700436 8.515540 8.757585 10.637839 13.290397 48 H 7.821864 7.237548 6.324955 7.910480 11.840020 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432975 7.587235 0.000000 44 H 5.409176 4.166875 9.274822 0.000000 45 H 11.589701 9.337874 2.281219 10.236678 0.000000 46 H 8.334677 7.935945 4.777600 7.401209 4.298879 47 H 13.105059 11.246674 4.716158 11.429308 2.459445 48 H 10.351896 10.136588 6.332092 8.996159 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697035495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154449684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 264 162. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001201 -0.000001799 -0.000001554 2 9 0.000000796 -0.000001202 0.000001017 3 9 -0.000000660 0.000000872 0.000002712 4 8 -0.000000665 0.000000723 0.000000446 5 7 0.000000370 -0.000000647 0.000002261 6 7 0.000000223 -0.000000155 -0.000001411 7 7 -0.000000153 0.000000118 0.000002575 8 7 0.000000231 -0.000000421 0.000003948 9 7 -0.000000817 0.000001231 -0.000003416 10 6 0.000000109 -0.000000058 0.000000715 11 6 0.000000151 -0.000000099 -0.000000576 12 6 0.000000531 -0.000000637 0.000001186 13 6 -0.000000132 0.000000328 0.000000979 14 6 -0.000000362 0.000000445 -0.000001317 15 6 0.000000436 -0.000000592 -0.000000921 16 6 0.000000144 -0.000000430 0.000001531 17 6 -0.000000873 0.000001116 0.000001445 18 6 0.000000369 -0.000000759 -0.000001915 19 6 0.000000144 -0.000000173 0.000001901 20 6 -0.000001029 0.000001309 0.000002061 21 6 0.000000709 -0.000000876 0.000003210 22 6 0.000001217 -0.000001541 -0.000001828 23 6 -0.000000487 0.000000755 0.000002058 24 6 0.000000352 -0.000000296 -0.000002163 25 6 -0.000000309 0.000000223 0.000003984 26 6 0.000000675 -0.000000769 -0.000002804 27 6 -0.000000403 0.000000656 -0.000002051 28 6 0.000000249 -0.000000440 -0.000003004 29 6 -0.000000666 0.000000957 -0.000002171 30 6 -0.000000271 0.000000536 -0.000002931 31 6 -0.000000651 0.000000907 -0.000003093 32 1 0.000000561 -0.000000738 -0.000000585 33 1 0.000000529 -0.000000775 0.000000903 34 1 0.000000900 -0.000001386 0.000001083 35 1 -0.000000734 0.000001088 -0.000001309 36 1 -0.000000580 0.000000840 -0.000000890 37 1 -0.000000231 0.000000375 -0.000002079 38 1 -0.000000597 0.000000851 0.000001318 39 1 -0.000001126 0.000001610 0.000001371 40 1 0.000000449 -0.000000687 0.000002009 41 1 -0.000001472 0.000002000 0.000002277 42 1 0.000000990 -0.000001480 0.000003105 43 1 0.000001587 -0.000002092 -0.000002230 44 1 -0.000000562 0.000000695 0.000004222 45 1 0.000001047 -0.000001453 -0.000003041 46 1 -0.000000628 0.000000948 -0.000001430 47 1 0.000000595 -0.000000748 -0.000003582 48 1 -0.000001158 0.000001669 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000041 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= 4.00D-11 DEPred=-1.64D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.13056884D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 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D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.822078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632838 2.627168 2 9 0 -3.562654 -1.018487 1.751315 3 9 0 -6.953601 -0.906286 -1.480965 4 8 0 -0.769912 0.275773 -1.203434 5 7 0 -2.139020 1.986197 0.764111 6 7 0 1.556385 -1.068335 0.257608 7 7 0 -1.855434 2.696729 -0.349212 8 7 0 -3.726618 3.486174 0.631557 9 7 0 8.613785 0.927629 -1.746009 10 6 0 -1.497872 -0.216089 -0.101664 11 6 0 -0.873046 -1.582443 0.305175 12 6 0 -1.382049 0.793752 1.068236 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536166 -0.888736 15 6 0 0.489369 -1.405821 0.914326 16 6 0 -3.934345 -0.803628 0.467662 17 6 0 -3.417779 -0.208031 -1.772167 18 6 0 2.655986 -0.964115 1.077920 19 6 0 -5.274485 -0.974159 0.158698 20 6 0 -4.752324 -0.367969 -2.134240 21 6 0 -3.261164 2.458897 1.325357 22 6 0 2.411946 -1.233526 2.402314 23 6 0 -5.660327 -0.748642 -1.156123 24 6 0 3.943135 -0.572108 0.491547 25 6 0 -2.836306 3.584685 -0.383291 26 6 0 5.139639 -0.644995 1.221755 27 6 0 3.983033 -0.109353 -0.832998 28 6 0 6.342566 -0.258817 0.652479 29 6 0 5.180573 0.277983 -1.414129 30 6 0 6.367988 0.206207 -0.671361 31 6 0 7.605729 0.603639 -1.263650 32 1 0 -1.530985 -2.008820 1.069285 33 1 0 -0.331571 1.063805 1.198857 34 1 0 -1.765720 0.383487 2.000946 35 1 0 -0.133834 -2.135187 -1.652071 36 1 0 -1.794028 -2.674818 -1.327212 37 1 0 -0.424432 -3.511174 -0.570243 38 1 0 -0.985530 1.225407 -1.277895 39 1 0 -2.686382 0.083475 -2.517744 40 1 0 -5.988708 -1.269841 0.918438 41 1 0 -5.088755 -0.202514 -3.151989 42 1 0 -3.687288 2.036036 2.224060 43 1 0 3.095248 -1.209167 3.239870 44 1 0 -2.900746 4.328120 -1.165710 45 1 0 5.137256 -1.017330 2.241166 46 1 0 3.057599 -0.056052 -1.396324 47 1 0 7.264180 -0.319536 1.222268 48 1 0 5.204246 0.637725 -2.437840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545622 4.266738 6.301770 0.000000 5 N 4.998360 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821071 7 N 5.869778 4.596698 6.344595 2.787307 1.350838 8 N 7.094598 4.644643 5.845500 4.734551 2.188142 9 N 9.345220 12.817344 15.677277 9.421946 11.092524 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593748 2.916477 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110102 6.391097 2.829679 4.997057 15 C 1.749178 4.155655 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255229 9.944616 4.298682 5.638697 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884035 3.516324 5.730095 4.167391 1.340765 22 C 1.712524 6.013808 10.143984 5.040200 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623852 11.078869 5.079830 6.603924 25 C 7.016575 5.125750 6.190785 3.986416 2.087559 26 C 4.702747 8.726387 12.394331 6.453848 7.753160 27 C 4.966850 8.027614 10.984759 4.782890 6.664955 28 C 6.077123 9.994894 13.481797 7.370043 8.774386 29 C 6.285554 9.388550 12.192011 5.954214 7.825546 30 C 6.759502 10.294992 13.392454 7.158041 8.808980 31 C 8.184046 11.681356 14.639029 8.382271 10.049050 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241541 3.883432 7.410397 2.565957 2.075255 34 H 3.293397 2.292775 6.379760 3.357273 2.058590 35 H 4.400742 4.958514 6.931717 2.533495 5.181169 36 H 4.822395 3.917754 5.456422 3.125720 5.120324 37 H 3.893444 4.631582 7.088364 3.855030 5.911126 38 H 5.145145 4.566479 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780847 3.093401 5.749197 4.832941 2.128631 43 H 2.449393 6.824941 11.106638 6.073505 6.613418 44 H 7.958251 6.126447 6.627520 4.578580 3.128744 45 H 4.435289 8.713689 12.651301 6.959311 8.009186 46 H 4.893371 7.393352 10.047596 3.846706 5.986911 47 H 6.780742 10.862263 14.484373 8.413386 9.692600 48 H 7.109459 9.856500 12.292796 6.111083 8.123695 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709122 12.825152 0.000000 10 C 3.191220 2.945104 4.383112 10.308131 0.000000 11 C 2.483688 4.438989 5.825828 10.025357 1.556551 12 C 3.571958 2.419622 3.596780 10.385307 1.549793 13 C 4.631441 3.311420 4.125876 11.733492 1.531781 14 C 3.005309 5.365019 6.865252 10.069503 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152307 4.297954 12.858972 2.570163 17 C 5.440810 3.592124 4.418192 12.085071 2.544934 18 C 1.375826 5.982591 7.793711 6.859202 4.382407 19 C 6.832234 5.042152 4.744898 14.146687 3.860733 20 C 6.783159 4.579374 4.853465 13.434365 3.840038 21 C 6.065495 2.199277 1.324123 12.360926 3.507297 22 C 2.314959 6.420929 7.943117 7.768010 4.753079 23 C 7.360826 5.196046 4.986852 14.384301 4.326838 24 C 2.448989 6.709364 8.678384 5.391739 5.484816 25 C 6.430947 1.323532 1.353616 11.833070 4.039381 26 C 3.734771 7.909874 9.799255 4.832232 6.781737 27 C 2.828019 6.495833 8.632002 4.832472 5.530512 28 C 4.870192 8.771878 10.743084 3.509821 7.876739 29 C 4.212127 7.515968 9.685833 3.509862 6.824097 30 C 5.063493 8.598322 10.693776 2.592089 7.897761 31 C 6.457886 9.732976 11.845796 1.163537 9.213995 32 H 3.327940 4.925402 5.933579 10.930004 2.141519 33 H 2.999391 2.717556 4.209042 9.418608 2.165580 34 H 4.022859 3.298845 3.917526 11.048524 2.202771 35 H 2.764396 5.292330 7.051436 9.268792 2.819096 36 H 4.039518 5.460199 6.747555 11.021597 2.763156 37 H 3.252143 6.374534 7.830174 10.137789 3.497060 38 H 3.752380 1.945244 4.033688 9.615335 1.929747 39 H 5.199069 3.496012 4.751689 11.357903 2.709196 40 H 7.576656 5.867245 5.274374 15.005364 4.724257 41 H 7.518835 5.168707 5.456835 13.820767 4.711593 42 H 6.403136 3.227062 2.154185 12.973296 3.908273 43 H 3.358843 7.255811 8.682591 7.738161 5.766178 44 H 7.142379 2.102566 2.149676 12.020171 4.873406 45 H 4.093866 8.330786 10.071774 5.636195 7.082073 46 H 2.452316 5.728188 7.917402 5.653416 4.738573 47 H 5.836969 9.733179 11.646030 3.491064 8.862114 48 H 4.845923 7.644668 9.863832 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404080 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803781 2.523864 3.402089 5.991580 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522071 24 C 4.924542 5.527723 6.982607 5.318042 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680268 8.288282 6.583083 4.722116 27 C 5.200667 5.763194 6.971314 5.365785 4.115781 28 C 7.344226 7.807076 9.382638 7.655739 5.970267 29 C 6.562278 7.035351 8.236753 6.632487 5.501299 30 C 7.522331 7.964577 9.362869 7.679873 6.298507 31 C 8.895493 9.287303 10.656641 8.982949 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076978 35 H 2.163972 4.187695 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907393 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711563 6.238418 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339648 6.867104 8.570009 6.883394 4.849152 46 H 4.546970 5.148465 6.111423 4.615972 3.709014 47 H 8.285557 8.718969 10.374758 8.627711 6.868254 48 H 7.027572 7.462989 8.476426 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439896 4.090438 6.840387 4.147340 4.709940 22 C 6.648541 7.243178 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880918 7.709735 1.467738 9.232385 9.085561 25 C 4.602945 4.080659 7.279560 5.198223 4.728680 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053485 7.460818 2.478564 9.350561 8.835529 28 C 10.293001 10.057128 3.777475 11.649523 11.440030 29 C 9.369779 8.619516 3.758545 10.646590 9.979892 30 C 10.414183 9.856196 4.267153 11.731557 11.230807 31 C 11.753772 11.065041 5.695679 13.054211 12.426721 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909148 4.161199 4.713755 4.189095 5.155992 35 H 4.550847 3.809547 4.075212 5.572536 4.968500 36 H 3.362125 2.986568 5.339831 4.148945 3.837234 37 H 4.552751 4.616871 4.323532 5.521848 5.572834 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355148 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348083 4.591111 7.109969 3.980727 5.090021 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483710 4.605625 7.994930 5.958427 5.140004 45 H 9.245806 9.484220 2.740926 10.618045 10.833726 46 H 7.274654 6.488056 2.666037 8.525528 7.850904 47 H 11.234356 11.094293 4.655296 12.600708 12.476573 48 H 9.697077 8.688944 4.628185 10.915309 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835110 0.000000 24 C 7.860289 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229730 8.000318 0.000000 26 C 8.956471 3.029917 11.059128 1.403617 9.169628 27 C 7.983283 3.768199 9.669927 1.403621 7.768626 28 C 10.003518 4.411547 12.148267 2.425143 10.004850 29 C 9.139152 4.951282 10.892458 2.426007 8.733112 30 C 10.088710 5.212540 12.075888 2.799650 9.808982 31 C 11.324058 6.617390 13.335233 4.228202 10.894850 32 H 4.797873 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775305 6.101355 4.631372 3.889952 34 H 2.645771 4.497635 5.139724 5.981844 4.132603 35 H 6.304830 4.871552 5.719318 4.864153 6.452138 36 H 5.961849 5.803181 4.322926 6.375290 6.415505 37 H 6.876198 4.697746 5.948902 5.370396 7.496886 38 H 3.671094 5.579708 5.075965 5.536581 3.129198 39 H 4.554386 7.206554 3.375023 7.310001 4.103271 40 H 4.637733 8.530779 2.164090 9.965468 5.932837 41 H 5.519947 9.390089 2.146725 9.746126 5.204045 42 H 1.080769 6.922605 4.803431 8.247870 3.149725 43 H 7.584460 1.081201 9.808004 2.945850 8.443439 44 H 3.135173 8.478644 5.778312 8.578895 1.081216 45 H 9.135443 2.738617 11.322612 2.164558 9.573088 46 H 7.325249 4.029015 8.748691 2.148149 7.001379 47 H 10.886377 5.076619 13.148527 3.409852 10.947173 48 H 9.441477 5.892844 11.027409 3.411071 8.806601 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731899 4.911267 6.825831 6.150524 7.008372 34 H 7.024877 6.428241 8.244708 7.741114 8.563285 35 H 6.187816 4.660845 7.125690 5.841483 6.979799 36 H 7.661146 6.340371 8.715526 7.574408 8.680377 37 H 6.510387 5.573794 7.606914 6.818060 7.743779 38 H 6.874908 5.163927 7.722063 6.239952 7.448549 39 H 8.704087 6.881617 9.575457 7.946369 9.241526 40 H 11.150002 10.190676 12.375508 11.514749 12.545680 41 H 11.133080 9.363959 12.047914 10.426415 11.729344 42 H 9.279396 8.531244 10.408371 9.745056 10.622632 43 H 2.927561 4.311149 4.259440 5.312241 5.292621 44 H 9.750880 8.196846 10.477816 9.042845 10.155982 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323246 3.300971 0.000000 34 H 9.926233 2.578027 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049640 2.483864 4.905994 4.855765 1.774300 38 H 8.613741 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621276 3.491039 40 H 13.895328 4.521076 6.125988 4.662504 6.452587 41 H 12.859456 5.808581 6.569948 6.159440 5.525959 42 H 11.905801 4.726944 3.641031 2.544233 6.711969 43 H 6.626643 5.172323 4.590777 5.263126 5.934271 44 H 11.147527 6.857715 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943534 7.047770 6.647652 46 H 4.597639 5.563060 4.413107 5.915998 3.817519 47 H 2.673705 8.957233 7.720727 9.090637 8.141807 48 H 2.673387 8.041609 6.637197 8.267277 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133982 4.672332 2.394604 0.000000 40 H 4.961072 6.180688 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501090 4.303193 42 H 6.195814 7.016117 4.496699 5.224846 4.234383 43 H 6.849190 5.674888 6.556685 8.261253 9.376086 44 H 7.091689 8.242648 3.647940 4.459928 6.724310 45 H 7.970150 6.712350 7.409600 9.223248 11.207160 46 H 5.513710 4.974417 4.243001 5.854090 9.416319 47 H 9.700430 8.515540 8.757591 10.637848 13.290389 48 H 7.821910 7.237631 6.324885 7.910474 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409190 4.166874 9.274839 0.000000 45 H 11.589708 9.337875 2.281229 10.236704 0.000000 46 H 8.334680 7.935837 4.777592 7.401082 4.298879 47 H 13.105069 11.246643 4.716159 11.429299 2.459447 48 H 10.351902 10.136467 6.332083 8.996012 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700342277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157757141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2772 1533. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000001686 -0.000001275 2 9 0.000000893 -0.000001220 0.000001085 3 9 -0.000000688 0.000000894 0.000002673 4 8 -0.000000451 0.000000809 0.000000666 5 7 0.000000234 -0.000000444 0.000002456 6 7 0.000000057 -0.000000187 -0.000001424 7 7 -0.000000163 0.000000294 0.000002767 8 7 0.000000273 -0.000000533 0.000004268 9 7 -0.000000835 0.000001217 -0.000003383 10 6 -0.000000178 0.000000114 0.000000504 11 6 0.000000182 -0.000000339 -0.000000667 12 6 0.000000500 -0.000000835 0.000001224 13 6 -0.000000274 0.000000200 0.000001282 14 6 -0.000000391 0.000000677 -0.000001222 15 6 0.000000481 -0.000000614 -0.000001290 16 6 0.000000306 -0.000000291 0.000001104 17 6 -0.000000758 0.000001112 0.000001556 18 6 0.000000673 -0.000000643 -0.000001817 19 6 0.000000039 -0.000000185 0.000001817 20 6 -0.000000942 0.000001364 0.000001971 21 6 0.000000542 -0.000000986 0.000003121 22 6 0.000001062 -0.000001591 -0.000001943 23 6 -0.000000558 0.000000611 0.000002337 24 6 0.000000180 -0.000000288 -0.000002226 25 6 -0.000000105 0.000000175 0.000003401 26 6 0.000000509 -0.000000753 -0.000002791 27 6 -0.000000374 0.000000502 -0.000001796 28 6 0.000000368 -0.000000309 -0.000003218 29 6 -0.000000633 0.000000984 -0.000002255 30 6 -0.000000326 0.000000477 -0.000002742 31 6 -0.000000516 0.000000905 -0.000003189 32 1 0.000000511 -0.000000735 -0.000000559 33 1 0.000000586 -0.000000836 0.000000867 34 1 0.000000990 -0.000001314 0.000001111 35 1 -0.000000756 0.000001051 -0.000001308 36 1 -0.000000578 0.000000838 -0.000000889 37 1 -0.000000208 0.000000337 -0.000002089 38 1 -0.000000602 0.000000787 0.000001284 39 1 -0.000001219 0.000001613 0.000001318 40 1 0.000000464 -0.000000684 0.000001992 41 1 -0.000001465 0.000002008 0.000002276 42 1 0.000001073 -0.000001540 0.000003059 43 1 0.000001508 -0.000002128 -0.000002214 44 1 -0.000000612 0.000000760 0.000004237 45 1 0.000001093 -0.000001415 -0.000003063 46 1 -0.000000664 0.000000930 -0.000001455 47 1 0.000000585 -0.000000733 -0.000003585 48 1 -0.000001132 0.000001628 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004268 RMS 0.000001464 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 0.000000043 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= -4.46D-11 DEPred=-1.82D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.57542973D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.097754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632785 2.627175 2 9 0 -3.562663 -1.018515 1.751299 3 9 0 -6.953583 -0.906305 -1.481009 4 8 0 -0.769907 0.275815 -1.203403 5 7 0 -2.139055 1.986198 0.764150 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855463 2.696750 -0.349158 8 7 0 -3.726682 3.486142 0.631587 9 7 0 8.613813 0.927532 -1.746049 10 6 0 -1.497874 -0.216069 -0.101648 11 6 0 -0.873039 -1.582423 0.305176 12 6 0 -1.382072 0.793758 1.068266 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802256 -2.536133 -0.888745 15 6 0 0.489376 -1.405796 0.914328 16 6 0 -3.934346 -0.803642 0.467646 17 6 0 -3.417767 -0.208006 -1.772169 18 6 0 2.655994 -0.964094 1.077920 19 6 0 -5.274481 -0.974184 0.158668 20 6 0 -4.752306 -0.367953 -2.134256 21 6 0 -3.261220 2.458865 1.325380 22 6 0 2.411949 -1.233480 2.402318 23 6 0 -5.660314 -0.748652 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836354 3.584686 -0.383244 26 6 0 5.139643 -0.644943 1.221767 27 6 0 3.983057 -0.109425 -0.833028 28 6 0 6.342574 -0.258790 0.652482 29 6 0 5.180600 0.277887 -1.414168 30 6 0 6.368008 0.206159 -0.671384 31 6 0 7.605753 0.603565 -1.263682 32 1 0 -1.530974 -2.008813 1.069282 33 1 0 -0.331598 1.063822 1.198897 34 1 0 -1.765744 0.383477 2.000968 35 1 0 -0.133827 -2.135138 -1.652079 36 1 0 -1.794014 -2.674791 -1.327219 37 1 0 -0.424406 -3.511140 -0.570264 38 1 0 -0.985535 1.225448 -1.277856 39 1 0 -2.686367 0.083519 -2.517736 40 1 0 -5.988706 -1.269886 0.918397 41 1 0 -5.088730 -0.202487 -3.152005 42 1 0 -3.687352 2.035981 2.224069 43 1 0 3.095248 -1.209113 3.239876 44 1 0 -2.900795 4.328132 -1.165652 45 1 0 5.137252 -1.017219 2.241199 46 1 0 3.057628 -0.056161 -1.396367 47 1 0 7.264182 -0.319470 1.222285 48 1 0 5.204282 0.637571 -2.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545596 4.266736 6.301772 0.000000 5 N 4.998330 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058258 4.821103 7 N 5.869745 4.596699 6.344599 2.787310 1.350838 8 N 7.094572 4.644630 5.845473 4.734544 2.188142 9 N 9.345223 12.817375 15.677278 9.421964 11.092612 10 C 3.815762 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593720 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952751 4.110090 6.391084 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638720 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884011 3.516311 5.730073 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040179 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623872 11.078870 5.079831 6.603969 25 C 7.016544 5.125744 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453839 7.753178 27 C 4.966852 8.027644 10.984762 4.782913 6.665048 28 C 6.077124 9.994913 13.481797 7.370040 8.774421 29 C 6.285557 9.388583 12.192014 5.954239 7.825647 30 C 6.759504 10.295020 13.392455 7.158053 8.809052 31 C 8.184049 11.681385 14.639031 8.382287 10.049132 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241505 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292779 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931693 2.533496 5.181168 36 H 4.822405 3.917735 5.456404 3.125733 5.120322 37 H 3.893469 4.631575 7.088355 3.855031 5.911125 38 H 5.145115 4.566479 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832820 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780828 3.093380 5.749167 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073481 6.613408 44 H 7.958218 6.126443 6.627510 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959293 8.009172 46 H 4.893373 7.393387 10.047600 3.846748 5.987034 47 H 6.780743 10.862278 14.484372 8.413378 9.692619 48 H 7.109461 9.856537 12.292798 6.111120 8.123823 6 7 8 9 10 6 N 0.000000 7 N 5.117102 0.000000 8 N 6.985265 2.255318 0.000000 9 N 7.602976 10.709210 12.825266 0.000000 10 C 3.191232 2.945106 4.383102 10.308157 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571989 2.419622 3.596779 10.385374 1.549793 13 C 4.631447 3.311422 4.125858 11.733508 1.531781 14 C 3.005297 5.365023 6.865237 10.069473 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501127 4.152309 4.297936 12.858993 2.570162 17 C 5.440810 3.592126 4.418168 12.085075 2.544934 18 C 1.375826 5.982606 7.793739 6.859203 4.382413 19 C 6.832240 5.042155 4.744876 14.146702 3.860733 20 C 6.783158 4.579376 4.853437 13.434364 3.840038 21 C 6.065527 2.199277 1.324123 12.361031 3.507288 22 C 2.314959 6.420914 7.943117 7.768014 4.753072 23 C 7.360828 5.196049 4.986825 14.384306 4.326838 24 C 2.448988 6.709401 8.678436 5.391740 5.484828 25 C 6.430975 1.323532 1.353617 11.833175 4.039376 26 C 3.734773 7.909882 9.799281 4.832232 6.781741 27 C 2.828015 6.495927 8.632107 4.832473 5.530542 28 C 4.870194 8.771905 10.743131 3.509821 7.876748 29 C 4.212124 7.516072 9.685953 3.509862 6.824128 30 C 5.063493 8.598392 10.693866 2.592089 7.897783 31 C 6.457885 9.733057 11.845901 1.163537 9.214019 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999432 2.717553 4.209046 9.418687 2.165580 34 H 4.022889 3.298845 3.917527 11.048590 2.202772 35 H 2.764387 5.292332 7.051420 9.268764 2.819093 36 H 4.039510 5.460205 6.747535 11.021571 2.763158 37 H 3.252120 6.374537 7.830162 10.137736 3.497060 38 H 3.752392 1.945247 4.033683 9.615375 1.929747 39 H 5.199067 3.496014 4.751667 11.357902 2.709197 40 H 7.576662 5.867248 5.274355 15.005382 4.724256 41 H 7.518830 5.168708 5.456806 13.820758 4.711593 42 H 6.403168 3.227062 2.154185 12.973402 3.908261 43 H 3.358842 7.255789 8.682587 7.738169 5.766169 44 H 7.142405 2.102567 2.149676 12.020280 4.873402 45 H 4.093873 8.330761 10.071764 5.636194 7.082068 46 H 2.452307 5.728318 7.917536 5.653417 4.738615 47 H 5.836971 9.733188 11.646060 3.491064 8.862118 48 H 4.845918 7.644806 9.863986 3.491079 7.148823 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404102 5.861210 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402071 5.991566 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527761 6.982615 5.318029 3.578032 25 C 5.570238 3.465703 4.006480 6.469738 6.135885 26 C 6.153970 6.680284 8.288284 6.583086 4.722118 27 C 5.200663 5.763269 6.971332 5.365746 4.115779 28 C 7.344228 7.807105 9.382643 7.655734 5.970269 29 C 6.562274 7.035430 8.236772 6.632446 5.501297 30 C 7.522330 7.964634 9.362882 7.679849 6.298507 31 C 8.895491 9.287366 10.656656 8.982922 7.708701 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187698 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614702 4.907389 40 H 5.161761 5.049967 3.426967 5.636348 6.479509 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711541 6.238399 5.568331 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339656 6.867095 8.570006 6.883415 4.849158 46 H 4.546962 5.148564 6.111448 4.615912 3.709008 47 H 8.285560 8.718986 10.374760 8.627715 6.868256 48 H 7.027565 7.463086 8.476450 6.967838 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090418 6.840417 4.147320 4.709917 22 C 6.648546 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602937 4.080646 7.279579 5.198214 4.728665 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053506 7.460824 2.478564 9.350576 8.835530 28 C 10.293012 10.057125 3.777476 11.649532 11.440026 29 C 9.369801 8.619523 3.758545 10.646606 9.979893 30 C 10.414200 9.856198 4.267154 11.731570 11.230805 31 C 11.753791 11.065044 5.695680 13.054225 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830327 33 H 4.123341 4.468693 3.612863 5.446800 5.718614 34 H 2.909152 4.161201 4.713780 4.189099 5.155995 35 H 4.550830 3.809530 4.075210 5.572516 4.968479 36 H 3.362106 2.986567 5.339827 4.148924 3.837226 37 H 4.552744 4.616869 4.323519 5.521839 5.572828 38 H 3.982395 2.866163 4.858447 5.029616 4.178626 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348057 4.591086 7.110003 3.980698 5.089993 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483703 4.605614 7.994947 5.958420 5.139991 45 H 9.245810 9.484213 2.740928 10.618049 10.833722 46 H 7.274680 6.488068 2.666037 8.525546 7.850909 47 H 11.234364 11.094288 4.655296 12.600714 12.476567 48 H 9.697103 8.688954 4.628184 10.915328 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860342 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000362 0.000000 26 C 8.956499 3.029917 11.059129 1.403617 9.169643 27 C 7.983382 3.768202 9.669934 1.403621 7.768727 28 C 10.003564 4.411548 12.148269 2.425144 10.004886 29 C 9.139263 4.951285 10.892464 2.426007 8.733228 30 C 10.088795 5.212543 12.075892 2.799651 9.809064 31 C 11.324155 6.617393 13.335238 4.228203 10.894946 32 H 4.797862 4.233765 4.857161 5.688928 5.924616 33 H 3.247280 3.775297 6.101354 4.631420 3.889952 34 H 2.645771 4.497638 5.139728 5.981883 4.132604 35 H 6.304817 4.871560 5.719296 4.864143 6.452130 36 H 5.961829 5.803185 4.322910 6.375279 6.415498 37 H 6.876187 4.697753 5.948894 5.370369 7.496880 38 H 3.671090 5.579686 5.075967 5.536593 3.129196 39 H 4.554368 7.206542 3.375023 7.309997 4.103257 40 H 4.637714 8.530789 2.164090 9.965480 5.932829 41 H 5.519924 9.390082 2.146725 9.746119 5.204029 42 H 1.080769 6.922616 4.803401 8.247925 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778302 8.578937 1.081216 45 H 9.135438 2.738614 11.322613 2.164559 9.573067 46 H 7.325374 4.029019 8.748700 2.148149 7.001514 47 H 10.886408 5.076619 13.148527 3.409852 10.947191 48 H 9.441616 5.892848 11.027417 3.411071 8.806754 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386294 33 H 5.731918 4.911362 6.825866 6.150620 7.008441 34 H 7.024897 6.428312 8.244739 7.741188 8.563341 35 H 6.187824 4.660804 7.125689 5.841441 6.979777 36 H 7.661150 6.340338 8.715523 7.574372 8.680357 37 H 6.510385 5.573728 7.606898 6.817990 7.743734 38 H 6.874903 5.163977 7.722068 6.240006 7.448580 39 H 8.704079 6.881620 9.575450 7.946372 9.241524 40 H 11.150012 10.190693 12.375520 11.514768 12.545696 41 H 11.133071 9.363954 12.047905 10.426408 11.729336 42 H 9.279429 8.531341 10.408423 9.745165 10.622718 43 H 2.927559 4.311156 4.259442 5.312249 5.292627 44 H 9.750892 8.196948 10.477849 9.042963 10.156065 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323321 3.300967 0.000000 34 H 9.926295 2.578024 1.778471 0.000000 35 H 8.219029 3.061663 4.289582 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520026 1.775663 37 H 9.049590 2.483866 4.905998 4.855766 1.774300 38 H 8.613778 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621279 3.491027 40 H 13.895345 4.521079 6.125989 4.662508 6.452567 41 H 12.859447 5.808589 6.569946 6.159442 5.525938 42 H 11.905900 4.726929 3.641038 2.544233 6.711952 43 H 6.626650 5.172324 4.590763 5.263124 5.934279 44 H 11.147626 6.857712 4.779915 5.184220 7.047452 45 H 4.583081 6.842653 5.943522 7.047766 6.647679 46 H 4.597639 5.563052 4.413231 5.916087 3.817449 47 H 2.673705 8.957236 7.720747 9.090657 8.141816 48 H 2.673388 8.041601 6.637314 8.267367 6.066370 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133992 4.672333 2.394605 0.000000 40 H 4.961048 6.180678 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195785 7.016100 4.496694 5.224825 4.234355 43 H 6.849194 5.674898 6.556659 8.261240 9.376097 44 H 7.091686 8.242644 3.647939 4.459916 6.724304 45 H 7.970170 6.712378 7.409576 9.223238 11.207167 46 H 5.513659 4.974323 4.243080 5.854098 9.416339 47 H 9.700435 8.515538 8.757586 10.637838 13.290399 48 H 7.821861 7.237541 6.324961 7.910480 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409174 4.166875 9.274821 0.000000 45 H 11.589701 9.337877 2.281219 10.236680 0.000000 46 H 8.334676 7.935954 4.777601 7.401220 4.298879 47 H 13.105058 11.246680 4.716158 11.429314 2.459445 48 H 10.351896 10.136600 6.332093 8.996172 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696056726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153470852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001190 -0.000001773 -0.000001563 2 9 0.000000784 -0.000001186 0.000000956 3 9 -0.000000672 0.000000870 0.000002710 4 8 -0.000000686 0.000000722 0.000000449 5 7 0.000000455 -0.000000674 0.000002260 6 7 0.000000253 -0.000000133 -0.000001391 7 7 -0.000000210 0.000000071 0.000002553 8 7 0.000000266 -0.000000410 0.000003829 9 7 -0.000000787 0.000001249 -0.000003425 10 6 0.000000124 -0.000000068 0.000000697 11 6 0.000000142 -0.000000077 -0.000000529 12 6 0.000000498 -0.000000612 0.000001161 13 6 -0.000000142 0.000000324 0.000001001 14 6 -0.000000360 0.000000428 -0.000001320 15 6 0.000000427 -0.000000629 -0.000000929 16 6 0.000000176 -0.000000447 0.000001596 17 6 -0.000000878 0.000001114 0.000001449 18 6 0.000000338 -0.000000750 -0.000001885 19 6 0.000000179 -0.000000171 0.000001933 20 6 -0.000001030 0.000001310 0.000002049 21 6 0.000000709 -0.000000844 0.000003203 22 6 0.000001256 -0.000001556 -0.000001879 23 6 -0.000000492 0.000000766 0.000002017 24 6 0.000000323 -0.000000301 -0.000002165 25 6 -0.000000352 0.000000278 0.000004090 26 6 0.000000702 -0.000000771 -0.000002820 27 6 -0.000000386 0.000000670 -0.000002056 28 6 0.000000264 -0.000000434 -0.000003035 29 6 -0.000000647 0.000000955 -0.000002157 30 6 -0.000000273 0.000000526 -0.000002917 31 6 -0.000000726 0.000000881 -0.000003064 32 1 0.000000558 -0.000000736 -0.000000596 33 1 0.000000535 -0.000000775 0.000000903 34 1 0.000000893 -0.000001394 0.000001102 35 1 -0.000000724 0.000001093 -0.000001321 36 1 -0.000000589 0.000000840 -0.000000894 37 1 -0.000000229 0.000000373 -0.000002076 38 1 -0.000000600 0.000000848 0.000001310 39 1 -0.000001115 0.000001614 0.000001367 40 1 0.000000440 -0.000000688 0.000002009 41 1 -0.000001470 0.000001997 0.000002286 42 1 0.000000980 -0.000001497 0.000003140 43 1 0.000001582 -0.000002094 -0.000002230 44 1 -0.000000549 0.000000668 0.000004241 45 1 0.000001042 -0.000001452 -0.000003034 46 1 -0.000000626 0.000000946 -0.000001425 47 1 0.000000580 -0.000000742 -0.000003594 48 1 -0.000001154 0.000001668 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001466 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 0.000000049 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= 1.64D-11 DEPred=-2.10D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.52900923D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000319 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.572611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632846 2.627166 2 9 0 -3.562652 -1.018483 1.751316 3 9 0 -6.953604 -0.906282 -1.480960 4 8 0 -0.769912 0.275767 -1.203438 5 7 0 -2.139015 1.986197 0.764107 6 7 0 1.556383 -1.068337 0.257608 7 7 0 -1.855430 2.696726 -0.349218 8 7 0 -3.726609 3.486178 0.631554 9 7 0 8.613781 0.927642 -1.746004 10 6 0 -1.497872 -0.216091 -0.101666 11 6 0 -0.873047 -1.582446 0.305175 12 6 0 -1.382046 0.793751 1.068232 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802272 -2.536171 -0.888735 15 6 0 0.489368 -1.405824 0.914326 16 6 0 -3.934345 -0.803626 0.467664 17 6 0 -3.417781 -0.208034 -1.772166 18 6 0 2.655984 -0.964118 1.077920 19 6 0 -5.274485 -0.974156 0.158701 20 6 0 -4.752326 -0.367970 -2.134238 21 6 0 -3.261157 2.458901 1.325354 22 6 0 2.411945 -1.233532 2.402313 23 6 0 -5.660329 -0.748640 -1.156119 24 6 0 3.943133 -0.572108 0.491548 25 6 0 -2.836299 3.584685 -0.383296 26 6 0 5.139638 -0.644999 1.221755 27 6 0 3.983030 -0.109347 -0.832995 28 6 0 6.342564 -0.258818 0.652480 29 6 0 5.180570 0.277993 -1.414125 30 6 0 6.367985 0.206213 -0.671358 31 6 0 7.605725 0.603649 -1.263646 32 1 0 -1.530987 -2.008821 1.069285 33 1 0 -0.331567 1.063802 1.198851 34 1 0 -1.765716 0.383488 2.000943 35 1 0 -0.133835 -2.135193 -1.652070 36 1 0 -1.794030 -2.674822 -1.327212 37 1 0 -0.424436 -3.511179 -0.570241 38 1 0 -0.985530 1.225401 -1.277900 39 1 0 -2.686384 0.083470 -2.517745 40 1 0 -5.988708 -1.269835 0.918443 41 1 0 -5.088758 -0.202517 -3.151986 42 1 0 -3.687280 2.036042 2.224059 43 1 0 3.095248 -1.209175 3.239869 44 1 0 -2.900739 4.328119 -1.165716 45 1 0 5.137255 -1.017339 2.241163 46 1 0 3.057595 -0.056042 -1.396320 47 1 0 7.264179 -0.319539 1.222268 48 1 0 5.204242 0.637740 -2.437834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545625 4.266738 6.301769 0.000000 5 N 4.998363 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821067 7 N 5.869782 4.596698 6.344595 2.787307 1.350838 8 N 7.094601 4.644644 5.845504 4.734552 2.188142 9 N 9.345220 12.817339 15.677276 9.421944 11.092512 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593751 2.916477 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110104 6.391099 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983029 4.293806 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233278 3.618390 3.615853 2.751131 3.589230 18 C 2.536732 6.255227 9.944616 4.298683 5.638693 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557620 21 C 5.884037 3.516325 5.730098 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040203 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078868 5.079829 6.603918 25 C 7.016579 5.125750 6.190787 3.986417 2.087559 26 C 4.702747 8.726385 12.394331 6.453848 7.753156 27 C 4.966850 8.027610 10.984759 4.782887 6.664944 28 C 6.077122 9.994891 13.481797 7.370043 8.774379 29 C 6.285554 9.388546 12.192011 5.954211 7.825533 30 C 6.759501 10.294989 13.392454 7.158039 8.808970 31 C 8.184046 11.681351 14.639029 8.382269 10.049039 32 H 2.797422 2.360848 6.092956 3.311170 4.052531 33 H 3.241545 3.883432 7.410397 2.565958 2.075255 34 H 3.293399 2.292775 6.379760 3.357273 2.058590 35 H 4.400740 4.958515 6.931721 2.533495 5.181169 36 H 4.822394 3.917757 5.456425 3.125718 5.120325 37 H 3.893441 4.631583 7.088365 3.855030 5.911126 38 H 5.145148 4.566479 6.340601 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331790 3.832823 40 H 6.972940 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369100 42 H 5.780849 3.093403 5.749201 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073508 6.613419 44 H 7.958254 6.126448 6.627522 4.578581 3.128744 45 H 4.435289 8.713687 12.651300 6.959312 8.009184 46 H 4.893371 7.393347 10.047596 3.846702 5.986898 47 H 6.780742 10.862260 14.484373 8.413386 9.692595 48 H 7.109459 9.856495 12.292796 6.111078 8.123680 6 7 8 9 10 6 N 0.000000 7 N 5.117070 0.000000 8 N 6.985230 2.255318 0.000000 9 N 7.602977 10.709110 12.825136 0.000000 10 C 3.191218 2.945103 4.383113 10.308128 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571953 2.419622 3.596780 10.385298 1.549793 13 C 4.631440 3.311420 4.125879 11.733489 1.531781 14 C 3.005311 5.365019 6.865254 10.069506 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858969 2.570163 17 C 5.440810 3.592124 4.418195 12.085071 2.544934 18 C 1.375826 5.982588 7.793707 6.859202 4.382406 19 C 6.832234 5.042152 4.744901 14.146684 3.860733 20 C 6.783160 4.579374 4.853468 13.434365 3.840038 21 C 6.065491 2.199277 1.324123 12.360912 3.507299 22 C 2.314959 6.420930 7.943116 7.768010 4.753080 23 C 7.360826 5.196046 4.986855 14.384300 4.326838 24 C 2.448989 6.709358 8.678377 5.391738 5.484814 25 C 6.430943 1.323532 1.353616 11.833055 4.039382 26 C 3.734770 7.909870 9.799249 4.832231 6.781736 27 C 2.828019 6.495822 8.631989 4.832472 5.530509 28 C 4.870192 8.771872 10.743076 3.509821 7.876737 29 C 4.212128 7.515955 9.685818 3.509862 6.824093 30 C 5.063493 8.598312 10.693763 2.592089 7.897758 31 C 6.457886 9.732965 11.845782 1.163537 9.213992 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999386 2.717557 4.209042 9.418597 2.165580 34 H 4.022854 3.298845 3.917526 11.048515 2.202771 35 H 2.764397 5.292330 7.051438 9.268795 2.819096 36 H 4.039520 5.460198 6.747558 11.021600 2.763156 37 H 3.252146 6.374533 7.830176 10.137796 3.497060 38 H 3.752378 1.945244 4.033688 9.615329 1.929747 39 H 5.199069 3.496012 4.751692 11.357902 2.709195 40 H 7.576655 5.867244 5.274377 15.005361 4.724257 41 H 7.518835 5.168707 5.456839 13.820768 4.711593 42 H 6.403132 3.227062 2.154185 12.973282 3.908274 43 H 3.358843 7.255813 8.682590 7.738161 5.766179 44 H 7.142375 2.102566 2.149676 12.020156 4.873406 45 H 4.093866 8.330786 10.071772 5.636195 7.082073 46 H 2.452316 5.728173 7.917387 5.653416 4.738568 47 H 5.836968 9.733175 11.646023 3.491064 8.862112 48 H 4.845924 7.644652 9.863814 3.491078 7.148779 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060877 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827717 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404076 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851568 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402091 5.991581 5.401063 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527718 6.982606 5.318044 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153967 6.680265 8.288281 6.583084 4.722116 27 C 5.200668 5.763184 6.971312 5.365790 4.115782 28 C 7.344226 7.807071 9.382637 7.655740 5.970267 29 C 6.562279 7.035341 8.236751 6.632491 5.501299 30 C 7.522331 7.964569 9.362867 7.679876 6.298507 31 C 8.895493 9.287294 10.656639 8.982953 7.708701 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188005 2.618004 34 H 2.745430 1.088792 2.861018 4.219345 3.076976 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007911 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161764 5.049966 3.426967 5.636366 6.479505 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711566 6.238420 5.568324 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339648 6.867103 8.570008 6.883392 4.849151 46 H 4.546971 5.148454 6.111420 4.615978 3.709014 47 H 8.285557 8.718965 10.374757 8.627712 6.868253 48 H 7.027572 7.462977 8.476423 6.967900 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620469 6.751687 0.000000 19 C 1.385826 2.786134 7.983571 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090441 6.840383 4.147342 4.709943 22 C 6.648541 7.243179 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387838 24 C 7.880916 7.709734 1.467738 9.232384 9.085562 25 C 4.602946 4.080661 7.279557 5.198224 4.728682 26 C 9.106645 9.076559 2.508199 10.473414 10.449420 27 C 8.053482 7.460817 2.478564 9.350559 8.835529 28 C 10.292999 10.057128 3.777475 11.649522 11.440030 29 C 9.369776 8.619516 3.758545 10.646588 9.979892 30 C 10.414180 9.856196 4.267153 11.731555 11.230806 31 C 11.753769 11.065040 5.695679 13.054208 12.426721 32 H 2.755100 3.857029 4.315346 3.989170 4.830319 33 H 4.123340 4.468694 3.612832 5.446799 5.718616 34 H 2.909147 4.161198 4.713751 4.189094 5.155992 35 H 4.550849 3.809550 4.075212 5.572539 4.968503 36 H 3.362128 2.986569 5.339831 4.148948 3.837235 37 H 4.552752 4.616872 4.323534 5.521849 5.572834 38 H 3.982394 2.866162 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651566 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591114 7.109964 3.980730 5.090025 43 H 7.567349 8.279030 2.219691 8.921954 9.548459 44 H 5.483711 4.605627 7.994927 5.958429 5.140006 45 H 9.245805 9.484220 2.740925 10.618044 10.833727 46 H 7.274651 6.488055 2.666037 8.525526 7.850904 47 H 11.234354 11.094293 4.655296 12.600706 12.476573 48 H 9.697073 8.688943 4.628185 10.915307 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711906 8.835110 0.000000 24 C 7.860282 2.536344 9.745381 0.000000 25 C 2.089828 7.649765 5.229732 8.000311 0.000000 26 C 8.956466 3.029917 11.059128 1.403617 9.169623 27 C 7.983271 3.768198 9.669927 1.403621 7.768614 28 C 10.003509 4.411547 12.148267 2.425143 10.004843 29 C 9.139138 4.951281 10.892457 2.426007 8.733098 30 C 10.088698 5.212540 12.075888 2.799650 9.808970 31 C 11.324045 6.617389 13.335233 4.228202 10.894837 32 H 4.797875 4.233763 4.857154 5.688929 5.924622 33 H 3.247275 3.775305 6.101355 4.631365 3.889951 34 H 2.645771 4.497634 5.139724 5.981839 4.132603 35 H 6.304831 4.871551 5.719321 4.864155 6.452140 36 H 5.961852 5.803181 4.322929 6.375291 6.415507 37 H 6.876199 4.697745 5.948903 5.370400 7.496887 38 H 3.671094 5.579710 5.075964 5.536578 3.129198 39 H 4.554388 7.206555 3.375023 7.310002 4.103273 40 H 4.637735 8.530778 2.164090 9.965466 5.932838 41 H 5.519950 9.390090 2.146725 9.746127 5.204047 42 H 1.080769 6.922603 4.803434 8.247862 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443440 44 H 3.135173 8.478645 5.778314 8.578889 1.081216 45 H 9.135440 2.738617 11.322612 2.164558 9.573087 46 H 7.325235 4.029015 8.748690 2.148149 7.001365 47 H 10.886370 5.076619 13.148527 3.409852 10.947167 48 H 9.441461 5.892843 11.027408 3.411071 8.806583 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731895 4.911256 6.825824 6.150512 7.008362 34 H 7.024873 6.428233 8.244702 7.741105 8.563277 35 H 6.187816 4.660849 7.125691 5.841488 6.979802 36 H 7.661147 6.340374 8.715527 7.574412 8.680380 37 H 6.510389 5.573802 7.606917 6.818068 7.743785 38 H 6.874907 5.163921 7.722061 6.239946 7.448544 39 H 8.704088 6.881617 9.575458 7.946369 9.241526 40 H 11.150000 10.190674 12.375506 11.514747 12.545678 41 H 11.133081 9.363960 12.047915 10.426416 11.729345 42 H 9.279389 8.531232 10.408362 9.745043 10.622620 43 H 2.927561 4.311148 4.259439 5.312240 5.292620 44 H 9.750876 8.196834 10.477809 9.042830 10.155971 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323235 3.300971 0.000000 34 H 9.926224 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743111 4.520031 1.775664 37 H 9.049647 2.483864 4.905993 4.855765 1.774300 38 H 8.613735 4.033237 2.566726 3.473949 3.486973 39 H 10.381275 4.310384 4.507694 4.621275 3.491041 40 H 13.895325 4.521076 6.125988 4.662504 6.452590 41 H 12.859457 5.808580 6.569948 6.159439 5.525962 42 H 11.905788 4.726946 3.641031 2.544233 6.711971 43 H 6.626642 5.172323 4.590778 5.263125 5.934270 44 H 11.147513 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842645 5.943533 7.047768 6.647650 46 H 4.597638 5.563060 4.413093 5.915988 3.817526 47 H 2.673705 8.957233 7.720722 9.090632 8.141807 48 H 2.673387 8.041609 6.637183 8.267267 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983446 4.821909 0.000000 39 H 3.133981 4.672332 2.394604 0.000000 40 H 4.961076 6.180690 6.006823 4.954206 0.000000 41 H 4.505255 6.274437 4.731557 2.501090 4.303193 42 H 6.195818 7.016119 4.496700 5.224848 4.234386 43 H 6.849189 5.674887 6.556687 8.261254 9.376084 44 H 7.091690 8.242649 3.647940 4.459930 6.724311 45 H 7.970148 6.712350 7.409601 9.223249 11.207158 46 H 5.513715 4.974426 4.242992 5.854089 9.416317 47 H 9.700431 8.515542 8.757590 10.637849 13.290387 48 H 7.821915 7.237641 6.324877 7.910473 11.839998 41 42 43 44 45 41 H 0.000000 42 H 5.989754 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409192 4.166874 9.274841 0.000000 45 H 11.589709 9.337871 2.281229 10.236704 0.000000 46 H 8.334680 7.935824 4.777592 7.401067 4.298879 47 H 13.105070 11.246635 4.716159 11.429294 2.459447 48 H 10.351903 10.136451 6.332082 8.995993 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628036 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701300455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158715410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3373 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3066 378. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001341 -0.000001708 -0.000001234 2 9 0.000000907 -0.000001233 0.000001119 3 9 -0.000000677 0.000000896 0.000002672 4 8 -0.000000413 0.000000824 0.000000696 5 7 0.000000184 -0.000000400 0.000002451 6 7 0.000000032 -0.000000212 -0.000001433 7 7 -0.000000113 0.000000346 0.000002799 8 7 0.000000284 -0.000000547 0.000004370 9 7 -0.000000855 0.000001209 -0.000003374 10 6 -0.000000215 0.000000146 0.000000477 11 6 0.000000197 -0.000000391 -0.000000697 12 6 0.000000512 -0.000000861 0.000001235 13 6 -0.000000277 0.000000189 0.000001301 14 6 -0.000000400 0.000000709 -0.000001203 15 6 0.000000481 -0.000000574 -0.000001323 16 6 0.000000298 -0.000000272 0.000001046 17 6 -0.000000746 0.000001111 0.000001550 18 6 0.000000727 -0.000000640 -0.000001825 19 6 0.000000005 -0.000000186 0.000001782 20 6 -0.000000938 0.000001368 0.000001976 21 6 0.000000493 -0.000001014 0.000003135 22 6 0.000001022 -0.000001572 -0.000001937 23 6 -0.000000557 0.000000593 0.000002388 24 6 0.000000174 -0.000000286 -0.000002233 25 6 -0.000000081 0.000000118 0.000003283 26 6 0.000000470 -0.000000752 -0.000002788 27 6 -0.000000376 0.000000478 -0.000001760 28 6 0.000000373 -0.000000309 -0.000003206 29 6 -0.000000662 0.000000994 -0.000002282 30 6 -0.000000336 0.000000473 -0.000002729 31 6 -0.000000447 0.000000921 -0.000003221 32 1 0.000000509 -0.000000736 -0.000000554 33 1 0.000000587 -0.000000841 0.000000862 34 1 0.000001001 -0.000001304 0.000001114 35 1 -0.000000760 0.000001048 -0.000001306 36 1 -0.000000574 0.000000838 -0.000000887 37 1 -0.000000208 0.000000339 -0.000002093 38 1 -0.000000604 0.000000779 0.000001285 39 1 -0.000001237 0.000001609 0.000001317 40 1 0.000000471 -0.000000683 0.000001990 41 1 -0.000001464 0.000002011 0.000002273 42 1 0.000001088 -0.000001538 0.000003037 43 1 0.000001502 -0.000002130 -0.000002209 44 1 -0.000000623 0.000000783 0.000004226 45 1 0.000001103 -0.000001411 -0.000003069 46 1 -0.000000666 0.000000929 -0.000001462 47 1 0.000000594 -0.000000734 -0.000003580 48 1 -0.000001128 0.000001624 -0.000001976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004370 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000055 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= -2.50D-11 DEPred=-2.57D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.89061515D-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= 1.94037784D-03 Quartic linear search produced a step of -0.24417. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 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1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 -0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.182481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632826 2.627169 2 9 0 -3.562653 -1.018495 1.751311 3 9 0 -6.953599 -0.906291 -1.480971 4 8 0 -0.769911 0.275780 -1.203429 5 7 0 -2.139026 1.986197 0.764116 6 7 0 1.556386 -1.068333 0.257608 7 7 0 -1.855439 2.696732 -0.349203 8 7 0 -3.726628 3.486169 0.631562 9 7 0 8.613791 0.927607 -1.746017 10 6 0 -1.497872 -0.216085 -0.101662 11 6 0 -0.873045 -1.582440 0.305175 12 6 0 -1.382054 0.793753 1.068240 13 6 0 -2.971756 -0.418653 -0.466334 14 6 0 -0.802267 -2.536161 -0.888737 15 6 0 0.489370 -1.405816 0.914327 16 6 0 -3.934345 -0.803633 0.467659 17 6 0 -3.417778 -0.208027 -1.772167 18 6 0 2.655986 -0.964109 1.077921 19 6 0 -5.274483 -0.974166 0.158693 20 6 0 -4.752322 -0.367966 -2.134242 21 6 0 -3.261174 2.458892 1.325360 22 6 0 2.411945 -1.233513 2.402316 23 6 0 -5.660325 -0.748645 -1.156127 24 6 0 3.943136 -0.572105 0.491547 25 6 0 -2.836314 3.584685 -0.383284 26 6 0 5.139640 -0.644990 1.221756 27 6 0 3.983037 -0.109360 -0.833001 28 6 0 6.342568 -0.258817 0.652479 29 6 0 5.180577 0.277971 -1.414133 30 6 0 6.367991 0.206198 -0.671365 31 6 0 7.605734 0.603623 -1.263656 32 1 0 -1.530984 -2.008818 1.069284 33 1 0 -0.331576 1.063808 1.198863 34 1 0 -1.765724 0.383485 2.000949 35 1 0 -0.133830 -2.135180 -1.652071 36 1 0 -1.794025 -2.674813 -1.327215 37 1 0 -0.424429 -3.511169 -0.570246 38 1 0 -0.985531 1.225414 -1.277889 39 1 0 -2.686381 0.083484 -2.517743 40 1 0 -5.988706 -1.269853 0.918431 41 1 0 -5.088752 -0.202508 -3.151990 42 1 0 -3.687299 2.036026 2.224061 43 1 0 3.095246 -1.209150 3.239873 44 1 0 -2.900754 4.328123 -1.165701 45 1 0 5.137256 -1.017319 2.241169 46 1 0 3.057602 -0.056061 -1.396328 47 1 0 7.264182 -0.319534 1.222268 48 1 0 5.204252 0.637706 -2.437847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545617 4.266737 6.301771 0.000000 5 N 4.998353 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058256 4.821076 7 N 5.869771 4.596701 6.344597 2.787307 1.350838 8 N 7.094591 4.644645 5.845498 4.734550 2.188142 9 N 9.345221 12.817348 15.677278 9.421950 11.092541 10 C 3.815775 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593742 2.916478 6.358517 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110098 6.391096 2.829680 4.997057 15 C 1.749178 4.155654 7.834843 2.983026 4.293808 16 C 5.235029 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255229 9.944616 4.298681 5.638699 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557618 21 C 5.884028 3.516325 5.730092 4.167390 1.340764 22 C 1.712524 6.013806 10.143983 5.040195 5.810471 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623854 11.078869 5.079830 6.603931 25 C 7.016568 5.125752 6.190785 3.986416 2.087559 26 C 4.702747 8.726388 12.394331 6.453847 7.753165 27 C 4.966850 8.027617 10.984760 4.782892 6.664968 28 C 6.077123 9.994896 13.481798 7.370043 8.774394 29 C 6.285555 9.388554 12.192012 5.954218 7.825561 30 C 6.759502 10.294996 13.392455 7.158043 8.808993 31 C 8.184047 11.681360 14.639031 8.382275 10.049065 32 H 2.797424 2.360844 6.092957 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565957 2.075255 34 H 3.293391 2.292776 6.379759 3.357273 2.058590 35 H 4.400744 4.958511 6.931716 2.533497 5.181170 36 H 4.822398 3.917750 5.456419 3.125721 5.120323 37 H 3.893450 4.631577 7.088361 3.855031 5.911125 38 H 5.145138 4.566480 6.340602 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832821 40 H 6.972940 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762147 5.369097 42 H 5.780842 3.093401 5.749192 4.832939 2.128630 43 H 2.449393 6.824939 11.106637 6.073499 6.613412 44 H 7.958243 6.126450 6.627521 4.578580 3.128744 45 H 4.435290 8.713689 12.651301 6.959309 8.009187 46 H 4.893371 7.393355 10.047597 3.846711 5.986926 47 H 6.780742 10.862265 14.484373 8.413386 9.692607 48 H 7.109459 9.856504 12.292797 6.111088 8.123714 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709139 12.825173 0.000000 10 C 3.191222 2.945104 4.383110 10.308136 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571962 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311421 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069497 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152309 4.297954 12.858976 2.570162 17 C 5.440811 3.592124 4.418188 12.085074 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042154 4.744898 14.146690 3.860733 20 C 6.783160 4.579374 4.853460 13.434366 3.840038 21 C 6.065500 2.199277 1.324123 12.360945 3.507296 22 C 2.314959 6.420923 7.943113 7.768011 4.753076 23 C 7.360827 5.196048 4.986849 14.384303 4.326838 24 C 2.448988 6.709369 8.678391 5.391739 5.484817 25 C 6.430951 1.323532 1.353616 11.833090 4.039380 26 C 3.734771 7.909877 9.799261 4.832232 6.781738 27 C 2.828018 6.495845 8.632016 4.832472 5.530516 28 C 4.870192 8.771884 10.743094 3.509821 7.876741 29 C 4.212127 7.515983 9.685851 3.509862 6.824102 30 C 5.063493 8.598334 10.693791 2.592089 7.897765 31 C 6.457886 9.732991 11.845815 1.163537 9.214000 32 H 3.327940 4.925402 5.933578 10.930003 2.141519 33 H 2.999398 2.717556 4.209043 9.418623 2.165581 34 H 4.022864 3.298845 3.917526 11.048537 2.202771 35 H 2.764393 5.292332 7.051436 9.268784 2.819097 36 H 4.039517 5.460199 6.747552 11.021590 2.763155 37 H 3.252141 6.374535 7.830173 10.137781 3.497060 38 H 3.752382 1.945244 4.033687 9.615343 1.929747 39 H 5.199071 3.496011 4.751684 11.357905 2.709196 40 H 7.576656 5.867247 5.274375 15.005367 4.724257 41 H 7.518835 5.168706 5.456830 13.820768 4.711593 42 H 6.403141 3.227062 2.154185 12.973316 3.908271 43 H 3.358842 7.255803 8.682585 7.738163 5.766175 44 H 7.142383 2.102567 2.149676 12.020192 4.873406 45 H 4.093867 8.330785 10.071776 5.636194 7.082073 46 H 2.452315 5.728203 7.917418 5.653416 4.738578 47 H 5.836969 9.733184 11.646039 3.491064 8.862115 48 H 4.845923 7.644688 9.863854 3.491079 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486802 17 C 3.560903 3.635333 1.395886 3.611310 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851563 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402086 5.991578 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527729 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153968 6.680272 8.288283 6.583082 4.722116 27 C 5.200667 5.763204 6.971316 5.365780 4.115781 28 C 7.344226 7.807082 9.382639 7.655736 5.970267 29 C 6.562278 7.035363 8.236756 6.632481 5.501299 30 C 7.522331 7.964587 9.362871 7.679869 6.298507 31 C 8.895492 9.287314 10.656644 8.982944 7.708701 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187697 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703085 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614705 4.907394 40 H 5.161762 5.049966 3.426967 5.636360 6.479504 41 H 5.623913 5.704603 3.426535 5.379796 7.007020 42 H 4.969451 2.862398 3.711559 6.238415 5.568325 43 H 4.949660 5.364124 7.153277 5.830693 3.498204 44 H 6.419488 4.448451 4.798545 7.183227 6.978360 45 H 6.339649 6.867105 8.570009 6.883395 4.849152 46 H 4.546970 5.148478 6.111426 4.615965 3.709013 47 H 8.285557 8.718975 10.374760 8.627710 6.868254 48 H 7.027571 7.463003 8.476430 6.967886 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439895 4.090434 6.840391 4.147339 4.709936 22 C 6.648540 7.243176 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602946 4.080656 7.279561 5.198224 4.728677 26 C 9.106648 9.076559 2.508199 10.473415 10.449420 27 C 8.053487 7.460819 2.478564 9.350563 8.835530 28 C 10.293003 10.057129 3.777475 11.649524 11.440030 29 C 9.369782 8.619518 3.758545 10.646592 9.979893 30 C 10.414186 9.856198 4.267154 11.731559 11.230807 31 C 11.753775 11.065043 5.695680 13.054213 12.426723 32 H 2.755099 3.857031 4.315346 3.989169 4.830321 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909148 4.161198 4.713758 4.189095 5.155991 35 H 4.550845 3.809548 4.075210 5.572534 4.968501 36 H 3.362121 2.986568 5.339830 4.148941 3.837233 37 H 4.552747 4.616872 4.323532 5.521844 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348080 4.591105 7.109973 3.980723 5.090015 43 H 7.567348 8.279026 2.219691 8.921954 9.548457 44 H 5.483711 4.605623 7.994931 5.958429 5.140002 45 H 9.245806 9.484220 2.740926 10.618045 10.833726 46 H 7.274657 6.488058 2.666037 8.525530 7.850905 47 H 11.234357 11.094294 4.655296 12.600709 12.476573 48 H 9.697080 8.688946 4.628184 10.915312 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711900 8.835109 0.000000 24 C 7.860297 2.536344 9.745382 0.000000 25 C 2.089828 7.649760 5.229730 8.000324 0.000000 26 C 8.956477 3.029918 11.059129 1.403617 9.169632 27 C 7.983296 3.768199 9.669929 1.403621 7.768639 28 C 10.003527 4.411548 12.148268 2.425143 10.004858 29 C 9.139168 4.951282 10.892459 2.426007 8.733130 30 C 10.088724 5.212541 12.075890 2.799650 9.808996 31 C 11.324076 6.617391 13.335235 4.228203 10.894868 32 H 4.797871 4.233764 4.857155 5.688929 5.924620 33 H 3.247276 3.775300 6.101355 4.631379 3.889952 34 H 2.645770 4.497633 5.139724 5.981851 4.132603 35 H 6.304829 4.871553 5.719317 4.864150 6.452139 36 H 5.961846 5.803182 4.322924 6.375287 6.415503 37 H 6.876196 4.697750 5.948899 5.370394 7.496886 38 H 3.671093 5.579702 5.075966 5.536582 3.129198 39 H 4.554381 7.206552 3.375023 7.310002 4.103267 40 H 4.637732 8.530778 2.164090 9.965469 5.932839 41 H 5.519942 9.390088 2.146725 9.746126 5.204041 42 H 1.080769 6.922603 4.803425 8.247878 3.149725 43 H 7.584456 1.081201 9.808002 2.945851 8.443431 44 H 3.135173 8.478638 5.778313 8.578901 1.081216 45 H 9.135445 2.738618 11.322613 2.164558 9.573088 46 H 7.325265 4.029015 8.748693 2.148149 7.001395 47 H 10.886385 5.076620 13.148528 3.409852 10.947180 48 H 9.441497 5.892844 11.027411 3.411071 8.806623 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731904 4.911280 6.825838 6.150539 7.008384 34 H 7.024882 6.428252 8.244715 7.741126 8.563295 35 H 6.187814 4.660838 7.125687 5.841476 6.979793 36 H 7.661145 6.340365 8.715524 7.574401 8.680372 37 H 6.510386 5.573787 7.606911 6.818052 7.743773 38 H 6.874908 5.163933 7.722065 6.239960 7.448554 39 H 8.704088 6.881619 9.575458 7.946371 9.241528 40 H 11.150002 10.190677 12.375509 11.514752 12.545682 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279403 8.531257 10.408381 9.745072 10.622646 43 H 2.927562 4.311149 4.259441 5.312242 5.292622 44 H 9.750884 8.196860 10.477824 9.042862 10.155997 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323260 3.300970 0.000000 34 H 9.926245 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501189 4.743112 4.520029 1.775663 37 H 9.049633 2.483864 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566725 3.473949 3.486975 39 H 10.381277 4.310388 4.507694 4.621275 3.491043 40 H 13.895330 4.521075 6.125988 4.662504 6.452585 41 H 12.859457 5.808583 6.569947 6.159438 5.525960 42 H 11.905819 4.726941 3.641032 2.544232 6.711967 43 H 6.626645 5.172323 4.590770 5.263122 5.934272 44 H 11.147545 6.857715 4.779915 5.184219 7.047461 45 H 4.583081 6.842646 5.943535 7.047772 6.647652 46 H 4.597639 5.563059 4.413123 5.916010 3.817510 47 H 2.673705 8.957233 7.720733 9.090643 8.141804 48 H 2.673388 8.041608 6.637214 8.267291 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821910 0.000000 39 H 3.133985 4.672335 2.394605 0.000000 40 H 4.961068 6.180682 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195809 7.016113 4.496698 5.224840 4.234381 43 H 6.849192 5.674893 6.556677 8.261251 9.376085 44 H 7.091688 8.242648 3.647940 4.459925 6.724313 45 H 7.970151 6.712353 7.409598 9.223248 11.207160 46 H 5.513703 4.974408 4.243010 5.854092 9.416321 47 H 9.700428 8.515538 8.757592 10.637849 13.290390 48 H 7.821902 7.237620 6.324896 7.910476 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587224 0.000000 44 H 5.409187 4.166874 9.274831 0.000000 45 H 11.589708 9.337878 2.281230 10.236704 0.000000 46 H 8.334680 7.935851 4.777592 7.401099 4.298879 47 H 13.105069 11.246652 4.716161 11.429306 2.459446 48 H 10.351903 10.136486 6.332084 8.996035 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700109027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157523741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2478 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3077 343. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001233 -0.000001634 -0.000001377 2 9 0.000000832 -0.000001193 0.000001024 3 9 -0.000000665 0.000000887 0.000002694 4 8 -0.000000565 0.000000762 0.000000599 5 7 0.000000567 -0.000000461 0.000002346 6 7 0.000000124 -0.000000186 -0.000001364 7 7 -0.000000316 0.000000155 0.000002667 8 7 0.000000228 -0.000000430 0.000003962 9 7 -0.000000810 0.000001244 -0.000003398 10 6 -0.000000022 0.000000052 0.000000599 11 6 0.000000185 -0.000000271 -0.000000576 12 6 0.000000422 -0.000000756 0.000001200 13 6 -0.000000155 0.000000252 0.000001144 14 6 -0.000000392 0.000000605 -0.000001264 15 6 0.000000458 -0.000000639 -0.000001199 16 6 0.000000255 -0.000000390 0.000001395 17 6 -0.000000850 0.000001127 0.000001453 18 6 0.000000547 -0.000000612 -0.000001807 19 6 0.000000074 -0.000000174 0.000001863 20 6 -0.000000987 0.000001334 0.000002014 21 6 0.000000527 -0.000000947 0.000003139 22 6 0.000001204 -0.000001670 -0.000002002 23 6 -0.000000532 0.000000688 0.000002147 24 6 0.000000204 -0.000000323 -0.000002204 25 6 -0.000000121 0.000000222 0.000003792 26 6 0.000000549 -0.000000727 -0.000002795 27 6 -0.000000375 0.000000518 -0.000001903 28 6 0.000000341 -0.000000400 -0.000003086 29 6 -0.000000720 0.000000985 -0.000002243 30 6 -0.000000329 0.000000488 -0.000002783 31 6 -0.000000525 0.000000911 -0.000003181 32 1 0.000000553 -0.000000757 -0.000000581 33 1 0.000000551 -0.000000810 0.000000849 34 1 0.000000967 -0.000001346 0.000001146 35 1 -0.000000741 0.000001079 -0.000001333 36 1 -0.000000595 0.000000830 -0.000000893 37 1 -0.000000210 0.000000357 -0.000002084 38 1 -0.000000605 0.000000812 0.000001279 39 1 -0.000001165 0.000001607 0.000001336 40 1 0.000000453 -0.000000683 0.000002007 41 1 -0.000001459 0.000001999 0.000002297 42 1 0.000001018 -0.000001537 0.000003161 43 1 0.000001541 -0.000002127 -0.000002216 44 1 -0.000000592 0.000000705 0.000004255 45 1 0.000001075 -0.000001425 -0.000003053 46 1 -0.000000634 0.000000954 -0.000001433 47 1 0.000000591 -0.000000736 -0.000003595 48 1 -0.000001133 0.000001662 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001464 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 0.000000022 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= -1.77D-11 DEPred=-1.18D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.25364562D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 -0.00000 -1.01161 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0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.492925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632822 2.627170 2 9 0 -3.562656 -1.018492 1.751311 3 9 0 -6.953596 -0.906291 -1.480978 4 8 0 -0.769910 0.275784 -1.203425 5 7 0 -2.139029 1.986198 0.764122 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855441 2.696735 -0.349196 8 7 0 -3.726637 3.486163 0.631564 9 7 0 8.613793 0.927602 -1.746020 10 6 0 -1.497872 -0.216083 -0.101659 11 6 0 -0.873044 -1.582438 0.305176 12 6 0 -1.382055 0.793754 1.068244 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802266 -2.536157 -0.888738 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803631 0.467658 17 6 0 -3.417775 -0.208026 -1.772167 18 6 0 2.655988 -0.964109 1.077920 19 6 0 -5.274484 -0.974165 0.158690 20 6 0 -4.752318 -0.367965 -2.134245 21 6 0 -3.261181 2.458887 1.325362 22 6 0 2.411947 -1.233513 2.402315 23 6 0 -5.660323 -0.748645 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584685 -0.383278 26 6 0 5.139641 -0.644982 1.221758 27 6 0 3.983039 -0.109371 -0.833005 28 6 0 6.342568 -0.258812 0.652479 29 6 0 5.180580 0.277959 -1.414139 30 6 0 6.367993 0.206194 -0.671367 31 6 0 7.605735 0.603619 -1.263659 32 1 0 -1.530982 -2.008818 1.069285 33 1 0 -0.331578 1.063810 1.198867 34 1 0 -1.765725 0.383485 2.000953 35 1 0 -0.133832 -2.135174 -1.652073 36 1 0 -1.794025 -2.674810 -1.327215 37 1 0 -0.424426 -3.511165 -0.570249 38 1 0 -0.985531 1.225418 -1.277885 39 1 0 -2.686377 0.083485 -2.517742 40 1 0 -5.988708 -1.269851 0.918427 41 1 0 -5.088747 -0.202509 -3.151993 42 1 0 -3.687307 2.036018 2.224061 43 1 0 3.095248 -1.209152 3.239872 44 1 0 -2.900759 4.328124 -1.165694 45 1 0 5.137255 -1.017303 2.241174 46 1 0 3.057606 -0.056078 -1.396334 47 1 0 7.264181 -0.319521 1.222272 48 1 0 5.204255 0.637686 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301770 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821080 7 N 5.869768 4.596697 6.344597 2.787308 1.350838 8 N 7.094590 4.644636 5.845490 4.734548 2.188142 9 N 9.345221 12.817353 15.677277 9.421951 11.092548 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105376 6.373431 2.395726 3.814251 12 C 3.593740 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110100 6.391093 2.829680 4.997057 15 C 1.749178 4.155658 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354465 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884027 3.516316 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603936 25 C 7.016566 5.125746 6.190782 3.986416 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753165 27 C 4.966851 8.027622 10.984760 4.782895 6.664979 28 C 6.077123 9.994900 13.481797 7.370042 8.774396 29 C 6.285555 9.388559 12.192011 5.954220 7.825572 30 C 6.759502 10.295000 13.392454 7.158044 8.808999 31 C 8.184047 11.681364 14.639029 8.382276 10.049072 32 H 2.797424 2.360849 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565955 2.075255 34 H 3.293389 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958512 6.931711 2.533495 5.181169 36 H 4.822398 3.917751 5.456416 3.125723 5.120323 37 H 3.893453 4.631582 7.088361 3.855030 5.911126 38 H 5.145136 4.566479 6.340601 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331792 3.832824 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369100 42 H 5.780841 3.093390 5.749185 4.832938 2.128631 43 H 2.449392 6.824944 11.106638 6.073498 6.613415 44 H 7.958241 6.126445 6.627517 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009183 46 H 4.893371 7.393361 10.047596 3.846717 5.986943 47 H 6.780742 10.862268 14.484373 8.413384 9.692606 48 H 7.109459 9.856509 12.292796 6.111092 8.123728 6 7 8 9 10 6 N 0.000000 7 N 5.117082 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709146 12.825184 0.000000 10 C 3.191223 2.945105 4.383108 10.308138 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125869 11.733496 1.531781 14 C 3.005306 5.365021 6.865246 10.069495 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529194 16 C 5.501121 4.152307 4.297946 12.858978 2.570162 17 C 5.440810 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832236 5.042153 4.744889 14.146691 3.860733 20 C 6.783159 4.579376 4.853455 13.434364 3.840038 21 C 6.065504 2.199277 1.324123 12.360955 3.507294 22 C 2.314959 6.420924 7.943117 7.768011 4.753077 23 C 7.360826 5.196048 4.986842 14.384302 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833098 4.039379 26 C 3.734771 7.909876 9.799264 4.832232 6.781738 27 C 2.828018 6.495857 8.632030 4.832472 5.530520 28 C 4.870192 8.771885 10.743098 3.509821 7.876742 29 C 4.212127 7.515995 9.685865 3.509862 6.824105 30 C 5.063493 8.598341 10.693801 2.592089 7.897767 31 C 6.457886 9.732998 11.845826 1.163537 9.214002 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999402 2.717555 4.209044 9.418629 2.165580 34 H 4.022867 3.298845 3.917527 11.048541 2.202772 35 H 2.764393 5.292331 7.051431 9.268784 2.819095 36 H 4.039516 5.460201 6.747547 11.021590 2.763156 37 H 3.252137 6.374535 7.830170 10.137776 3.497060 38 H 3.752383 1.945246 4.033686 9.615345 1.929747 39 H 5.199068 3.496015 4.751683 11.357902 2.709196 40 H 7.576658 5.867245 5.274365 15.005369 4.724257 41 H 7.518833 5.168709 5.456826 13.820764 4.711593 42 H 6.403145 3.227062 2.154185 12.973326 3.908268 43 H 3.358842 7.255804 8.682590 7.738164 5.766175 44 H 7.142387 2.102567 2.149676 12.020201 4.873405 45 H 4.093868 8.330780 10.071774 5.636194 7.082072 46 H 2.452313 5.728221 7.917436 5.653417 4.738583 47 H 5.836969 9.733182 11.646040 3.491064 8.862115 48 H 4.845922 7.644704 9.863873 3.491079 7.148793 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404085 5.861206 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803778 2.523864 3.402082 5.991574 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183379 6.522071 24 C 4.924542 5.527733 6.982609 5.318039 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153968 6.680273 8.288283 6.583084 4.722116 27 C 5.200666 5.763213 6.971318 5.365775 4.115781 28 C 7.344227 7.807084 9.382639 7.655737 5.970267 29 C 6.562277 7.035371 8.236758 6.632476 5.501298 30 C 7.522331 7.964592 9.362872 7.679867 6.298507 31 C 8.895493 9.287319 10.656645 8.982942 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739845 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881371 2.131164 3.614700 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862398 3.711554 6.238410 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419488 4.448451 4.798543 7.183226 6.978360 45 H 6.339650 6.867102 8.570008 6.883399 4.849153 46 H 4.546968 5.148490 6.111429 4.615957 3.709012 47 H 8.285558 8.718974 10.374759 8.627712 6.868254 48 H 7.027570 7.463014 8.476432 6.967879 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090432 6.840396 4.147331 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602941 4.080656 7.279565 5.198220 4.728676 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053490 7.460819 2.478564 9.350565 8.835529 28 C 10.293004 10.057127 3.777475 11.649526 11.440028 29 C 9.369784 8.619517 3.758545 10.646594 9.979892 30 C 10.414188 9.856196 4.267154 11.731560 11.230805 31 C 11.753777 11.065041 5.695680 13.054215 12.426721 32 H 2.755102 3.857031 4.315346 3.989172 4.830321 33 H 4.123340 4.468694 3.612843 5.446800 5.718615 34 H 2.909150 4.161201 4.713761 4.189097 5.155994 35 H 4.550843 3.809542 4.075211 5.572531 4.968494 36 H 3.362120 2.986566 5.339830 4.148940 3.837230 37 H 4.552749 4.616869 4.323529 5.521846 5.572830 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348071 4.591102 7.109978 3.980714 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483707 4.605623 7.994934 5.958425 5.140001 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488058 2.666037 8.525532 7.850905 47 H 11.234358 11.094291 4.655296 12.600710 12.476571 48 H 9.697083 8.688946 4.628184 10.915314 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711894 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229727 8.000330 0.000000 26 C 8.956480 3.029917 11.059128 1.403617 9.169633 27 C 7.983309 3.768199 9.669929 1.403621 7.768652 28 C 10.003532 4.411548 12.148267 2.425143 10.004860 29 C 9.139181 4.951282 10.892459 2.426007 8.733143 30 C 10.088733 5.212541 12.075889 2.799651 9.809004 31 C 11.324086 6.617391 13.335235 4.228203 10.894876 32 H 4.797869 4.233764 4.857156 5.688929 5.924620 33 H 3.247278 3.775302 6.101355 4.631384 3.889952 34 H 2.645771 4.497634 5.139727 5.981854 4.132603 35 H 6.304825 4.871554 5.719312 4.864150 6.452136 36 H 5.961841 5.803182 4.322921 6.375287 6.415502 37 H 6.876193 4.697749 5.948899 5.370389 7.496884 38 H 3.671092 5.579701 5.075965 5.536584 3.129198 39 H 4.554380 7.206550 3.375023 7.309999 4.103269 40 H 4.637724 8.530782 2.164090 9.965472 5.932833 41 H 5.519940 9.390086 2.146725 9.746124 5.204042 42 H 1.080769 6.922608 4.803419 8.247885 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478640 5.778309 8.578906 1.081216 45 H 9.135444 2.738616 11.322612 2.164558 9.573084 46 H 7.325281 4.029016 8.748693 2.148149 7.001414 47 H 10.886387 5.076620 13.148527 3.409852 10.947179 48 H 9.441514 5.892845 11.027411 3.411071 8.806641 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731904 4.911291 6.825840 6.150549 7.008390 34 H 7.024882 6.428259 8.244716 7.741133 8.563299 35 H 6.187817 4.660834 7.125689 5.841472 6.979793 36 H 7.661147 6.340362 8.715525 7.574398 8.680372 37 H 6.510386 5.573777 7.606910 6.818042 7.743768 38 H 6.874906 5.163940 7.722065 6.239966 7.448557 39 H 8.704084 6.881617 9.575455 7.946369 9.241525 40 H 11.150005 10.190680 12.375512 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279406 8.531270 10.408387 9.745086 10.622656 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750884 8.196873 10.477826 9.042876 10.156005 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300970 0.000000 34 H 9.926249 2.578027 1.778471 0.000000 35 H 8.219048 3.061663 4.289575 4.727717 0.000000 36 H 9.955281 2.501189 4.743113 4.520029 1.775663 37 H 9.049628 2.483865 4.905995 4.855765 1.774300 38 H 8.613750 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621277 3.491035 40 H 13.895333 4.521078 6.125988 4.662506 6.452583 41 H 12.859453 5.808583 6.569947 6.159441 5.525952 42 H 11.905829 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590773 5.263124 5.934273 44 H 11.147554 6.857714 4.779915 5.184219 7.047458 45 H 4.583082 6.842647 5.943532 7.047769 6.647658 46 H 4.597639 5.563058 4.413138 5.916020 3.817501 47 H 2.673705 8.957234 7.720733 9.090642 8.141809 48 H 2.673388 8.041607 6.637227 8.267300 6.066414 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133982 4.672330 2.394605 0.000000 40 H 4.961067 6.180685 6.006823 4.954207 0.000000 41 H 4.505251 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224839 4.234370 43 H 6.849191 5.674892 6.556677 8.261249 9.376089 44 H 7.091688 8.242647 3.647940 4.459927 6.724307 45 H 7.970155 6.712358 7.409594 9.223245 11.207162 46 H 5.513697 4.974393 4.243020 5.854091 9.416324 47 H 9.700431 8.515539 8.757590 10.637845 13.290392 48 H 7.821897 7.237608 6.324904 7.910474 11.840006 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409187 4.166874 9.274833 0.000000 45 H 11.589705 9.337878 2.281227 10.236699 0.000000 46 H 8.334678 7.935867 4.777594 7.401118 4.298879 47 H 13.105065 11.246655 4.716159 11.429304 2.459446 48 H 10.351899 10.136502 6.332085 8.996054 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700046443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157460986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2233 2033. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001262 -0.000001806 -0.000001421 2 9 0.000000864 -0.000001216 0.000001011 3 9 -0.000000650 0.000000884 0.000002707 4 8 -0.000000514 0.000000799 0.000000594 5 7 0.000000442 -0.000000611 0.000002190 6 7 0.000000098 -0.000000170 -0.000001385 7 7 -0.000000175 0.000000293 0.000002754 8 7 0.000000320 -0.000000343 0.000004024 9 7 -0.000000792 0.000001235 -0.000003416 10 6 -0.000000023 0.000000044 0.000000587 11 6 0.000000193 -0.000000177 -0.000000573 12 6 0.000000500 -0.000000758 0.000001184 13 6 -0.000000181 0.000000287 0.000001158 14 6 -0.000000375 0.000000562 -0.000001276 15 6 0.000000464 -0.000000561 -0.000001148 16 6 0.000000229 -0.000000374 0.000001422 17 6 -0.000000881 0.000001107 0.000001423 18 6 0.000000539 -0.000000764 -0.000001868 19 6 0.000000055 -0.000000183 0.000001828 20 6 -0.000000996 0.000001335 0.000002042 21 6 0.000000549 -0.000000927 0.000003235 22 6 0.000001146 -0.000001488 -0.000001903 23 6 -0.000000523 0.000000693 0.000002153 24 6 0.000000235 -0.000000292 -0.000002201 25 6 -0.000000269 0.000000052 0.000003689 26 6 0.000000627 -0.000000752 -0.000002818 27 6 -0.000000358 0.000000586 -0.000001916 28 6 0.000000324 -0.000000349 -0.000003178 29 6 -0.000000601 0.000000974 -0.000002187 30 6 -0.000000259 0.000000514 -0.000002843 31 6 -0.000000735 0.000000859 -0.000003068 32 1 0.000000510 -0.000000743 -0.000000573 33 1 0.000000552 -0.000000805 0.000000877 34 1 0.000000936 -0.000001352 0.000001111 35 1 -0.000000749 0.000001067 -0.000001310 36 1 -0.000000586 0.000000835 -0.000000891 37 1 -0.000000215 0.000000352 -0.000002085 38 1 -0.000000612 0.000000800 0.000001314 39 1 -0.000001166 0.000001616 0.000001347 40 1 0.000000456 -0.000000687 0.000002005 41 1 -0.000001458 0.000002004 0.000002292 42 1 0.000001015 -0.000001540 0.000003142 43 1 0.000001536 -0.000002108 -0.000002211 44 1 -0.000000581 0.000000716 0.000004247 45 1 0.000001075 -0.000001443 -0.000003043 46 1 -0.000000651 0.000000941 -0.000001445 47 1 0.000000570 -0.000000753 -0.000003594 48 1 -0.000001146 0.000001649 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 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= -3.00D-11 DEPred=-1.49D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.50761372D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.555586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632827 2.627171 2 9 0 -3.562654 -1.018493 1.751312 3 9 0 -6.953598 -0.906291 -1.480972 4 8 0 -0.769910 0.275779 -1.203427 5 7 0 -2.139026 1.986198 0.764116 6 7 0 1.556386 -1.068334 0.257609 7 7 0 -1.855438 2.696732 -0.349205 8 7 0 -3.726629 3.486168 0.631556 9 7 0 8.613789 0.927612 -1.746017 10 6 0 -1.497872 -0.216085 -0.101660 11 6 0 -0.873045 -1.582440 0.305177 12 6 0 -1.382054 0.793754 1.068241 13 6 0 -2.971756 -0.418652 -0.466333 14 6 0 -0.802267 -2.536161 -0.888735 15 6 0 0.489371 -1.405816 0.914328 16 6 0 -3.934345 -0.803632 0.467660 17 6 0 -3.417777 -0.208027 -1.772167 18 6 0 2.655987 -0.964111 1.077921 19 6 0 -5.274483 -0.974165 0.158693 20 6 0 -4.752321 -0.367967 -2.134243 21 6 0 -3.261175 2.458892 1.325357 22 6 0 2.411947 -1.233515 2.402316 23 6 0 -5.660324 -0.748645 -1.156127 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836314 3.584683 -0.383289 26 6 0 5.139642 -0.644996 1.221754 27 6 0 3.983035 -0.109355 -0.832999 28 6 0 6.342569 -0.258823 0.652476 29 6 0 5.180576 0.277978 -1.414131 30 6 0 6.367991 0.206199 -0.671365 31 6 0 7.605732 0.603627 -1.263656 32 1 0 -1.530983 -2.008818 1.069287 33 1 0 -0.331576 1.063809 1.198864 34 1 0 -1.765725 0.383487 2.000950 35 1 0 -0.133833 -2.135180 -1.652070 36 1 0 -1.794026 -2.674815 -1.327211 37 1 0 -0.424428 -3.511169 -0.570243 38 1 0 -0.985530 1.225413 -1.277888 39 1 0 -2.686380 0.083483 -2.517743 40 1 0 -5.988707 -1.269850 0.918431 41 1 0 -5.088751 -0.202510 -3.151991 42 1 0 -3.687301 2.036028 2.224058 43 1 0 3.095248 -1.209153 3.239872 44 1 0 -2.900753 4.328120 -1.165707 45 1 0 5.137258 -1.017331 2.241165 46 1 0 3.057600 -0.056051 -1.396324 47 1 0 7.264184 -0.319544 1.222264 48 1 0 5.204249 0.637718 -2.437843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545617 4.266737 6.301771 0.000000 5 N 4.998355 3.468348 6.048720 2.944696 0.000000 6 N 2.562171 5.332749 8.687275 3.058255 4.821077 7 N 5.869772 4.596700 6.344597 2.787306 1.350838 8 N 7.094594 4.644643 5.845494 4.734548 2.188142 9 N 9.345220 12.817348 15.677276 9.421948 11.092538 10 C 3.815775 2.888025 5.669553 1.409167 2.451672 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593744 2.916478 6.358517 2.409044 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110098 6.391094 2.829680 4.997056 15 C 1.749178 4.155655 7.834843 2.983025 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330797 17 C 6.233276 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255231 9.944617 4.298680 5.638700 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140099 4.557618 21 C 5.884032 3.516324 5.730090 4.167389 1.340765 22 C 1.712524 6.013809 10.143985 5.040195 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623855 11.078869 5.079828 6.603932 25 C 7.016570 5.125751 6.190782 3.986414 2.087559 26 C 4.702747 8.726390 12.394331 6.453846 7.753168 27 C 4.966850 8.027617 10.984759 4.782890 6.664964 28 C 6.077123 9.994898 13.481797 7.370043 8.774396 29 C 6.285554 9.388554 12.192011 5.954215 7.825557 30 C 6.759502 10.294996 13.392454 7.158042 8.808991 31 C 8.184046 11.681360 14.639029 8.382273 10.049063 32 H 2.797424 2.360845 6.092958 3.311170 4.052530 33 H 3.241534 3.883432 7.410397 2.565956 2.075255 34 H 3.293394 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958510 6.931713 2.533495 5.181168 36 H 4.822397 3.917749 5.456418 3.125722 5.120323 37 H 3.893449 4.631579 7.088362 3.855030 5.911125 38 H 5.145138 4.566480 6.340602 0.976647 2.465588 39 H 6.427000 4.495224 4.501521 2.331793 3.832821 40 H 6.972942 2.577325 2.611576 5.841840 5.044374 41 H 8.347116 5.199729 2.601012 4.762147 5.369098 42 H 5.780846 3.093399 5.749190 4.832939 2.128631 43 H 2.449393 6.824942 11.106638 6.073499 6.613415 44 H 7.958245 6.126449 6.627518 4.578578 3.128744 45 H 4.435290 8.713692 12.651301 6.959309 8.009192 46 H 4.893371 7.393354 10.047595 3.846707 5.986920 47 H 6.780742 10.862267 14.484373 8.413385 9.692610 48 H 7.109459 9.856503 12.292795 6.111085 8.123707 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709135 12.825170 0.000000 10 C 3.191222 2.945104 4.383109 10.308135 0.000000 11 C 2.483687 4.438989 5.825826 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385318 1.549793 13 C 4.631441 3.311420 4.125872 11.733494 1.531781 14 C 3.005307 5.365019 6.865248 10.069498 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501120 4.152309 4.297952 12.858975 2.570162 17 C 5.440810 3.592124 4.418184 12.085072 2.544934 18 C 1.375826 5.982592 7.793716 6.859202 4.382408 19 C 6.832235 5.042154 4.744895 14.146689 3.860733 20 C 6.783159 4.579374 4.853456 13.434364 3.840038 21 C 6.065501 2.199277 1.324123 12.360944 3.507295 22 C 2.314959 6.420925 7.943117 7.768011 4.753077 23 C 7.360826 5.196047 4.986846 14.384301 4.326838 24 C 2.448989 6.709369 8.678393 5.391739 5.484817 25 C 6.430951 1.323532 1.353616 11.833086 4.039379 26 C 3.734770 7.909879 9.799266 4.832231 6.781739 27 C 2.828019 6.495841 8.632012 4.832472 5.530515 28 C 4.870192 8.771885 10.743097 3.509821 7.876742 29 C 4.212128 7.515978 9.685846 3.509862 6.824100 30 C 5.063493 8.598332 10.693790 2.592089 7.897765 31 C 6.457886 9.732988 11.845813 1.163537 9.213999 32 H 3.327940 4.925402 5.933577 10.930003 2.141519 33 H 2.999399 2.717556 4.209044 9.418622 2.165580 34 H 4.022865 3.298845 3.917527 11.048536 2.202771 35 H 2.764394 5.292329 7.051432 9.268787 2.819095 36 H 4.039517 5.460200 6.747550 11.021592 2.763156 37 H 3.252139 6.374534 7.830171 10.137781 3.497060 38 H 3.752381 1.945243 4.033685 9.615340 1.929747 39 H 5.199069 3.496011 4.751681 11.357902 2.709196 40 H 7.576656 5.867247 5.274372 15.005366 4.724257 41 H 7.518834 5.168706 5.456826 13.820765 4.711593 42 H 6.403142 3.227062 2.154185 12.973315 3.908270 43 H 3.358842 7.255805 8.682590 7.738162 5.766175 44 H 7.142382 2.102567 2.149676 12.020187 4.873404 45 H 4.093866 8.330790 10.071784 5.636194 7.082074 46 H 2.452316 5.728195 7.917410 5.653416 4.738575 47 H 5.836968 9.733187 11.646044 3.491063 8.862116 48 H 4.845923 7.644679 9.863846 3.491079 7.148787 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486803 17 C 3.560903 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404084 5.861206 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803779 2.523864 3.402084 5.991576 5.401065 22 C 3.912915 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183380 6.522071 24 C 4.924542 5.527730 6.982608 5.318040 3.578032 25 C 5.570240 3.465703 4.006487 6.469742 6.135883 26 C 6.153967 6.680275 8.288283 6.583081 4.722116 27 C 5.200667 5.763202 6.971315 5.365782 4.115781 28 C 7.344226 7.807084 9.382639 7.655735 5.970267 29 C 6.562278 7.035361 8.236754 6.632483 5.501299 30 C 7.522331 7.964586 9.362871 7.679869 6.298507 31 C 8.895493 9.287313 10.656643 8.982945 7.708701 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187696 3.522250 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614703 4.907393 40 H 5.161762 5.049966 3.426967 5.636359 6.479505 41 H 5.623912 5.704603 3.426535 5.379795 7.007020 42 H 4.969451 2.862398 3.711558 6.238414 5.568327 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419487 4.448450 4.798542 7.183224 6.978359 45 H 6.339648 6.867110 8.570010 6.883392 4.849152 46 H 4.546970 5.148473 6.111424 4.615969 3.709014 47 H 8.285556 8.718978 10.374760 8.627708 6.868253 48 H 7.027571 7.462999 8.476427 6.967890 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439893 4.090432 6.840393 4.147336 4.709933 22 C 6.648542 7.243177 1.373374 8.011386 8.523864 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602944 4.080654 7.279563 5.198222 4.728674 26 C 9.106649 9.076559 2.508199 10.473416 10.449420 27 C 8.053486 7.460817 2.478564 9.350562 8.835528 28 C 10.293004 10.057128 3.777475 11.649525 11.440030 29 C 9.369781 8.619516 3.758545 10.646591 9.979891 30 C 10.414185 9.856196 4.267153 11.731558 11.230806 31 C 11.753774 11.065041 5.695679 13.054212 12.426721 32 H 2.755100 3.857032 4.315346 3.989170 4.830322 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909148 4.161199 4.713760 4.189095 5.155992 35 H 4.550843 3.809545 4.075211 5.572532 4.968497 36 H 3.362120 2.986569 5.339830 4.148940 3.837233 37 H 4.552748 4.616871 4.323530 5.521845 5.572833 38 H 3.982395 2.866163 4.858446 5.029615 4.178625 39 H 3.355148 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348078 4.591104 7.109976 3.980721 5.090013 43 H 7.567350 8.279027 2.219691 8.921956 9.548458 44 H 5.483709 4.605620 7.994932 5.958427 5.139999 45 H 9.245808 9.484220 2.740926 10.618047 10.833726 46 H 7.274655 6.488056 2.666037 8.525528 7.850903 47 H 11.234359 11.094293 4.655296 12.600710 12.476572 48 H 9.697078 8.688944 4.628184 10.915310 10.011835 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711897 8.835110 0.000000 24 C 7.860299 2.536344 9.745381 0.000000 25 C 2.089828 7.649762 5.229727 8.000324 0.000000 26 C 8.956482 3.029918 11.059129 1.403617 9.169636 27 C 7.983293 3.768198 9.669927 1.403621 7.768634 28 C 10.003531 4.411548 12.148268 2.425143 10.004860 29 C 9.139165 4.951281 10.892457 2.426007 8.733124 30 C 10.088724 5.212540 12.075889 2.799650 9.808994 31 C 11.324075 6.617390 13.335234 4.228202 10.894865 32 H 4.797871 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775303 6.101355 4.631380 3.889952 34 H 2.645771 4.497636 5.139725 5.981852 4.132603 35 H 6.304826 4.871554 5.719314 4.864151 6.452135 36 H 5.961844 5.803182 4.322923 6.375288 6.415502 37 H 6.876195 4.697748 5.948900 5.370392 7.496884 38 H 3.671092 5.579702 5.075966 5.536581 3.129196 39 H 4.554379 7.206552 3.375023 7.310000 4.103264 40 H 4.637730 8.530780 2.164090 9.965470 5.932837 41 H 5.519940 9.390088 2.146725 9.746125 5.204038 42 H 1.080769 6.922608 4.803423 8.247880 3.149725 43 H 7.584460 1.081201 9.808004 2.945850 8.443435 44 H 3.135173 8.478641 5.778309 8.578901 1.081216 45 H 9.135453 2.738618 11.322613 2.164558 9.573094 46 H 7.325258 4.029014 8.748691 2.148149 7.001387 47 H 10.886391 5.076620 13.148528 3.409852 10.947184 48 H 9.441490 5.892843 11.027409 3.411071 8.806614 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134416 8.076449 7.512778 8.386296 33 H 5.731907 4.911278 6.825841 6.150536 7.008384 34 H 7.024885 6.428250 8.244717 7.741124 8.563295 35 H 6.187814 4.660842 7.125687 5.841479 6.979795 36 H 7.661144 6.340368 8.715523 7.574405 8.680374 37 H 6.510382 5.573788 7.606907 6.818053 7.743772 38 H 6.874909 5.163930 7.722065 6.239956 7.448553 39 H 8.704087 6.881617 9.575457 7.946369 9.241526 40 H 11.150004 10.190677 12.375510 11.514751 12.545682 41 H 11.133079 9.363958 12.047913 10.426413 11.729342 42 H 9.279408 8.531255 10.408385 9.745070 10.622647 43 H 2.927562 4.311148 4.259441 5.312240 5.292621 44 H 9.750887 8.196854 10.477826 9.042856 10.155994 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323259 3.300970 0.000000 34 H 9.926244 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289575 4.727717 0.000000 36 H 9.955284 2.501189 4.743112 4.520029 1.775663 37 H 9.049632 2.483865 4.905994 4.855766 1.774300 38 H 8.613746 4.033237 2.566724 3.473949 3.486973 39 H 10.381274 4.310388 4.507693 4.621276 3.491038 40 H 13.895330 4.521076 6.125988 4.662505 6.452582 41 H 12.859454 5.808583 6.569947 6.159439 5.525956 42 H 11.905819 4.726942 3.641033 2.544233 6.711965 43 H 6.626644 5.172323 4.590773 5.263125 5.934272 44 H 11.147542 6.857714 4.779915 5.184219 7.047456 45 H 4.583081 6.842645 5.943541 7.047777 6.647651 46 H 4.597639 5.563060 4.413117 5.916006 3.817516 47 H 2.673705 8.957233 7.720737 9.090646 8.141804 48 H 2.673387 8.041609 6.637209 8.267288 6.066425 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133985 4.672333 2.394605 0.000000 40 H 4.961066 6.180684 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195808 7.016113 4.496697 5.224839 4.234378 43 H 6.849191 5.674891 6.556678 8.261251 9.376087 44 H 7.091686 8.242646 3.647938 4.459921 6.724311 45 H 7.970148 6.712347 7.409600 9.223248 11.207162 46 H 5.513708 4.974411 4.243004 5.854089 9.416319 47 H 9.700427 8.515533 8.757593 10.637847 13.290391 48 H 7.821907 7.237624 6.324891 7.910473 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587229 0.000000 44 H 5.409183 4.166874 9.274834 0.000000 45 H 11.589707 9.337887 2.281231 10.236710 0.000000 46 H 8.334677 7.935846 4.777591 7.401089 4.298879 47 H 13.105067 11.246658 4.716161 11.429310 2.459447 48 H 10.351900 10.136481 6.332082 8.996024 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700907137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158321736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2214 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001270 -0.000001637 -0.000001329 2 9 0.000000832 -0.000001197 0.000001037 3 9 -0.000000693 0.000000886 0.000002677 4 8 -0.000000572 0.000000725 0.000000603 5 7 0.000000197 -0.000000389 0.000002521 6 7 0.000000177 -0.000000145 -0.000001435 7 7 -0.000000184 0.000000088 0.000002585 8 7 0.000000217 -0.000000687 0.000004158 9 7 -0.000000849 0.000001219 -0.000003383 10 6 -0.000000097 0.000000032 0.000000544 11 6 0.000000134 -0.000000273 -0.000000637 12 6 0.000000490 -0.000000745 0.000001207 13 6 -0.000000259 0.000000224 0.000001159 14 6 -0.000000390 0.000000577 -0.000001261 15 6 0.000000461 -0.000000686 -0.000001161 16 6 0.000000261 -0.000000343 0.000001208 17 6 -0.000000731 0.000001117 0.000001597 18 6 0.000000555 -0.000000616 -0.000001827 19 6 0.000000138 -0.000000170 0.000001873 20 6 -0.000000960 0.000001350 0.000001984 21 6 0.000000617 -0.000000934 0.000003145 22 6 0.000001131 -0.000001665 -0.000001944 23 6 -0.000000543 0.000000650 0.000002281 24 6 0.000000238 -0.000000287 -0.000002193 25 6 -0.000000097 0.000000385 0.000003707 26 6 0.000000534 -0.000000774 -0.000002801 27 6 -0.000000388 0.000000555 -0.000001875 28 6 0.000000319 -0.000000380 -0.000003068 29 6 -0.000000713 0.000000971 -0.000002266 30 6 -0.000000357 0.000000475 -0.000002790 31 6 -0.000000430 0.000000950 -0.000003220 32 1 0.000000553 -0.000000729 -0.000000585 33 1 0.000000590 -0.000000812 0.000000888 34 1 0.000000963 -0.000001330 0.000001105 35 1 -0.000000740 0.000001071 -0.000001318 36 1 -0.000000577 0.000000841 -0.000000884 37 1 -0.000000215 0.000000358 -0.000002085 38 1 -0.000000604 0.000000841 0.000001269 39 1 -0.000001186 0.000001613 0.000001332 40 1 0.000000454 -0.000000683 0.000001989 41 1 -0.000001474 0.000002007 0.000002260 42 1 0.000001077 -0.000001490 0.000003021 43 1 0.000001532 -0.000002128 -0.000002222 44 1 -0.000000589 0.000000739 0.000004217 45 1 0.000001077 -0.000001413 -0.000003057 46 1 -0.000000644 0.000000928 -0.000001447 47 1 0.000000602 -0.000000726 -0.000003581 48 1 -0.000001130 0.000001640 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 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= 3.05D-11 DEPred=-1.56D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.52428504D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 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-0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.192396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632805 2.627172 2 9 0 -3.562659 -1.018501 1.751306 3 9 0 -6.953590 -0.906297 -1.480992 4 8 0 -0.769909 0.275798 -1.203415 5 7 0 -2.139041 1.986198 0.764135 6 7 0 1.556390 -1.068329 0.257607 7 7 0 -1.855451 2.696743 -0.349178 8 7 0 -3.726658 3.486153 0.631576 9 7 0 8.613802 0.927570 -1.746033 10 6 0 -1.497873 -0.216077 -0.101654 11 6 0 -0.873042 -1.582431 0.305175 12 6 0 -1.382062 0.793755 1.068254 13 6 0 -2.971755 -0.418647 -0.466334 14 6 0 -0.802261 -2.536146 -0.888742 15 6 0 0.489373 -1.405806 0.914327 16 6 0 -3.934346 -0.803636 0.467653 17 6 0 -3.417771 -0.208017 -1.772168 18 6 0 2.655990 -0.964102 1.077920 19 6 0 -5.274482 -0.974173 0.158680 20 6 0 -4.752313 -0.367960 -2.134250 21 6 0 -3.261199 2.458876 1.325371 22 6 0 2.411947 -1.233499 2.402316 23 6 0 -5.660319 -0.748647 -1.156141 24 6 0 3.943141 -0.572107 0.491544 25 6 0 -2.836335 3.584686 -0.383261 26 6 0 5.139641 -0.644962 1.221763 27 6 0 3.983048 -0.109398 -0.833016 28 6 0 6.342570 -0.258800 0.652482 29 6 0 5.180590 0.277924 -1.414153 30 6 0 6.368000 0.206178 -0.671375 31 6 0 7.605744 0.603594 -1.263670 32 1 0 -1.530979 -2.008816 1.069283 33 1 0 -0.331587 1.063815 1.198880 34 1 0 -1.765733 0.383481 2.000960 35 1 0 -0.133830 -2.135157 -1.652076 36 1 0 -1.794020 -2.674802 -1.327217 37 1 0 -0.424417 -3.511154 -0.570257 38 1 0 -0.985533 1.225431 -1.277872 39 1 0 -2.686373 0.083501 -2.517740 40 1 0 -5.988707 -1.269866 0.918414 41 1 0 -5.088740 -0.202499 -3.151999 42 1 0 -3.687327 2.035999 2.224065 43 1 0 3.095248 -1.209135 3.239874 44 1 0 -2.900775 4.328128 -1.165673 45 1 0 5.137253 -1.017260 2.241187 46 1 0 3.057617 -0.056120 -1.396351 47 1 0 7.264181 -0.319494 1.222279 48 1 0 5.204268 0.637630 -2.437876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545606 4.266737 6.301771 0.000000 5 N 4.998340 3.468344 6.048720 2.944697 0.000000 6 N 2.562171 5.332756 8.687275 3.058257 4.821091 7 N 5.869757 4.596697 6.344598 2.787309 1.350838 8 N 7.094581 4.644631 5.845481 4.734546 2.188142 9 N 9.345222 12.817363 15.677277 9.421957 11.092577 10 C 3.815768 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593730 2.916477 6.358518 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110096 6.391089 2.829682 4.997056 15 C 1.749178 4.155660 7.834843 2.983022 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233271 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255239 9.944617 4.298678 5.638710 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557618 21 C 5.884019 3.516312 5.730080 4.167387 1.340765 22 C 1.712524 6.013814 10.143985 5.040187 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623865 11.078869 5.079830 6.603951 25 C 7.016555 5.125744 6.190778 3.986415 2.087559 26 C 4.702747 8.726396 12.394331 6.453842 7.753169 27 C 4.966851 8.027632 10.984761 4.782904 6.665011 28 C 6.077123 9.994905 13.481797 7.370041 8.774406 29 C 6.285556 9.388570 12.192013 5.954229 7.825607 30 C 6.759503 10.295009 13.392455 7.158048 8.809023 31 C 8.184048 11.681374 14.639030 8.382281 10.049100 32 H 2.797425 2.360848 6.092960 3.311170 4.052529 33 H 3.241518 3.883432 7.410397 2.565954 2.075255 34 H 3.293381 2.292777 6.379764 3.357273 2.058590 35 H 4.400751 4.958508 6.931702 2.533496 5.181169 36 H 4.822402 3.917744 5.456411 3.125727 5.120323 37 H 3.893461 4.631580 7.088358 3.855031 5.911126 38 H 5.145126 4.566479 6.340602 0.976647 2.465591 39 H 6.426993 4.495224 4.501521 2.331793 3.832823 40 H 6.972945 2.577324 2.611576 5.841840 5.044371 41 H 8.347113 5.199728 2.601012 4.762147 5.369099 42 H 5.780834 3.093383 5.749176 4.832935 2.128630 43 H 2.449392 6.824947 11.106639 6.073490 6.613411 44 H 7.958230 6.126443 6.627514 4.578580 3.128744 45 H 4.435290 8.713694 12.651301 6.959300 8.009175 46 H 4.893372 7.393373 10.047598 3.846732 5.986986 47 H 6.780743 10.862272 14.484372 8.413381 9.692610 48 H 7.109460 9.856522 12.292797 6.111105 8.123773 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985253 2.255318 0.000000 9 N 7.602977 10.709176 12.825222 0.000000 10 C 3.191227 2.945105 4.383105 10.308147 0.000000 11 C 2.483688 4.438990 5.825823 10.025356 1.556551 12 C 3.571976 2.419622 3.596779 10.385347 1.549793 13 C 4.631444 3.311422 4.125863 11.733502 1.531781 14 C 3.005302 5.365022 6.865242 10.069485 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501124 4.152308 4.297940 12.858985 2.570162 17 C 5.440810 3.592126 4.418177 12.085074 2.544934 18 C 1.375826 5.982600 7.793728 6.859203 4.382411 19 C 6.832238 5.042154 4.744882 14.146696 3.860733 20 C 6.783158 4.579376 4.853447 13.434364 3.840038 21 C 6.065514 2.199277 1.324123 12.360990 3.507291 22 C 2.314959 6.420919 7.943117 7.768013 4.753074 23 C 7.360827 5.196048 4.986834 14.384304 4.326838 24 C 2.448988 6.709386 8.678415 5.391740 5.484823 25 C 6.430964 1.323532 1.353616 11.833133 4.039378 26 C 3.734772 7.909878 9.799270 4.832232 6.781739 27 C 2.828016 6.495890 8.632066 4.832473 5.530530 28 C 4.870193 8.771893 10.743112 3.509821 7.876744 29 C 4.212125 7.516031 9.685907 3.509862 6.824116 30 C 5.063493 8.598364 10.693831 2.592089 7.897774 31 C 6.457885 9.733025 11.845861 1.163537 9.214010 32 H 3.327939 4.925403 5.933572 10.930002 2.141519 33 H 2.999415 2.717554 4.209045 9.418655 2.165580 34 H 4.022876 3.298845 3.917526 11.048562 2.202772 35 H 2.764391 5.292332 7.051426 9.268775 2.819094 36 H 4.039514 5.460203 6.747542 11.021581 2.763157 37 H 3.252130 6.374536 7.830166 10.137757 3.497060 38 H 3.752387 1.945247 4.033685 9.615359 1.929747 39 H 5.199068 3.496015 4.751676 11.357902 2.709197 40 H 7.576660 5.867246 5.274359 15.005375 4.724256 41 H 7.518831 5.168709 5.456817 13.820761 4.711592 42 H 6.403155 3.227062 2.154185 12.973361 3.908264 43 H 3.358842 7.255797 8.682588 7.738166 5.766172 44 H 7.142395 2.102567 2.149676 12.020238 4.873404 45 H 4.093870 8.330769 10.071767 5.636194 7.082069 46 H 2.452310 5.728268 7.917484 5.653417 4.738598 47 H 5.836970 9.733183 11.646047 3.491064 8.862116 48 H 4.845920 7.644753 9.863927 3.491079 7.148807 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827708 4.486805 17 C 3.560902 3.635334 1.395886 3.611304 4.890576 18 C 3.665178 4.404092 5.861208 4.277685 2.217227 19 C 4.445685 4.370793 2.449858 4.851557 5.829180 20 C 4.740726 4.792098 2.440266 4.674957 6.151928 21 C 4.803776 2.523864 3.402077 5.991570 5.401066 22 C 3.912915 4.503775 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183375 6.522071 24 C 4.924541 5.527745 6.982612 5.318034 3.578032 25 C 5.570239 3.465703 4.006484 6.469741 6.135885 26 C 6.153969 6.680277 8.288283 6.583086 4.722117 27 C 5.200665 5.763239 6.971325 5.365761 4.115780 28 C 7.344227 7.807092 9.382641 7.655736 5.970268 29 C 6.562276 7.035398 8.236764 6.632462 5.501297 30 C 7.522330 7.964610 9.362877 7.679859 6.298507 31 C 8.895492 9.287340 10.656650 8.982933 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188009 2.618010 34 H 2.745431 1.088792 2.861021 4.219345 3.076983 35 H 2.163972 4.187697 3.522245 1.090996 2.739847 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728873 39 H 3.745978 3.881371 2.131164 3.614700 4.907390 40 H 5.161762 5.049966 3.426967 5.636355 6.479508 41 H 5.623911 5.704604 3.426535 5.379789 7.007018 42 H 4.969445 2.862397 3.711547 6.238404 5.568328 43 H 4.949659 5.364123 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339653 6.867097 8.570007 6.883408 4.849156 46 H 4.546965 5.148525 6.111438 4.615935 3.709010 47 H 8.285559 8.718978 10.374759 8.627714 6.868255 48 H 7.027567 7.463047 8.476441 6.967860 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620476 6.751685 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090425 6.840405 4.147325 4.709925 22 C 6.648544 7.243173 1.373374 8.011389 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880925 7.709734 1.467738 9.232391 9.085560 25 C 4.602939 4.080652 7.279571 5.198217 4.728672 26 C 9.106651 9.076555 2.508199 10.473419 10.449417 27 C 8.053497 7.460821 2.478564 9.350570 8.835530 28 C 10.293008 10.057126 3.777475 11.649528 11.440027 29 C 9.369792 8.619520 3.758545 10.646599 9.979892 30 C 10.414193 9.856197 4.267154 11.731564 11.230805 31 C 11.753784 11.065042 5.695680 13.054219 12.426720 32 H 2.755103 3.857033 4.315346 3.989173 4.830324 33 H 4.123340 4.468693 3.612852 5.446800 5.718615 34 H 2.909151 4.161201 4.713769 4.189098 5.155995 35 H 4.550837 3.809536 4.075211 5.572524 4.968487 36 H 3.362114 2.986566 5.339829 4.148933 3.837228 37 H 4.552747 4.616869 4.323525 5.521843 5.572829 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846539 2.167048 8.857375 3.404493 1.084607 42 H 3.348064 4.591094 7.109989 3.980705 5.090002 43 H 7.567353 8.279023 2.219692 8.921959 9.548455 44 H 5.483705 4.605620 7.994940 5.958422 5.139997 45 H 9.245808 9.484215 2.740927 10.618047 10.833723 46 H 7.274670 6.488063 2.666037 8.525539 7.850907 47 H 11.234361 11.094289 4.655296 12.600711 12.476569 48 H 9.697093 8.688950 4.628184 10.915321 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711887 8.835111 0.000000 24 C 7.860321 2.536345 9.745383 0.000000 25 C 2.089828 7.649759 5.229723 8.000344 0.000000 26 C 8.956487 3.029917 11.059128 1.403617 9.169636 27 C 7.983343 3.768201 9.669931 1.403621 7.768688 28 C 10.003545 4.411548 12.148268 2.425143 10.004871 29 C 9.139220 4.951284 10.892461 2.426007 8.733183 30 C 10.088761 5.212542 12.075891 2.799651 9.809031 31 C 11.324118 6.617392 13.335236 4.228203 10.894908 32 H 4.797866 4.233765 4.857158 5.688928 5.924618 33 H 3.247279 3.775300 6.101355 4.631400 3.889952 34 H 2.645771 4.497635 5.139728 5.981866 4.132603 35 H 6.304821 4.871557 5.719304 4.864148 6.452133 36 H 5.961836 5.803183 4.322916 6.375284 6.415501 37 H 6.876190 4.697751 5.948897 5.370380 7.496883 38 H 3.671092 5.579695 5.075966 5.536588 3.129197 39 H 4.554375 7.206546 3.375023 7.309998 4.103265 40 H 4.637718 8.530785 2.164090 9.965475 5.932831 41 H 5.519933 9.390084 2.146725 9.746122 5.204037 42 H 1.080769 6.922611 4.803410 8.247903 3.149725 43 H 7.584461 1.081201 9.808004 2.945852 8.443429 44 H 3.135173 8.478636 5.778306 8.578920 1.081216 45 H 9.135439 2.738615 11.322612 2.164559 9.573074 46 H 7.325326 4.029017 8.748697 2.148149 7.001463 47 H 10.886395 5.076619 13.148527 3.409852 10.947182 48 H 9.441562 5.892847 11.027414 3.411071 8.806695 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134413 8.076451 7.512775 8.386295 33 H 5.731909 4.911324 6.825850 6.150582 7.008413 34 H 7.024887 6.428283 8.244725 7.741158 8.563318 35 H 6.187821 4.660820 7.125690 5.841457 6.979786 36 H 7.661149 6.340350 8.715525 7.574386 8.680365 37 H 6.510387 5.573754 7.606905 6.818018 7.743752 38 H 6.874904 5.163958 7.722066 6.239985 7.448568 39 H 8.704082 6.881618 9.575452 7.946370 9.241524 40 H 11.150008 10.190686 12.375515 11.514760 12.545690 41 H 11.133074 9.363956 12.047908 10.426410 11.729339 42 H 9.279415 8.531303 10.408402 9.745122 10.622684 43 H 2.927560 4.311153 4.259441 5.312246 5.292625 44 H 9.750886 8.196909 10.477835 9.042918 10.156032 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323291 3.300969 0.000000 34 H 9.926269 2.578026 1.778471 0.000000 35 H 8.219040 3.061663 4.289578 4.727718 0.000000 36 H 9.955274 2.501188 4.743114 4.520028 1.775663 37 H 9.049610 2.483866 4.905996 4.855766 1.774300 38 H 8.613763 4.033237 2.566723 3.473950 3.486973 39 H 10.381274 4.310389 4.507693 4.621278 3.491030 40 H 13.895338 4.521079 6.125989 4.662507 6.452576 41 H 12.859451 5.808585 6.569947 6.159442 5.525945 42 H 11.905861 4.726933 3.641036 2.544233 6.711957 43 H 6.626648 5.172323 4.590768 5.263123 5.934276 44 H 11.147587 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842650 5.943525 7.047765 6.647669 46 H 4.597639 5.563055 4.413182 5.916052 3.817476 47 H 2.673705 8.957235 7.720737 9.090647 8.141813 48 H 2.673388 8.041604 6.637268 8.267331 6.066393 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133986 4.672331 2.394605 0.000000 40 H 4.961059 6.180683 6.006823 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195794 7.016105 4.496696 5.224832 4.234362 43 H 6.849193 5.674894 6.556669 8.261244 9.376092 44 H 7.091687 8.242646 3.647941 4.459923 6.724305 45 H 7.970163 6.712369 7.409585 9.223241 11.207164 46 H 5.513679 4.974359 4.243050 5.854094 9.416331 47 H 9.700434 8.515540 8.757587 10.637841 13.290395 48 H 7.821880 7.237576 6.324932 7.910477 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989732 0.000000 43 H 10.432977 7.587232 0.000000 44 H 5.409183 4.166875 9.274827 0.000000 45 H 11.589703 9.337875 2.281223 10.236688 0.000000 46 H 8.334677 7.935909 4.777597 7.401167 4.298879 47 H 13.105062 11.246665 4.716159 11.429307 2.459446 48 H 10.351898 10.136548 6.332089 8.996111 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698628550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156042884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001230 -0.000001871 -0.000001539 2 9 0.000000844 -0.000001218 0.000001042 3 9 -0.000000631 0.000000880 0.000002718 4 8 -0.000000570 0.000000810 0.000000499 5 7 0.000000496 -0.000000685 0.000002063 6 7 0.000000148 -0.000000200 -0.000001375 7 7 -0.000000174 0.000000295 0.000002752 8 7 0.000000261 -0.000000235 0.000004001 9 7 -0.000000849 0.000001222 -0.000003395 10 6 0.000000074 0.000000009 0.000000689 11 6 0.000000208 -0.000000127 -0.000000569 12 6 0.000000520 -0.000000696 0.000001194 13 6 -0.000000112 0.000000326 0.000001051 14 6 -0.000000359 0.000000496 -0.000001290 15 6 0.000000425 -0.000000508 -0.000001007 16 6 0.000000152 -0.000000416 0.000001541 17 6 -0.000000937 0.000001113 0.000001355 18 6 0.000000460 -0.000000785 -0.000001918 19 6 0.000000055 -0.000000180 0.000001838 20 6 -0.000001033 0.000001309 0.000002083 21 6 0.000000621 -0.000000916 0.000003245 22 6 0.000001184 -0.000001459 -0.000001854 23 6 -0.000000486 0.000000742 0.000002053 24 6 0.000000304 -0.000000308 -0.000002188 25 6 -0.000000278 -0.000000033 0.000003769 26 6 0.000000630 -0.000000754 -0.000002824 27 6 -0.000000391 0.000000613 -0.000001964 28 6 0.000000279 -0.000000431 -0.000003022 29 6 -0.000000699 0.000000974 -0.000002202 30 6 -0.000000347 0.000000503 -0.000002850 31 6 -0.000000520 0.000000935 -0.000003162 32 1 0.000000518 -0.000000743 -0.000000567 33 1 0.000000521 -0.000000791 0.000000885 34 1 0.000000912 -0.000001389 0.000001105 35 1 -0.000000740 0.000001080 -0.000001311 36 1 -0.000000590 0.000000838 -0.000000895 37 1 -0.000000227 0.000000368 -0.000002082 38 1 -0.000000599 0.000000807 0.000001332 39 1 -0.000001147 0.000001607 0.000001370 40 1 0.000000457 -0.000000686 0.000002015 41 1 -0.000001457 0.000001999 0.000002300 42 1 0.000000967 -0.000001530 0.000003170 43 1 0.000001572 -0.000002092 -0.000002216 44 1 -0.000000584 0.000000707 0.000004246 45 1 0.000001065 -0.000001456 -0.000003044 46 1 -0.000000631 0.000000954 -0.000001437 47 1 0.000000601 -0.000000750 -0.000003595 48 1 -0.000001140 0.000001673 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000042 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= 3.73D-11 DEPred=-7.19D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.97010845D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 -0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 -0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 -0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 -0.00000 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0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13345 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000042 0.000004 NO Predicted change in Energy=-1.628162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632842 2.627169 2 9 0 -3.562652 -1.018483 1.751317 3 9 0 -6.953602 -0.906287 -1.480961 4 8 0 -0.769911 0.275768 -1.203436 5 7 0 -2.139017 1.986198 0.764105 6 7 0 1.556384 -1.068336 0.257609 7 7 0 -1.855431 2.696726 -0.349220 8 7 0 -3.726613 3.486176 0.631547 9 7 0 8.613782 0.927639 -1.746006 10 6 0 -1.497872 -0.216090 -0.101664 11 6 0 -0.873047 -1.582444 0.305178 12 6 0 -1.382047 0.793753 1.068233 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802271 -2.536170 -0.888731 15 6 0 0.489369 -1.405822 0.914328 16 6 0 -3.934345 -0.803627 0.467664 17 6 0 -3.417780 -0.208036 -1.772166 18 6 0 2.655985 -0.964117 1.077921 19 6 0 -5.274485 -0.974157 0.158701 20 6 0 -4.752325 -0.367972 -2.134239 21 6 0 -3.261160 2.458901 1.325349 22 6 0 2.411946 -1.233528 2.402315 23 6 0 -5.660328 -0.748643 -1.156120 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836303 3.584682 -0.383303 26 6 0 5.139641 -0.645014 1.221749 27 6 0 3.983029 -0.109332 -0.832989 28 6 0 6.342567 -0.258834 0.652474 29 6 0 5.180568 0.278008 -1.414119 30 6 0 6.367986 0.206212 -0.671359 31 6 0 7.605726 0.603647 -1.263647 32 1 0 -1.530986 -2.008819 1.069289 33 1 0 -0.331569 1.063806 1.198852 34 1 0 -1.765718 0.383491 2.000944 35 1 0 -0.133835 -2.135193 -1.652067 36 1 0 -1.794030 -2.674822 -1.327208 37 1 0 -0.424435 -3.511178 -0.570236 38 1 0 -0.985529 1.225402 -1.277899 39 1 0 -2.686383 0.083469 -2.517745 40 1 0 -5.988707 -1.269837 0.918442 41 1 0 -5.088757 -0.202520 -3.151987 42 1 0 -3.687284 2.036043 2.224054 43 1 0 3.095249 -1.209168 3.239871 44 1 0 -2.900742 4.328116 -1.165724 45 1 0 5.137260 -1.017368 2.241153 46 1 0 3.057592 -0.056016 -1.396310 47 1 0 7.264185 -0.319568 1.222257 48 1 0 5.204238 0.637767 -2.437825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545624 4.266738 6.301770 0.000000 5 N 4.998364 3.468348 6.048721 2.944696 0.000000 6 N 2.562171 5.332746 8.687275 3.058254 4.821069 7 N 5.869783 4.596699 6.344596 2.787306 1.350838 8 N 7.094603 4.644644 5.845501 4.734550 2.188142 9 N 9.345220 12.817340 15.677276 9.421944 11.092515 10 C 3.815780 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593753 2.916478 6.358518 2.409045 1.444791 13 C 4.998402 2.372113 4.137916 2.423565 2.826792 14 C 3.952735 4.110102 6.391098 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233278 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944616 4.298682 5.638695 19 C 6.554759 2.338538 2.347879 4.869180 4.354467 20 C 7.394411 4.115340 2.358427 4.140098 4.557619 21 C 5.884040 3.516326 5.730096 4.167391 1.340765 22 C 1.712524 6.013807 10.143984 5.040201 5.810477 23 C 7.505984 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623850 11.078868 5.079829 6.603921 25 C 7.016580 5.125750 6.190785 3.986415 2.087559 26 C 4.702747 8.726387 12.394331 6.453850 7.753166 27 C 4.966849 8.027608 10.984758 4.782883 6.664938 28 C 6.077122 9.994894 13.481797 7.370044 8.774389 29 C 6.285554 9.388545 12.192010 5.954208 7.825528 30 C 6.759501 10.294989 13.392454 7.158039 8.808972 31 C 8.184046 11.681353 14.639029 8.382269 10.049042 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241546 3.883432 7.410397 2.565957 2.075255 34 H 3.293401 2.292775 6.379759 3.357273 2.058590 35 H 4.400740 4.958514 6.931718 2.533495 5.181169 36 H 4.822393 3.917755 5.456422 3.125719 5.120324 37 H 3.893441 4.631582 7.088364 3.855030 5.911125 38 H 5.145148 4.566480 6.340602 0.976647 2.465588 39 H 6.427002 4.495224 4.501521 2.331792 3.832822 40 H 6.972941 2.577324 2.611575 5.841840 5.044373 41 H 8.347118 5.199729 2.601012 4.762146 5.369099 42 H 5.780852 3.093403 5.749198 4.832941 2.128631 43 H 2.449393 6.824940 11.106638 6.073506 6.613420 44 H 7.958255 6.126448 6.627520 4.578578 3.128744 45 H 4.435289 8.713691 12.651301 6.959315 8.009200 46 H 4.893370 7.393344 10.047593 3.846695 5.986883 47 H 6.780742 10.862264 14.484374 8.413389 9.692608 48 H 7.109458 9.856492 12.292794 6.111074 8.123670 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709113 12.825140 0.000000 10 C 3.191218 2.945103 4.383111 10.308129 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556550 12 C 3.571955 2.419622 3.596780 10.385301 1.549793 13 C 4.631440 3.311420 4.125876 11.733490 1.531781 14 C 3.005310 5.365018 6.865252 10.069506 2.546783 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297955 12.858970 2.570163 17 C 5.440810 3.592124 4.418192 12.085071 2.544934 18 C 1.375826 5.982589 7.793710 6.859202 4.382407 19 C 6.832234 5.042153 4.744899 14.146685 3.860733 20 C 6.783159 4.579374 4.853464 13.434365 3.840038 21 C 6.065493 2.199277 1.324123 12.360916 3.507297 22 C 2.314959 6.420931 7.943119 7.768010 4.753080 23 C 7.360826 5.196046 4.986852 14.384300 4.326838 24 C 2.448989 6.709360 8.678380 5.391739 5.484814 25 C 6.430944 1.323532 1.353616 11.833059 4.039380 26 C 3.734769 7.909880 9.799262 4.832232 6.781738 27 C 2.828020 6.495814 8.631982 4.832472 5.530506 28 C 4.870191 8.771881 10.743088 3.509821 7.876740 29 C 4.212129 7.515949 9.685813 3.509862 6.824091 30 C 5.063493 8.598314 10.693767 2.592089 7.897759 31 C 6.457886 9.732967 11.845786 1.163537 9.213993 32 H 3.327940 4.925402 5.933580 10.930004 2.141519 33 H 2.999388 2.717556 4.209043 9.418601 2.165580 34 H 4.022857 3.298845 3.917526 11.048518 2.202771 35 H 2.764396 5.292329 7.051435 9.268795 2.819096 36 H 4.039519 5.460198 6.747555 11.021600 2.763156 37 H 3.252145 6.374533 7.830174 10.137796 3.497060 38 H 3.752378 1.945242 4.033687 9.615329 1.929747 39 H 5.199069 3.496012 4.751688 11.357902 2.709196 40 H 7.576655 5.867245 5.274376 15.005362 4.724257 41 H 7.518835 5.168707 5.456835 13.820767 4.711593 42 H 6.403134 3.227062 2.154185 12.973287 3.908273 43 H 3.358843 7.255813 8.682593 7.738160 5.766179 44 H 7.142376 2.102566 2.149676 12.020160 4.873405 45 H 4.093864 8.330801 10.071792 5.636195 7.082077 46 H 2.452319 5.728156 7.917371 5.653416 4.738563 47 H 5.836967 9.733188 11.646041 3.491064 8.862116 48 H 4.845925 7.644639 9.863802 3.491078 7.148776 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905667 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404079 5.861205 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402089 5.991580 5.401064 22 C 3.912915 4.503780 6.154463 4.781114 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522071 24 C 4.924542 5.527721 6.982607 5.318043 3.578032 25 C 5.570240 3.465703 4.006489 6.469743 6.135883 26 C 6.153966 6.680273 8.288283 6.583079 4.722115 27 C 5.200669 5.763180 6.971310 5.365794 4.115782 28 C 7.344225 7.807078 9.382638 7.655736 5.970266 29 C 6.562280 7.035338 8.236749 6.632495 5.501300 30 C 7.522331 7.964571 9.362867 7.679876 6.298507 31 C 8.895493 9.287297 10.656639 8.982953 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614702 4.907394 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623912 5.704604 3.426535 5.379796 7.007020 42 H 4.969454 2.862398 3.711564 6.238419 5.568325 43 H 4.949660 5.364130 7.153280 5.830691 3.498204 44 H 6.419487 4.448450 4.798544 7.183225 6.978360 45 H 6.339645 6.867115 8.570011 6.883384 4.849150 46 H 4.546973 5.148444 6.111416 4.615988 3.709015 47 H 8.285555 8.718976 10.374760 8.627706 6.868253 48 H 7.027574 7.462970 8.476420 6.967907 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090438 6.840386 4.147341 4.709940 22 C 6.648541 7.243179 1.373374 8.011385 8.523866 23 C 2.370383 2.387632 8.613851 1.388699 1.387838 24 C 7.880916 7.709734 1.467738 9.232384 9.085561 25 C 4.602945 4.080658 7.279559 5.198223 4.728678 26 C 9.106648 9.076560 2.508199 10.473415 10.449421 27 C 8.053481 7.460816 2.478564 9.350558 8.835527 28 C 10.293001 10.057129 3.777475 11.649523 11.440031 29 C 9.369775 8.619514 3.758545 10.646587 9.979891 30 C 10.414181 9.856196 4.267153 11.731555 11.230806 31 C 11.753770 11.065040 5.695679 13.054209 12.426721 32 H 2.755099 3.857030 4.315346 3.989169 4.830319 33 H 4.123340 4.468695 3.612835 5.446799 5.718616 34 H 2.909147 4.161199 4.713754 4.189094 5.155992 35 H 4.550847 3.809548 4.075212 5.572537 4.968502 36 H 3.362125 2.986568 5.339831 4.148946 3.837234 37 H 4.552751 4.616871 4.323532 5.521848 5.572834 38 H 3.982394 2.866163 4.858447 5.029615 4.178625 39 H 3.355148 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348084 4.591111 7.109968 3.980728 5.090022 43 H 7.567350 8.279030 2.219691 8.921955 9.548459 44 H 5.483709 4.605623 7.994929 5.958427 5.140002 45 H 9.245808 9.484222 2.740925 10.618046 10.833728 46 H 7.274648 6.488052 2.666038 8.525523 7.850901 47 H 11.234357 11.094295 4.655296 12.600709 12.476574 48 H 9.697071 8.688940 4.628185 10.915305 10.011834 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711903 8.835110 0.000000 24 C 7.860286 2.536344 9.745381 0.000000 25 C 2.089828 7.649767 5.229729 8.000314 0.000000 26 C 8.956478 3.029918 11.059129 1.403617 9.169635 27 C 7.983265 3.768197 9.669925 1.403621 7.768606 28 C 10.003521 4.411547 12.148268 2.425143 10.004854 29 C 9.139133 4.951280 10.892456 2.426007 8.733092 30 C 10.088702 5.212539 12.075888 2.799650 9.808973 31 C 11.324049 6.617389 13.335233 4.228202 10.894840 32 H 4.797874 4.233764 4.857154 5.688929 5.924621 33 H 3.247276 3.775307 6.101355 4.631368 3.889952 34 H 2.645771 4.497636 5.139724 5.981842 4.132603 35 H 6.304829 4.871551 5.719319 4.864154 6.452137 36 H 5.961849 5.803180 4.322927 6.375290 6.415503 37 H 6.876198 4.697745 5.948902 5.370398 7.496885 38 H 3.671093 5.579709 5.075965 5.536578 3.129196 39 H 4.554385 7.206555 3.375023 7.310002 4.103269 40 H 4.637734 8.530778 2.164090 9.965467 5.932837 41 H 5.519947 9.390090 2.146725 9.746127 5.204043 42 H 1.080769 6.922607 4.803431 8.247866 3.149725 43 H 7.584462 1.081201 9.808004 2.945850 8.443441 44 H 3.135173 8.478646 5.778311 8.578891 1.081216 45 H 9.135459 2.738619 11.322614 2.164558 9.573105 46 H 7.325221 4.029013 8.748688 2.148149 7.001347 47 H 10.886386 5.076620 13.148528 3.409852 10.947184 48 H 9.441450 5.892842 11.027406 3.411071 8.806570 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810322 6.134417 8.076449 7.512779 8.386297 33 H 5.731905 4.911251 6.825833 6.150508 7.008365 34 H 7.024881 6.428230 8.244710 7.741103 8.563280 35 H 6.187811 4.660855 7.125687 5.841492 6.979802 36 H 7.661142 6.340378 8.715524 7.574415 8.680380 37 H 6.510380 5.573808 7.606910 6.818073 7.743784 38 H 6.874912 5.163916 7.722065 6.239941 7.448545 39 H 8.704089 6.881616 9.575459 7.946368 9.241526 40 H 11.150002 10.190672 12.375508 11.514746 12.545678 41 H 11.133081 9.363959 12.047915 10.426414 11.729344 42 H 9.279402 8.531228 10.408374 9.745039 10.622624 43 H 2.927563 4.311146 4.259440 5.312238 5.292619 44 H 9.750888 8.196826 10.477820 9.042823 10.155973 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323239 3.300971 0.000000 34 H 9.926227 2.578028 1.778472 0.000000 35 H 8.219058 3.061663 4.289572 4.727716 0.000000 36 H 9.955291 2.501189 4.743112 4.520030 1.775664 37 H 9.049646 2.483864 4.905993 4.855765 1.774300 38 H 8.613736 4.033237 2.566725 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621276 3.491040 40 H 13.895326 4.521076 6.125988 4.662504 6.452588 41 H 12.859457 5.808581 6.569948 6.159439 5.525960 42 H 11.905793 4.726945 3.641031 2.544233 6.711969 43 H 6.626641 5.172323 4.590779 5.263127 5.934270 44 H 11.147517 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842642 5.943548 7.047781 6.647641 46 H 4.597639 5.563063 4.413080 5.915980 3.817537 47 H 2.673705 8.957232 7.720735 9.090643 8.141801 48 H 2.673388 8.041611 6.637175 8.267261 6.066444 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394605 0.000000 40 H 4.961073 6.180688 6.006823 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501090 4.303193 42 H 6.195815 7.016117 4.496699 5.224845 4.234385 43 H 6.849189 5.674887 6.556686 8.261254 9.376085 44 H 7.091687 8.242647 3.647939 4.459926 6.724310 45 H 7.970140 6.712336 7.409608 9.223251 11.207161 46 H 5.513724 4.974440 4.242980 5.854086 9.416314 47 H 9.700425 8.515531 8.757596 10.637850 13.290390 48 H 7.821922 7.237651 6.324868 7.910471 11.839996 41 42 43 44 45 41 H 0.000000 42 H 5.989750 0.000000 43 H 10.432983 7.587229 0.000000 44 H 5.409187 4.166874 9.274842 0.000000 45 H 11.589709 9.337890 2.281235 10.236722 0.000000 46 H 8.334678 7.935811 4.777589 7.401049 4.298879 47 H 13.105070 11.246651 4.716161 11.429311 2.459447 48 H 10.351901 10.136442 6.332079 8.995978 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628036 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701430696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158845487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2532 2066. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 -0.000001564 -0.000001231 2 9 0.000000865 -0.000001198 0.000001044 3 9 -0.000000713 0.000000893 0.000002662 4 8 -0.000000513 0.000000747 0.000000676 5 7 0.000000178 -0.000000333 0.000002613 6 7 0.000000100 -0.000000125 -0.000001423 7 7 -0.000000237 0.000000114 0.000002638 8 7 0.000000219 -0.000000725 0.000004211 9 7 -0.000000841 0.000001219 -0.000003377 10 6 -0.000000183 0.000000088 0.000000461 11 6 0.000000139 -0.000000350 -0.000000658 12 6 0.000000485 -0.000000811 0.000001217 13 6 -0.000000307 0.000000179 0.000001286 14 6 -0.000000400 0.000000662 -0.000001230 15 6 0.000000499 -0.000000744 -0.000001310 16 6 0.000000340 -0.000000293 0.000001064 17 6 -0.000000687 0.000001116 0.000001644 18 6 0.000000651 -0.000000579 -0.000001792 19 6 0.000000108 -0.000000177 0.000001860 20 6 -0.000000930 0.000001372 0.000001938 21 6 0.000000581 -0.000000964 0.000003105 22 6 0.000001097 -0.000001697 -0.000001990 23 6 -0.000000578 0.000000600 0.000002367 24 6 0.000000181 -0.000000276 -0.000002214 25 6 -0.000000018 0.000000425 0.000003548 26 6 0.000000466 -0.000000769 -0.000002805 27 6 -0.000000380 0.000000497 -0.000001767 28 6 0.000000369 -0.000000334 -0.000003135 29 6 -0.000000702 0.000000982 -0.000002307 30 6 -0.000000366 0.000000458 -0.000002724 31 6 -0.000000417 0.000000938 -0.000003240 32 1 0.000000537 -0.000000727 -0.000000579 33 1 0.000000605 -0.000000838 0.000000876 34 1 0.000000990 -0.000001300 0.000001115 35 1 -0.000000750 0.000001055 -0.000001314 36 1 -0.000000574 0.000000838 -0.000000887 37 1 -0.000000205 0.000000337 -0.000002088 38 1 -0.000000610 0.000000809 0.000001256 39 1 -0.000001207 0.000001622 0.000001309 40 1 0.000000458 -0.000000683 0.000001984 41 1 -0.000001471 0.000002010 0.000002261 42 1 0.000001103 -0.000001516 0.000003018 43 1 0.000001499 -0.000002140 -0.000002221 44 1 -0.000000604 0.000000753 0.000004230 45 1 0.000001096 -0.000001401 -0.000003070 46 1 -0.000000654 0.000000924 -0.000001454 47 1 0.000000597 -0.000000721 -0.000003590 48 1 -0.000001117 0.000001626 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001465 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 0.000000053 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= -5.46D-12 DEPred=-1.63D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.88822249D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.775630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632788 2.627174 2 9 0 -3.562662 -1.018509 1.751301 3 9 0 -6.953585 -0.906303 -1.481005 4 8 0 -0.769907 0.275811 -1.203406 5 7 0 -2.139051 1.986198 0.764146 6 7 0 1.556393 -1.068326 0.257607 7 7 0 -1.855460 2.696749 -0.349162 8 7 0 -3.726677 3.486143 0.631584 9 7 0 8.613811 0.927541 -1.746045 10 6 0 -1.497874 -0.216071 -0.101650 11 6 0 -0.873039 -1.582426 0.305176 12 6 0 -1.382069 0.793757 1.068263 13 6 0 -2.971753 -0.418644 -0.466335 14 6 0 -0.802257 -2.536136 -0.888744 15 6 0 0.489376 -1.405799 0.914327 16 6 0 -3.934346 -0.803640 0.467648 17 6 0 -3.417767 -0.208010 -1.772169 18 6 0 2.655993 -0.964096 1.077921 19 6 0 -5.274481 -0.974181 0.158671 20 6 0 -4.752307 -0.367955 -2.134255 21 6 0 -3.261216 2.458866 1.325378 22 6 0 2.411948 -1.233484 2.402318 23 6 0 -5.660315 -0.748651 -1.156150 24 6 0 3.943145 -0.572106 0.491543 25 6 0 -2.836349 3.584686 -0.383248 26 6 0 5.139643 -0.644949 1.221766 27 6 0 3.983054 -0.109417 -0.833025 28 6 0 6.342573 -0.258794 0.652482 29 6 0 5.180597 0.277897 -1.414164 30 6 0 6.368006 0.206164 -0.671382 31 6 0 7.605751 0.603572 -1.263680 32 1 0 -1.530975 -2.008814 1.069282 33 1 0 -0.331595 1.063820 1.198892 34 1 0 -1.765740 0.383478 2.000967 35 1 0 -0.133828 -2.135143 -1.652078 36 1 0 -1.794016 -2.674794 -1.327218 37 1 0 -0.424409 -3.511144 -0.570262 38 1 0 -0.985535 1.225443 -1.277860 39 1 0 -2.686368 0.083514 -2.517737 40 1 0 -5.988707 -1.269879 0.918402 41 1 0 -5.088732 -0.202491 -3.152004 42 1 0 -3.687347 2.035983 2.224067 43 1 0 3.095248 -1.209118 3.239876 44 1 0 -2.900790 4.328132 -1.165657 45 1 0 5.137253 -1.017231 2.241196 46 1 0 3.057625 -0.056148 -1.396362 47 1 0 7.264182 -0.319478 1.222283 48 1 0 5.204278 0.637588 -2.437893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545598 4.266736 6.301771 0.000000 5 N 4.998331 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332760 8.687275 3.058258 4.821100 7 N 5.869746 4.596698 6.344598 2.787310 1.350838 8 N 7.094572 4.644627 5.845473 4.734544 2.188142 9 N 9.345223 12.817372 15.677278 9.421963 11.092604 10 C 3.815763 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593721 2.916477 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952751 4.110093 6.391084 2.829683 4.997056 15 C 1.749179 4.155662 7.834844 2.983019 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255243 9.944618 4.298676 5.638717 19 C 6.554761 2.338538 2.347879 4.869180 4.354465 20 C 7.394406 4.115340 2.358427 4.140099 4.557617 21 C 5.884011 3.516308 5.730073 4.167385 1.340765 22 C 1.712524 6.013818 10.143986 5.040181 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623871 11.078870 5.079830 6.603964 25 C 7.016545 5.125743 6.190774 3.986414 2.087559 26 C 4.702747 8.726401 12.394331 6.453840 7.753176 27 C 4.966852 8.027641 10.984761 4.782910 6.665038 28 C 6.077124 9.994911 13.481797 7.370041 8.774417 29 C 6.285556 9.388579 12.192013 5.954236 7.825636 30 C 6.759504 10.295017 13.392455 7.158052 8.809045 31 C 8.184049 11.681383 14.639031 8.382286 10.049124 32 H 2.797427 2.360848 6.092962 3.311170 4.052527 33 H 3.241507 3.883432 7.410397 2.565953 2.075255 34 H 3.293374 2.292778 6.379765 3.357273 2.058591 35 H 4.400756 4.958504 6.931695 2.533496 5.181169 36 H 4.822405 3.917738 5.456406 3.125731 5.120322 37 H 3.893468 4.631578 7.088356 3.855031 5.911126 38 H 5.145117 4.566479 6.340602 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331794 3.832822 40 H 6.972947 2.577325 2.611576 5.841840 5.044371 41 H 8.347112 5.199728 2.601012 4.762147 5.369097 42 H 5.780828 3.093377 5.749167 4.832932 2.128630 43 H 2.449391 6.824951 11.106640 6.073483 6.613408 44 H 7.958220 6.126442 6.627511 4.578580 3.128744 45 H 4.435290 8.713697 12.651302 6.959295 8.009173 46 H 4.893373 7.393384 10.047599 3.846743 5.987021 47 H 6.780743 10.862277 14.484372 8.413379 9.692617 48 H 7.109461 9.856533 12.292798 6.111116 8.123810 6 7 8 9 10 6 N 0.000000 7 N 5.117099 0.000000 8 N 6.985262 2.255318 0.000000 9 N 7.602977 10.709202 12.825257 0.000000 10 C 3.191231 2.945106 4.383102 10.308155 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571985 2.419622 3.596779 10.385367 1.549793 13 C 4.631446 3.311422 4.125858 11.733507 1.531781 14 C 3.005299 5.365023 6.865237 10.069477 2.546783 15 C 1.297573 4.891376 6.464220 8.861631 2.529194 16 C 5.501126 4.152308 4.297934 12.858991 2.570162 17 C 5.440810 3.592127 4.418169 12.085075 2.544934 18 C 1.375826 5.982604 7.793736 6.859203 4.382412 19 C 6.832239 5.042154 4.744874 14.146701 3.860733 20 C 6.783158 4.579377 4.853438 13.434364 3.840038 21 C 6.065524 2.199277 1.324123 12.361022 3.507288 22 C 2.314959 6.420915 7.943117 7.768014 4.753072 23 C 7.360827 5.196049 4.986825 14.384306 4.326838 24 C 2.448988 6.709398 8.678431 5.391740 5.484827 25 C 6.430972 1.323532 1.353617 11.833165 4.039377 26 C 3.734773 7.909882 9.799279 4.832232 6.781740 27 C 2.828015 6.495917 8.632096 4.832473 5.530539 28 C 4.870194 8.771902 10.743127 3.509821 7.876747 29 C 4.212124 7.516061 9.685942 3.509863 6.824125 30 C 5.063493 8.598385 10.693858 2.592089 7.897781 31 C 6.457886 9.733049 11.845893 1.163537 9.214017 32 H 3.327939 4.925403 5.933569 10.930002 2.141519 33 H 2.999427 2.717553 4.209046 9.418679 2.165580 34 H 4.022885 3.298845 3.917527 11.048582 2.202773 35 H 2.764389 5.292333 7.051421 9.268768 2.819093 36 H 4.039512 5.460206 6.747536 11.021574 2.763157 37 H 3.252123 6.374537 7.830162 10.137742 3.497060 38 H 3.752391 1.945248 4.033684 9.615372 1.929747 39 H 5.199067 3.496016 4.751669 11.357902 2.709197 40 H 7.576662 5.867247 5.274352 15.005381 4.724256 41 H 7.518830 5.168710 5.456808 13.820759 4.711592 42 H 6.403164 3.227062 2.154185 12.973393 3.908260 43 H 3.358842 7.255791 8.682588 7.738169 5.766169 44 H 7.142403 2.102567 2.149676 12.020271 4.873403 45 H 4.093872 8.330764 10.071766 5.636194 7.082068 46 H 2.452308 5.728305 7.917522 5.653417 4.738610 47 H 5.836971 9.733188 11.646058 3.491064 8.862117 48 H 4.845919 7.644792 9.863971 3.491080 7.148819 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892066 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827704 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890575 18 C 3.665179 4.404099 5.861209 4.277684 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803773 2.523864 3.402071 5.991566 5.401068 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183371 6.522071 24 C 4.924541 5.527757 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153970 6.680282 8.288284 6.583086 4.722118 27 C 5.200663 5.763260 6.971329 5.365751 4.115779 28 C 7.344228 7.807102 9.382642 7.655734 5.970268 29 C 6.562275 7.035421 8.236770 6.632451 5.501297 30 C 7.522330 7.964627 9.362880 7.679852 6.298507 31 C 8.895492 9.287359 10.656655 8.982925 7.708702 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861022 4.219345 3.076986 35 H 2.163972 4.187698 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728871 39 H 3.745979 3.881370 2.131164 3.614700 4.907389 40 H 5.161762 5.049966 3.426967 5.636350 6.479509 41 H 5.623911 5.704604 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711540 6.238398 5.568329 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798538 7.183223 6.978360 45 H 6.339655 6.867096 8.570006 6.883413 4.849157 46 H 4.546963 5.148553 6.111445 4.615919 3.709009 47 H 8.285560 8.718984 10.374760 8.627715 6.868256 48 H 7.027565 7.463075 8.476448 6.967845 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620479 6.751684 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090419 6.840414 4.147319 4.709918 22 C 6.648546 7.243171 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880929 7.709733 1.467738 9.232394 9.085559 25 C 4.602936 4.080648 7.279577 5.198214 4.728667 26 C 9.106654 9.076554 2.508199 10.473421 10.449415 27 C 8.053503 7.460823 2.478564 9.350574 8.835530 28 C 10.293011 10.057125 3.777476 11.649531 11.440026 29 C 9.369799 8.619521 3.758545 10.646604 9.979892 30 C 10.414199 9.856197 4.267154 11.731568 11.230805 31 C 11.753790 11.065043 5.695681 13.054224 12.426720 32 H 2.755104 3.857036 4.315346 3.989174 4.830326 33 H 4.123341 4.468693 3.612860 5.446800 5.718614 34 H 2.909152 4.161202 4.713776 4.189100 5.155996 35 H 4.550832 3.809531 4.075211 5.572518 4.968480 36 H 3.362109 2.986566 5.339828 4.148926 3.837226 37 H 4.552745 4.616868 4.323521 5.521841 5.572828 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651577 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591087 7.109999 3.980696 5.089994 43 H 7.567354 8.279021 2.219692 8.921961 9.548453 44 H 5.483703 4.605616 7.994945 5.958420 5.139993 45 H 9.245809 9.484213 2.740927 10.618049 10.833722 46 H 7.274677 6.488066 2.666037 8.525544 7.850907 47 H 11.234363 11.094288 4.655296 12.600714 12.476567 48 H 9.697100 8.688953 4.628184 10.915326 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860336 2.536345 9.745383 0.000000 25 C 2.089828 7.649756 5.229720 8.000357 0.000000 26 C 8.956497 3.029917 11.059129 1.403617 9.169642 27 C 7.983372 3.768201 9.669933 1.403621 7.768717 28 C 10.003561 4.411548 12.148268 2.425144 10.004883 29 C 9.139252 4.951285 10.892463 2.426007 8.733216 30 C 10.088787 5.212543 12.075892 2.799651 9.809056 31 C 11.324147 6.617394 13.335238 4.228204 10.894937 32 H 4.797862 4.233765 4.857160 5.688928 5.924617 33 H 3.247281 3.775298 6.101355 4.631414 3.889952 34 H 2.645771 4.497636 5.139729 5.981878 4.132604 35 H 6.304817 4.871559 5.719297 4.864145 6.452131 36 H 5.961830 5.803184 4.322911 6.375281 6.415499 37 H 6.876187 4.697753 5.948894 5.370372 7.496881 38 H 3.671091 5.579689 5.075966 5.536592 3.129197 39 H 4.554370 7.206543 3.375023 7.309996 4.103261 40 H 4.637712 8.530788 2.164090 9.965479 5.932828 41 H 5.519926 9.390082 2.146725 9.746119 5.204032 42 H 1.080769 6.922615 4.803401 8.247919 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443425 44 H 3.135173 8.478632 5.778303 8.578933 1.081216 45 H 9.135439 2.738615 11.322613 2.164559 9.573070 46 H 7.325361 4.029018 8.748699 2.148149 7.001500 47 H 10.886406 5.076619 13.148527 3.409852 10.947190 48 H 9.441602 5.892848 11.027416 3.411071 8.806738 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134411 8.076451 7.512773 8.386295 33 H 5.731916 4.911351 6.825862 6.150610 7.008434 34 H 7.024893 6.428303 8.244735 7.741180 8.563335 35 H 6.187823 4.660809 7.125690 5.841446 6.979780 36 H 7.661150 6.340341 8.715524 7.574376 8.680359 37 H 6.510385 5.573735 7.606900 6.817998 7.743739 38 H 6.874903 5.163972 7.722068 6.240000 7.448577 39 H 8.704079 6.881619 9.575450 7.946370 9.241523 40 H 11.150011 10.190691 12.375519 11.514766 12.545695 41 H 11.133071 9.363954 12.047905 10.426408 11.729336 42 H 9.279426 8.531331 10.408418 9.745154 10.622710 43 H 2.927560 4.311155 4.259442 5.312248 5.292627 44 H 9.750891 8.196938 10.477847 9.042952 10.156057 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323313 3.300968 0.000000 34 H 9.926288 2.578024 1.778471 0.000000 35 H 8.219033 3.061663 4.289581 4.727719 0.000000 36 H 9.955267 2.501187 4.743116 4.520027 1.775663 37 H 9.049595 2.483866 4.905998 4.855766 1.774300 38 H 8.613775 4.033237 2.566722 3.473950 3.486973 39 H 10.381273 4.310392 4.507692 4.621279 3.491026 40 H 13.895344 4.521079 6.125989 4.662509 6.452569 41 H 12.859448 5.808588 6.569946 6.159443 5.525938 42 H 11.905891 4.726928 3.641038 2.544233 6.711951 43 H 6.626650 5.172324 4.590764 5.263123 5.934279 44 H 11.147617 6.857712 4.779915 5.184220 7.047454 45 H 4.583081 6.842652 5.943523 7.047766 6.647676 46 H 4.597639 5.563053 4.413217 5.916076 3.817458 47 H 2.673705 8.957235 7.720745 9.090654 8.141815 48 H 2.673388 8.041602 6.637301 8.267357 6.066377 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821909 0.000000 39 H 3.133989 4.672331 2.394605 0.000000 40 H 4.961051 6.180680 6.006824 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195785 7.016100 4.496695 5.224826 4.234353 43 H 6.849194 5.674897 6.556662 8.261240 9.376096 44 H 7.091687 8.242645 3.647941 4.459919 6.724303 45 H 7.970168 6.712375 7.409579 9.223238 11.207167 46 H 5.513665 4.974333 4.243072 5.854096 9.416336 47 H 9.700435 8.515538 8.757587 10.637839 13.290398 48 H 7.821867 7.237550 6.324953 7.910479 11.840019 41 42 43 44 45 41 H 0.000000 42 H 5.989723 0.000000 43 H 10.432974 7.587235 0.000000 44 H 5.409178 4.166875 9.274822 0.000000 45 H 11.589701 9.337878 2.281220 10.236683 0.000000 46 H 8.334676 7.935941 4.777600 7.401206 4.298879 47 H 13.105059 11.246678 4.716159 11.429313 2.459445 48 H 10.351896 10.136586 6.332092 8.996157 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697412072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154826162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2955 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1444 408. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001217 -0.000001928 -0.000001594 2 9 0.000000793 -0.000001205 0.000000956 3 9 -0.000000673 0.000000864 0.000002711 4 8 -0.000000615 0.000000791 0.000000439 5 7 0.000000453 -0.000000818 0.000002156 6 7 0.000000279 -0.000000200 -0.000001398 7 7 -0.000000047 0.000000222 0.000002669 8 7 0.000000385 -0.000000268 0.000003896 9 7 -0.000000799 0.000001244 -0.000003424 10 6 0.000000100 -0.000000057 0.000000730 11 6 0.000000151 -0.000000054 -0.000000548 12 6 0.000000513 -0.000000612 0.000001151 13 6 -0.000000151 0.000000339 0.000000994 14 6 -0.000000360 0.000000417 -0.000001315 15 6 0.000000396 -0.000000473 -0.000000874 16 6 0.000000152 -0.000000446 0.000001642 17 6 -0.000000909 0.000001106 0.000001401 18 6 0.000000320 -0.000000827 -0.000001907 19 6 0.000000161 -0.000000177 0.000001920 20 6 -0.000001049 0.000001305 0.000002063 21 6 0.000000685 -0.000000835 0.000003191 22 6 0.000001228 -0.000001430 -0.000001848 23 6 -0.000000464 0.000000782 0.000001999 24 6 0.000000338 -0.000000317 -0.000002170 25 6 -0.000000568 0.000000084 0.000003972 26 6 0.000000734 -0.000000752 -0.000002825 27 6 -0.000000376 0.000000679 -0.000002083 28 6 0.000000257 -0.000000433 -0.000003062 29 6 -0.000000615 0.000000960 -0.000002126 30 6 -0.000000271 0.000000530 -0.000002930 31 6 -0.000000767 0.000000869 -0.000003037 32 1 0.000000543 -0.000000742 -0.000000580 33 1 0.000000525 -0.000000763 0.000000898 34 1 0.000000890 -0.000001410 0.000001095 35 1 -0.000000722 0.000001098 -0.000001321 36 1 -0.000000587 0.000000842 -0.000000894 37 1 -0.000000232 0.000000380 -0.000002077 38 1 -0.000000593 0.000000831 0.000001335 39 1 -0.000001130 0.000001605 0.000001375 40 1 0.000000441 -0.000000689 0.000002012 41 1 -0.000001469 0.000001998 0.000002290 42 1 0.000000962 -0.000001506 0.000003153 43 1 0.000001585 -0.000002080 -0.000002228 44 1 -0.000000543 0.000000666 0.000004248 45 1 0.000001043 -0.000001459 -0.000003023 46 1 -0.000000626 0.000000948 -0.000001430 47 1 0.000000575 -0.000000746 -0.000003593 48 1 -0.000001158 0.000001666 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000054 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= 2.50D-11 DEPred=-2.78D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.96690407D-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= 1.94037788D-03 Quartic linear search produced a step of -0.75571. Iteration 1 RMS(Cart)= 0.00004290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 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0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 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-3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00001 -0.00000 0.00001 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 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 0.000043 0.000004 NO Predicted change in Energy=-2.412593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632824 2.627171 2 9 0 -3.562654 -1.018491 1.751313 3 9 0 -6.953599 -0.906292 -1.480971 4 8 0 -0.769911 0.275778 -1.203430 5 7 0 -2.139025 1.986198 0.764114 6 7 0 1.556386 -1.068334 0.257609 7 7 0 -1.855438 2.696731 -0.349207 8 7 0 -3.726627 3.486169 0.631558 9 7 0 8.613790 0.927612 -1.746016 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873045 -1.582440 0.305177 12 6 0 -1.382053 0.793754 1.068239 13 6 0 -2.971756 -0.418653 -0.466334 14 6 0 -0.802267 -2.536163 -0.888735 15 6 0 0.489370 -1.405816 0.914328 16 6 0 -3.934345 -0.803631 0.467660 17 6 0 -3.417778 -0.208029 -1.772167 18 6 0 2.655986 -0.964109 1.077921 19 6 0 -5.274483 -0.974165 0.158694 20 6 0 -4.752321 -0.367968 -2.134242 21 6 0 -3.261173 2.458893 1.325357 22 6 0 2.411945 -1.233512 2.402316 23 6 0 -5.660325 -0.748646 -1.156127 24 6 0 3.943136 -0.572106 0.491547 25 6 0 -2.836313 3.584684 -0.383288 26 6 0 5.139642 -0.645000 1.221753 27 6 0 3.983034 -0.109349 -0.832997 28 6 0 6.342569 -0.258827 0.652476 29 6 0 5.180575 0.277983 -1.414129 30 6 0 6.367991 0.206200 -0.671364 31 6 0 7.605733 0.603627 -1.263655 32 1 0 -1.530984 -2.008818 1.069287 33 1 0 -0.331575 1.063808 1.198861 34 1 0 -1.765724 0.383487 2.000948 35 1 0 -0.133831 -2.135183 -1.652069 36 1 0 -1.794026 -2.674815 -1.327212 37 1 0 -0.424429 -3.511171 -0.570242 38 1 0 -0.985531 1.225411 -1.277891 39 1 0 -2.686381 0.083480 -2.517743 40 1 0 -5.988706 -1.269849 0.918433 41 1 0 -5.088752 -0.202513 -3.151990 42 1 0 -3.687298 2.036028 2.224058 43 1 0 3.095247 -1.209148 3.239873 44 1 0 -2.900753 4.328121 -1.165706 45 1 0 5.137258 -1.017339 2.241162 46 1 0 3.057599 -0.056042 -1.396321 47 1 0 7.264185 -0.319552 1.222262 48 1 0 5.204248 0.637727 -2.437840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545617 4.266737 6.301770 0.000000 5 N 4.998352 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687275 3.058255 4.821076 7 N 5.869770 4.596700 6.344596 2.787308 1.350838 8 N 7.094591 4.644643 5.845497 4.734550 2.188142 9 N 9.345221 12.817348 15.677278 9.421950 11.092538 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593741 2.916478 6.358517 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826792 14 C 3.952740 4.110099 6.391095 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983026 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233275 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255230 9.944616 4.298680 5.638699 19 C 6.554757 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557618 21 C 5.884028 3.516323 5.730092 4.167390 1.340764 22 C 1.712524 6.013807 10.143984 5.040195 5.810471 23 C 7.505982 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623854 11.078869 5.079829 6.603930 25 C 7.016568 5.125751 6.190784 3.986416 2.087559 26 C 4.702747 8.726390 12.394331 6.453848 7.753169 27 C 4.966850 8.027615 10.984759 4.782889 6.664960 28 C 6.077123 9.994897 13.481798 7.370044 8.774397 29 C 6.285554 9.388552 12.192011 5.954215 7.825553 30 C 6.759502 10.294995 13.392455 7.158043 8.808990 31 C 8.184047 11.681360 14.639031 8.382274 10.049063 32 H 2.797424 2.360845 6.092957 3.311170 4.052529 33 H 3.241532 3.883432 7.410397 2.565957 2.075255 34 H 3.293391 2.292776 6.379760 3.357273 2.058590 35 H 4.400745 4.958511 6.931715 2.533497 5.181170 36 H 4.822398 3.917750 5.456419 3.125721 5.120323 37 H 3.893451 4.631579 7.088362 3.855031 5.911126 38 H 5.145138 4.566480 6.340602 0.976647 2.465590 39 H 6.426999 4.495224 4.501521 2.331792 3.832822 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347116 5.199728 2.601012 4.762146 5.369098 42 H 5.780841 3.093399 5.749192 4.832939 2.128630 43 H 2.449393 6.824940 11.106637 6.073499 6.613412 44 H 7.958243 6.126449 6.627520 4.578581 3.128744 45 H 4.435290 8.713692 12.651301 6.959311 8.009195 46 H 4.893370 7.393352 10.047595 3.846705 5.986913 47 H 6.780743 10.862267 14.484374 8.413387 9.692613 48 H 7.109459 9.856502 12.292796 6.111084 8.123703 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709136 12.825170 0.000000 10 C 3.191222 2.945104 4.383110 10.308136 0.000000 11 C 2.483688 4.438989 5.825827 10.025358 1.556551 12 C 3.571962 2.419622 3.596779 10.385318 1.549793 13 C 4.631441 3.311421 4.125874 11.733495 1.531781 14 C 3.005307 5.365020 6.865250 10.069499 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152308 4.297953 12.858976 2.570162 17 C 5.440810 3.592124 4.418188 12.085073 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042154 4.744896 14.146689 3.860733 20 C 6.783159 4.579374 4.853460 13.434366 3.840038 21 C 6.065500 2.199277 1.324123 12.360942 3.507296 22 C 2.314959 6.420923 7.943114 7.768011 4.753076 23 C 7.360826 5.196047 4.986849 14.384303 4.326838 24 C 2.448988 6.709368 8.678391 5.391739 5.484817 25 C 6.430951 1.323532 1.353616 11.833086 4.039381 26 C 3.734770 7.909882 9.799266 4.832232 6.781739 27 C 2.828019 6.495837 8.632007 4.832472 5.530514 28 C 4.870192 8.771888 10.743098 3.509821 7.876742 29 C 4.212128 7.515975 9.685842 3.509862 6.824099 30 C 5.063493 8.598332 10.693789 2.592089 7.897765 31 C 6.457886 9.732988 11.845813 1.163537 9.214000 32 H 3.327940 4.925402 5.933578 10.930004 2.141519 33 H 2.999397 2.717556 4.209043 9.418621 2.165580 34 H 4.022863 3.298845 3.917526 11.048535 2.202771 35 H 2.764394 5.292332 7.051435 9.268787 2.819096 36 H 4.039517 5.460200 6.747552 11.021593 2.763156 37 H 3.252141 6.374535 7.830172 10.137783 3.497060 38 H 3.752381 1.945245 4.033687 9.615341 1.929747 39 H 5.199070 3.496012 4.751684 11.357904 2.709196 40 H 7.576656 5.867246 5.274373 15.005367 4.724257 41 H 7.518834 5.168707 5.456830 13.820767 4.711593 42 H 6.403141 3.227062 2.154185 12.973313 3.908270 43 H 3.358842 7.255803 8.682585 7.738162 5.766175 44 H 7.142383 2.102567 2.149676 12.020188 4.873406 45 H 4.093865 8.330794 10.071787 5.636195 7.082075 46 H 2.452317 5.728189 7.917404 5.653417 4.738573 47 H 5.836968 9.733191 11.646046 3.491064 8.862117 48 H 4.845924 7.644675 9.863841 3.491079 7.148786 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486802 17 C 3.560903 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851563 5.829178 20 C 4.740727 4.792097 2.440267 4.674963 6.151930 21 C 4.803779 2.523864 3.402086 5.991578 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527728 6.982608 5.318040 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153967 6.680275 8.288284 6.583080 4.722115 27 C 5.200668 5.763198 6.971314 5.365785 4.115782 28 C 7.344226 7.807084 9.382640 7.655735 5.970267 29 C 6.562279 7.035357 8.236754 6.632485 5.501299 30 C 7.522331 7.964585 9.362871 7.679870 6.298507 31 C 8.895493 9.287313 10.656644 8.982946 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786089 3.728876 39 H 3.745979 3.881369 2.131164 3.614704 4.907393 40 H 5.161762 5.049966 3.426967 5.636360 6.479505 41 H 5.623912 5.704603 3.426535 5.379796 7.007020 42 H 4.969451 2.862397 3.711559 6.238414 5.568325 43 H 4.949660 5.364124 7.153277 5.830693 3.498204 44 H 6.419489 4.448451 4.798545 7.183227 6.978360 45 H 6.339647 6.867112 8.570010 6.883389 4.849151 46 H 4.546971 5.148467 6.111423 4.615974 3.709014 47 H 8.285556 8.718979 10.374761 8.627707 6.868253 48 H 7.027572 7.462995 8.476427 6.967893 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090434 6.840391 4.147338 4.709936 22 C 6.648541 7.243176 1.373374 8.011385 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709734 1.467738 9.232386 9.085561 25 C 4.602945 4.080657 7.279561 5.198223 4.728678 26 C 9.106649 9.076559 2.508199 10.473416 10.449420 27 C 8.053486 7.460818 2.478564 9.350561 8.835529 28 C 10.293004 10.057129 3.777475 11.649525 11.440030 29 C 9.369780 8.619517 3.758545 10.646591 9.979892 30 C 10.414185 9.856197 4.267153 11.731558 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755100 3.857031 4.315346 3.989170 4.830321 33 H 4.123340 4.468694 3.612838 5.446799 5.718615 34 H 2.909148 4.161199 4.713758 4.189095 5.155992 35 H 4.550844 3.809547 4.075211 5.572533 4.968499 36 H 3.362121 2.986568 5.339830 4.148941 3.837233 37 H 4.552748 4.616871 4.323532 5.521845 5.572833 38 H 3.982394 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348079 4.591106 7.109973 3.980722 5.090015 43 H 7.567349 8.279026 2.219691 8.921954 9.548457 44 H 5.483711 4.605624 7.994931 5.958428 5.140003 45 H 9.245808 9.484220 2.740926 10.618046 10.833727 46 H 7.274654 6.488056 2.666037 8.525528 7.850903 47 H 11.234359 11.094294 4.655296 12.600710 12.476573 48 H 9.697078 8.688944 4.628185 10.915310 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711899 8.835109 0.000000 24 C 7.860296 2.536344 9.745381 0.000000 25 C 2.089828 7.649760 5.229730 8.000323 0.000000 26 C 8.956482 3.029918 11.059129 1.403617 9.169637 27 C 7.983288 3.768198 9.669927 1.403621 7.768630 28 C 10.003531 4.411548 12.148268 2.425143 10.004862 29 C 9.139161 4.951281 10.892458 2.426007 8.733121 30 C 10.088722 5.212540 12.075889 2.799650 9.808994 31 C 11.324073 6.617390 13.335235 4.228203 10.894865 32 H 4.797871 4.233764 4.857155 5.688929 5.924620 33 H 3.247276 3.775300 6.101355 4.631378 3.889952 34 H 2.645770 4.497633 5.139724 5.981850 4.132603 35 H 6.304829 4.871553 5.719316 4.864151 6.452139 36 H 5.961846 5.803182 4.322924 6.375288 6.415504 37 H 6.876196 4.697750 5.948900 5.370394 7.496886 38 H 3.671093 5.579702 5.075965 5.536582 3.129198 39 H 4.554382 7.206552 3.375023 7.310001 4.103268 40 H 4.637731 8.530779 2.164090 9.965469 5.932838 41 H 5.519942 9.390087 2.146725 9.746126 5.204042 42 H 1.080769 6.922604 4.803425 8.247877 3.149725 43 H 7.584456 1.081201 9.808002 2.945850 8.443431 44 H 3.135173 8.478639 5.778312 8.578900 1.081216 45 H 9.135455 2.738619 11.322613 2.164558 9.573098 46 H 7.325251 4.029014 8.748691 2.148149 7.001380 47 H 10.886392 5.076621 13.148528 3.409852 10.947187 48 H 9.441485 5.892843 11.027410 3.411071 8.806609 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810322 6.134416 8.076449 7.512778 8.386296 33 H 5.731908 4.911273 6.825841 6.150532 7.008382 34 H 7.024885 6.428246 8.244717 7.741121 8.563293 35 H 6.187812 4.660844 7.125686 5.841481 6.979796 36 H 7.661143 6.340370 8.715522 7.574406 8.680374 37 H 6.510381 5.573793 7.606908 6.818058 7.743774 38 H 6.874911 5.163928 7.722068 6.239955 7.448553 39 H 8.704088 6.881617 9.575458 7.946369 9.241527 40 H 11.150003 10.190676 12.375510 11.514750 12.545682 41 H 11.133079 9.363958 12.047914 10.426414 11.729344 42 H 9.279407 8.531250 10.408384 9.745065 10.622644 43 H 2.927563 4.311148 4.259441 5.312240 5.292621 44 H 9.750889 8.196851 10.477828 9.042853 10.155994 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323258 3.300970 0.000000 34 H 9.926243 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289575 4.727717 0.000000 36 H 9.955284 2.501189 4.743112 4.520029 1.775663 37 H 9.049635 2.483864 4.905995 4.855765 1.774300 38 H 8.613747 4.033237 2.566725 3.473950 3.486975 39 H 10.381276 4.310387 4.507694 4.621276 3.491041 40 H 13.895330 4.521076 6.125988 4.662504 6.452584 41 H 12.859456 5.808583 6.569947 6.159439 5.525958 42 H 11.905816 4.726941 3.641032 2.544232 6.711966 43 H 6.626644 5.172323 4.590770 5.263122 5.934272 44 H 11.147542 6.857715 4.779915 5.184219 7.047461 45 H 4.583082 6.842644 5.943543 7.047778 6.647647 46 H 4.597639 5.563061 4.413110 5.916001 3.817521 47 H 2.673705 8.957232 7.720739 9.090647 8.141802 48 H 2.673388 8.041609 6.637204 8.267284 6.066429 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133984 4.672334 2.394604 0.000000 40 H 4.961068 6.180684 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731557 2.501089 4.303193 42 H 6.195809 7.016113 4.496698 5.224841 4.234379 43 H 6.849192 5.674893 6.556678 8.261250 9.376085 44 H 7.091689 8.242649 3.647941 4.459926 6.724312 45 H 7.970145 6.712344 7.409603 9.223249 11.207162 46 H 5.513711 4.974419 4.243000 5.854089 9.416319 47 H 9.700426 8.515532 8.757596 10.637849 13.290391 48 H 7.821909 7.237630 6.324889 7.910474 11.840002 41 42 43 44 45 41 H 0.000000 42 H 5.989744 0.000000 43 H 10.432980 7.587224 0.000000 44 H 5.409187 4.166874 9.274831 0.000000 45 H 11.589708 9.337887 2.281234 10.236714 0.000000 46 H 8.334678 7.935839 4.777590 7.401083 4.298879 47 H 13.105069 11.246658 4.716161 11.429314 2.459447 48 H 10.351901 10.136475 6.332082 8.996020 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700775555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158190195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2520 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001275 -0.000001715 -0.000001402 2 9 0.000000860 -0.000001218 0.000001096 3 9 -0.000000640 0.000000886 0.000002697 4 8 -0.000000524 0.000000787 0.000000589 5 7 0.000000367 -0.000000500 0.000002391 6 7 0.000000084 -0.000000220 -0.000001440 7 7 -0.000000108 0.000000281 0.000002673 8 7 0.000000265 -0.000000482 0.000004166 9 7 -0.000000763 0.000001236 -0.000003426 10 6 -0.000000037 0.000000049 0.000000604 11 6 0.000000176 -0.000000270 -0.000000617 12 6 0.000000467 -0.000000781 0.000001204 13 6 -0.000000173 0.000000263 0.000001153 14 6 -0.000000382 0.000000611 -0.000001265 15 6 0.000000442 -0.000000555 -0.000001143 16 6 0.000000197 -0.000000359 0.000001278 17 6 -0.000000843 0.000001120 0.000001462 18 6 0.000000544 -0.000000652 -0.000001836 19 6 0.000000067 -0.000000182 0.000001835 20 6 -0.000000988 0.000001335 0.000002029 21 6 0.000000512 -0.000000934 0.000003126 22 6 0.000001133 -0.000001617 -0.000001877 23 6 -0.000000539 0.000000677 0.000002199 24 6 0.000000267 -0.000000315 -0.000002209 25 6 -0.000000199 0.000000121 0.000003631 26 6 0.000000614 -0.000000699 -0.000002769 27 6 -0.000000349 0.000000530 -0.000001973 28 6 0.000000348 -0.000000313 -0.000003283 29 6 -0.000000493 0.000000969 -0.000002145 30 6 -0.000000207 0.000000530 -0.000002871 31 6 -0.000000894 0.000000811 -0.000002998 32 1 0.000000541 -0.000000757 -0.000000570 33 1 0.000000551 -0.000000800 0.000000852 34 1 0.000000972 -0.000001344 0.000001123 35 1 -0.000000750 0.000001071 -0.000001317 36 1 -0.000000583 0.000000833 -0.000000889 37 1 -0.000000214 0.000000361 -0.000002084 38 1 -0.000000601 0.000000811 0.000001299 39 1 -0.000001182 0.000001610 0.000001341 40 1 0.000000462 -0.000000687 0.000001997 41 1 -0.000001465 0.000002005 0.000002284 42 1 0.000001037 -0.000001519 0.000003094 43 1 0.000001552 -0.000002119 -0.000002213 44 1 -0.000000588 0.000000729 0.000004233 45 1 0.000001061 -0.000001416 -0.000003032 46 1 -0.000000665 0.000000936 -0.000001443 47 1 0.000000554 -0.000000733 -0.000003581 48 1 -0.000001160 0.000001625 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000035 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= -4.91D-11 DEPred=-2.41D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.79307268D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.245033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632786 2.627174 2 9 0 -3.562663 -1.018515 1.751299 3 9 0 -6.953583 -0.906304 -1.481009 4 8 0 -0.769907 0.275816 -1.203403 5 7 0 -2.139054 1.986197 0.764151 6 7 0 1.556394 -1.068326 0.257607 7 7 0 -1.855462 2.696751 -0.349156 8 7 0 -3.726682 3.486141 0.631589 9 7 0 8.613813 0.927532 -1.746049 10 6 0 -1.497874 -0.216069 -0.101648 11 6 0 -0.873039 -1.582424 0.305176 12 6 0 -1.382072 0.793757 1.068266 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802256 -2.536132 -0.888746 15 6 0 0.489376 -1.405797 0.914327 16 6 0 -3.934346 -0.803642 0.467646 17 6 0 -3.417767 -0.208005 -1.772169 18 6 0 2.655994 -0.964094 1.077920 19 6 0 -5.274481 -0.974184 0.158667 20 6 0 -4.752306 -0.367952 -2.134256 21 6 0 -3.261220 2.458864 1.325381 22 6 0 2.411949 -1.233482 2.402318 23 6 0 -5.660314 -0.748651 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836353 3.584686 -0.383242 26 6 0 5.139642 -0.644938 1.221769 27 6 0 3.983057 -0.109430 -0.833030 28 6 0 6.342573 -0.258785 0.652484 29 6 0 5.180601 0.277882 -1.414170 30 6 0 6.368007 0.206160 -0.671384 31 6 0 7.605753 0.603565 -1.263683 32 1 0 -1.530975 -2.008814 1.069281 33 1 0 -0.331598 1.063821 1.198897 34 1 0 -1.765743 0.383476 2.000969 35 1 0 -0.133826 -2.135138 -1.652079 36 1 0 -1.794014 -2.674790 -1.327221 37 1 0 -0.424407 -3.511140 -0.570266 38 1 0 -0.985534 1.225448 -1.277855 39 1 0 -2.686367 0.083521 -2.517736 40 1 0 -5.988707 -1.269885 0.918397 41 1 0 -5.088730 -0.202485 -3.152005 42 1 0 -3.687352 2.035979 2.224070 43 1 0 3.095248 -1.209115 3.239876 44 1 0 -2.900794 4.328132 -1.165651 45 1 0 5.137251 -1.017209 2.241202 46 1 0 3.057629 -0.056169 -1.396370 47 1 0 7.264181 -0.319461 1.222288 48 1 0 5.204283 0.637563 -2.437902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545596 4.266736 6.301772 0.000000 5 N 4.998330 3.468345 6.048719 2.944697 0.000000 6 N 2.562171 5.332761 8.687275 3.058258 4.821103 7 N 5.869744 4.596699 6.344599 2.787309 1.350838 8 N 7.094571 4.644629 5.845472 4.734543 2.188142 9 N 9.345223 12.817375 15.677277 9.421963 11.092611 10 C 3.815762 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593720 2.916477 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952751 4.110091 6.391083 2.829683 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233269 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255245 9.944618 4.298675 5.638719 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884011 3.516310 5.730072 4.167384 1.340765 22 C 1.712524 6.013819 10.143986 5.040179 5.810469 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623872 11.078870 5.079830 6.603968 25 C 7.016543 5.125744 6.190773 3.986412 2.087559 26 C 4.702747 8.726401 12.394331 6.453837 7.753174 27 C 4.966852 8.027645 10.984762 4.782913 6.665050 28 C 6.077124 9.994912 13.481797 7.370039 8.774418 29 C 6.285557 9.388583 12.192013 5.954239 7.825648 30 C 6.759504 10.295019 13.392455 7.158052 8.809052 31 C 8.184049 11.681385 14.639030 8.382286 10.049131 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241504 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292779 6.379764 3.357273 2.058591 35 H 4.400756 4.958502 6.931694 2.533497 5.181169 36 H 4.822406 3.917735 5.456404 3.125732 5.120322 37 H 3.893470 4.631575 7.088354 3.855031 5.911125 38 H 5.145114 4.566479 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832821 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369096 42 H 5.780828 3.093379 5.749166 4.832932 2.128630 43 H 2.449391 6.824952 11.106641 6.073481 6.613407 44 H 7.958218 6.126443 6.627509 4.578578 3.128744 45 H 4.435290 8.713696 12.651302 6.959291 8.009166 46 H 4.893373 7.393388 10.047600 3.846749 5.987038 47 H 6.780743 10.862277 14.484372 8.413376 9.692615 48 H 7.109462 9.856538 12.292798 6.111120 8.123827 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985265 2.255318 0.000000 9 N 7.602976 10.709209 12.825266 0.000000 10 C 3.191232 2.945105 4.383101 10.308157 0.000000 11 C 2.483687 4.438991 5.825820 10.025355 1.556551 12 C 3.571989 2.419622 3.596779 10.385373 1.549793 13 C 4.631447 3.311422 4.125857 11.733508 1.531781 14 C 3.005297 5.365023 6.865236 10.069473 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297935 12.858993 2.570162 17 C 5.440810 3.592126 4.418167 12.085075 2.544934 18 C 1.375826 5.982605 7.793738 6.859203 4.382413 19 C 6.832240 5.042155 4.744875 14.146702 3.860733 20 C 6.783158 4.579376 4.853435 13.434363 3.840038 21 C 6.065527 2.199277 1.324123 12.361031 3.507288 22 C 2.314959 6.420913 7.943117 7.768014 4.753071 23 C 7.360827 5.196049 4.986824 14.384306 4.326838 24 C 2.448988 6.709400 8.678435 5.391740 5.484828 25 C 6.430974 1.323532 1.353617 11.833174 4.039376 26 C 3.734774 7.909879 9.799277 4.832232 6.781739 27 C 2.828014 6.495929 8.632109 4.832473 5.530543 28 C 4.870194 8.771901 10.743128 3.509820 7.876747 29 C 4.212124 7.516073 9.685955 3.509862 6.824128 30 C 5.063493 8.598391 10.693866 2.592089 7.897782 31 C 6.457885 9.733056 11.845901 1.163537 9.214019 32 H 3.327939 4.925403 5.933568 10.930001 2.141519 33 H 2.999431 2.717553 4.209046 9.418686 2.165580 34 H 4.022889 3.298845 3.917527 11.048589 2.202773 35 H 2.764387 5.292333 7.051420 9.268763 2.819093 36 H 4.039510 5.460205 6.747534 11.021570 2.763157 37 H 3.252121 6.374536 7.830161 10.137736 3.497060 38 H 3.752391 1.945247 4.033683 9.615375 1.929747 39 H 5.199067 3.496014 4.751666 11.357901 2.709197 40 H 7.576662 5.867248 5.274353 15.005382 4.724256 41 H 7.518830 5.168709 5.456805 13.820757 4.711593 42 H 6.403168 3.227062 2.154185 12.973402 3.908260 43 H 3.358842 7.255789 8.682587 7.738169 5.766168 44 H 7.142405 2.102567 2.149676 12.020280 4.873402 45 H 4.093873 8.330756 10.071759 5.636193 7.082066 46 H 2.452306 5.728324 7.917541 5.653417 4.738616 47 H 5.836972 9.733183 11.646055 3.491063 8.862116 48 H 4.845918 7.644810 9.863990 3.491080 7.148824 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827703 4.486806 17 C 3.560902 3.635334 1.395886 3.611303 4.890576 18 C 3.665179 4.404101 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829181 20 C 4.740726 4.792097 2.440266 4.674955 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522071 24 C 4.924541 5.527761 6.982615 5.318029 3.578032 25 C 5.570237 3.465703 4.006479 6.469737 6.135884 26 C 6.153971 6.680282 8.288283 6.583088 4.722119 27 C 5.200663 5.763270 6.971332 5.365744 4.115778 28 C 7.344228 7.807103 9.382642 7.655735 5.970269 29 C 6.562274 7.035431 8.236772 6.632444 5.501296 30 C 7.522330 7.964633 9.362881 7.679849 6.298507 31 C 8.895491 9.287365 10.656655 8.982922 7.708701 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861021 4.219345 3.076987 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881370 2.131164 3.614701 4.907389 40 H 5.161761 5.049967 3.426967 5.636348 6.479509 41 H 5.623912 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862396 3.711540 6.238398 5.568330 43 H 4.949659 5.364120 7.153275 5.830697 3.498204 44 H 6.419485 4.448450 4.798537 7.183221 6.978360 45 H 6.339657 6.867092 8.570005 6.883418 4.849159 46 H 4.546961 5.148568 6.111449 4.615908 3.709008 47 H 8.285560 8.718983 10.374759 8.627717 6.868256 48 H 7.027564 7.463088 8.476451 6.967836 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090418 6.840417 4.147319 4.709917 22 C 6.648546 7.243170 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232395 9.085559 25 C 4.602936 4.080645 7.279579 5.198214 4.728665 26 C 9.106654 9.076553 2.508200 10.473421 10.449415 27 C 8.053506 7.460824 2.478564 9.350576 8.835530 28 C 10.293011 10.057124 3.777476 11.649531 11.440025 29 C 9.369801 8.619523 3.758545 10.646606 9.979893 30 C 10.414200 9.856198 4.267154 11.731569 11.230804 31 C 11.753791 11.065043 5.695680 13.054225 12.426719 32 H 2.755104 3.857037 4.315347 3.989174 4.830327 33 H 4.123341 4.468693 3.612863 5.446800 5.718614 34 H 2.909152 4.161202 4.713780 4.189100 5.155996 35 H 4.550831 3.809531 4.075210 5.572517 4.968480 36 H 3.362107 2.986566 5.339827 4.148924 3.837225 37 H 4.552744 4.616868 4.323520 5.521839 5.572828 38 H 3.982395 2.866163 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348056 4.591086 7.110002 3.980697 5.089992 43 H 7.567355 8.279020 2.219692 8.921961 9.548453 44 H 5.483703 4.605613 7.994946 5.958419 5.139990 45 H 9.245809 9.484212 2.740928 10.618049 10.833721 46 H 7.274681 6.488068 2.666037 8.525546 7.850909 47 H 11.234363 11.094287 4.655296 12.600713 12.476566 48 H 9.697104 8.688954 4.628184 10.915328 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711880 8.835111 0.000000 24 C 7.860341 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229718 8.000361 0.000000 26 C 8.956496 3.029916 11.059128 1.403617 9.169639 27 C 7.983384 3.768202 9.669934 1.403621 7.768729 28 C 10.003562 4.411548 12.148268 2.425144 10.004882 29 C 9.139265 4.951286 10.892464 2.426007 8.733230 30 C 10.088794 5.212543 12.075892 2.799651 9.809063 31 C 11.324155 6.617394 13.335238 4.228203 10.894945 32 H 4.797862 4.233765 4.857160 5.688928 5.924616 33 H 3.247281 3.775297 6.101355 4.631419 3.889952 34 H 2.645771 4.497637 5.139729 5.981883 4.132604 35 H 6.304817 4.871559 5.719296 4.864143 6.452130 36 H 5.961828 5.803185 4.322910 6.375279 6.415497 37 H 6.876186 4.697754 5.948893 5.370370 7.496880 38 H 3.671090 5.579686 5.075967 5.536593 3.129195 39 H 4.554368 7.206542 3.375023 7.309996 4.103257 40 H 4.637714 8.530789 2.164090 9.965480 5.932829 41 H 5.519924 9.390082 2.146725 9.746119 5.204028 42 H 1.080769 6.922616 4.803400 8.247924 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443424 44 H 3.135173 8.478631 5.778301 8.578936 1.081216 45 H 9.135433 2.738614 11.322612 2.164559 9.573061 46 H 7.325379 4.029019 8.748701 2.148149 7.001520 47 H 10.886404 5.076619 13.148526 3.409852 10.947186 48 H 9.441620 5.892849 11.027417 3.411071 8.806758 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731915 4.911363 6.825863 6.150622 7.008441 34 H 7.024894 6.428313 8.244737 7.741189 8.563341 35 H 6.187824 4.660801 7.125690 5.841438 6.979776 36 H 7.661152 6.340335 8.715524 7.574370 8.680356 37 H 6.510388 5.573726 7.606901 6.817989 7.743735 38 H 6.874900 5.163978 7.722066 6.240007 7.448579 39 H 8.704078 6.881620 9.575449 7.946371 9.241523 40 H 11.150011 10.190693 12.375519 11.514768 12.545696 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279426 8.531343 10.408420 9.745167 10.622718 43 H 2.927559 4.311157 4.259442 5.312250 5.292628 44 H 9.750888 8.196951 10.477846 9.042966 10.156064 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323321 3.300967 0.000000 34 H 9.926294 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289582 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520027 1.775663 37 H 9.049590 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566721 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621279 3.491027 40 H 13.895345 4.521079 6.125989 4.662509 6.452568 41 H 12.859447 5.808588 6.569946 6.159442 5.525938 42 H 11.905899 4.726928 3.641038 2.544233 6.711951 43 H 6.626651 5.172324 4.590763 5.263124 5.934279 44 H 11.147625 6.857711 4.779915 5.184220 7.047452 45 H 4.583081 6.842654 5.943517 7.047762 6.647681 46 H 4.597639 5.563051 4.413236 5.916090 3.817445 47 H 2.673705 8.957236 7.720743 9.090654 8.141817 48 H 2.673388 8.041600 6.637317 8.267370 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133990 4.672332 2.394606 0.000000 40 H 4.961049 6.180677 6.006825 4.954207 0.000000 41 H 4.505250 6.274431 4.731558 2.501089 4.303193 42 H 6.195784 7.016099 4.496694 5.224824 4.234354 43 H 6.849195 5.674899 6.556659 8.261240 9.376097 44 H 7.091684 8.242643 3.647939 4.459915 6.724303 45 H 7.970173 6.712383 7.409573 9.223237 11.207167 46 H 5.513656 4.974319 4.243084 5.854098 9.416339 47 H 9.700436 8.515541 8.757583 10.637837 13.290398 48 H 7.821858 7.237538 6.324963 7.910480 11.840022 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432974 7.587236 0.000000 44 H 5.409174 4.166875 9.274820 0.000000 45 H 11.589700 9.337873 2.281217 10.236674 0.000000 46 H 8.334676 7.935958 4.777602 7.401225 4.298879 47 H 13.105057 11.246676 4.716158 11.429308 2.459445 48 H 10.351896 10.136603 6.332094 8.996177 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696760600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154174682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2294 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3344 2804. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001177 -0.000001788 -0.000001565 2 9 0.000000753 -0.000001180 0.000000876 3 9 -0.000000754 0.000000860 0.000002688 4 8 -0.000000668 0.000000721 0.000000423 5 7 0.000000380 -0.000000748 0.000002356 6 7 0.000000328 -0.000000087 -0.000001384 7 7 -0.000000177 0.000000033 0.000002591 8 7 0.000000316 -0.000000408 0.000003780 9 7 -0.000000810 0.000001247 -0.000003421 10 6 0.000000046 -0.000000083 0.000000748 11 6 0.000000125 -0.000000039 -0.000000556 12 6 0.000000523 -0.000000589 0.000001137 13 6 -0.000000215 0.000000323 0.000000957 14 6 -0.000000372 0.000000396 -0.000001329 15 6 0.000000439 -0.000000657 -0.000000862 16 6 0.000000244 -0.000000435 0.000001633 17 6 -0.000000811 0.000001108 0.000001532 18 6 0.000000298 -0.000000812 -0.000001900 19 6 0.000000221 -0.000000173 0.000001973 20 6 -0.000001030 0.000001319 0.000002010 21 6 0.000000810 -0.000000869 0.000003146 22 6 0.000001249 -0.000001518 -0.000001889 23 6 -0.000000444 0.000000766 0.000002043 24 6 0.000000309 -0.000000297 -0.000002160 25 6 -0.000000495 0.000000373 0.000004115 26 6 0.000000737 -0.000000769 -0.000002813 27 6 -0.000000402 0.000000680 -0.000002080 28 6 0.000000231 -0.000000468 -0.000002957 29 6 -0.000000715 0.000000953 -0.000002170 30 6 -0.000000282 0.000000534 -0.000002926 31 6 -0.000000622 0.000000904 -0.000003103 32 1 0.000000578 -0.000000737 -0.000000596 33 1 0.000000547 -0.000000771 0.000000912 34 1 0.000000890 -0.000001391 0.000001073 35 1 -0.000000724 0.000001099 -0.000001317 36 1 -0.000000579 0.000000839 -0.000000886 37 1 -0.000000226 0.000000372 -0.000002080 38 1 -0.000000602 0.000000851 0.000001315 39 1 -0.000001115 0.000001617 0.000001369 40 1 0.000000434 -0.000000691 0.000002015 41 1 -0.000001479 0.000002000 0.000002268 42 1 0.000000985 -0.000001475 0.000003109 43 1 0.000001580 -0.000002087 -0.000002241 44 1 -0.000000542 0.000000666 0.000004240 45 1 0.000001044 -0.000001457 -0.000003036 46 1 -0.000000613 0.000000946 -0.000001426 47 1 0.000000590 -0.000000750 -0.000003585 48 1 -0.000001157 0.000001673 -0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001467 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 0.000000055 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= 5.50D-11 DEPred=-2.25D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.02541878D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25274 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 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0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.835563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632841 2.627167 2 9 0 -3.562653 -1.018485 1.751316 3 9 0 -6.953603 -0.906285 -1.480961 4 8 0 -0.769913 0.275769 -1.203436 5 7 0 -2.139017 1.986198 0.764107 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855432 2.696727 -0.349217 8 7 0 -3.726613 3.486177 0.631554 9 7 0 8.613783 0.927636 -1.746006 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582445 0.305175 12 6 0 -1.382048 0.793752 1.068233 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802270 -2.536169 -0.888735 15 6 0 0.489369 -1.405822 0.914326 16 6 0 -3.934345 -0.803628 0.467663 17 6 0 -3.417781 -0.208034 -1.772166 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974158 0.158700 20 6 0 -4.752325 -0.367970 -2.134239 21 6 0 -3.261160 2.458900 1.325354 22 6 0 2.411946 -1.233529 2.402314 23 6 0 -5.660328 -0.748642 -1.156120 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836302 3.584685 -0.383296 26 6 0 5.139639 -0.645002 1.221754 27 6 0 3.983031 -0.109345 -0.832994 28 6 0 6.342566 -0.258822 0.652478 29 6 0 5.180571 0.277994 -1.414124 30 6 0 6.367986 0.206211 -0.671359 31 6 0 7.605727 0.603645 -1.263647 32 1 0 -1.530986 -2.008820 1.069286 33 1 0 -0.331569 1.063804 1.198853 34 1 0 -1.765718 0.383488 2.000944 35 1 0 -0.133834 -2.135191 -1.652070 36 1 0 -1.794029 -2.674821 -1.327212 37 1 0 -0.424434 -3.511177 -0.570241 38 1 0 -0.985530 1.225403 -1.277899 39 1 0 -2.686384 0.083472 -2.517745 40 1 0 -5.988707 -1.269839 0.918441 41 1 0 -5.088757 -0.202516 -3.151987 42 1 0 -3.687283 2.036041 2.224058 43 1 0 3.095248 -1.209170 3.239870 44 1 0 -2.900742 4.328119 -1.165716 45 1 0 5.137256 -1.017344 2.241161 46 1 0 3.057596 -0.056038 -1.396318 47 1 0 7.264181 -0.319547 1.222265 48 1 0 5.204243 0.637742 -2.437833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545624 4.266738 6.301769 0.000000 5 N 4.998362 3.468348 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821069 7 N 5.869781 4.596699 6.344595 2.787307 1.350838 8 N 7.094600 4.644645 5.845503 4.734552 2.188142 9 N 9.345220 12.817341 15.677277 9.421946 11.092517 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110102 6.391099 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235031 1.353544 3.594940 3.737821 3.330797 17 C 6.233277 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255227 9.944617 4.298683 5.638695 19 C 6.554758 2.338538 2.347879 4.869179 4.354467 20 C 7.394411 4.115340 2.358427 4.140097 4.557619 21 C 5.884037 3.516326 5.730097 4.167392 1.340764 22 C 1.712524 6.013806 10.143984 5.040202 5.810475 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603921 25 C 7.016578 5.125751 6.190787 3.986417 2.087559 26 C 4.702747 8.726386 12.394331 6.453849 7.753160 27 C 4.966850 8.027611 10.984759 4.782888 6.664946 28 C 6.077122 9.994892 13.481798 7.370044 8.774385 29 C 6.285554 9.388547 12.192012 5.954212 7.825536 30 C 6.759501 10.294990 13.392455 7.158041 8.808974 31 C 8.184046 11.681353 14.639030 8.382271 10.049044 32 H 2.797422 2.360847 6.092956 3.311170 4.052531 33 H 3.241543 3.883432 7.410397 2.565958 2.075255 34 H 3.293399 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958514 6.931720 2.533495 5.181169 36 H 4.822394 3.917756 5.456424 3.125719 5.120325 37 H 3.893442 4.631582 7.088365 3.855030 5.911126 38 H 5.145147 4.566480 6.340601 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331791 3.832822 40 H 6.972940 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369099 42 H 5.780849 3.093404 5.749200 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073507 6.613419 44 H 7.958253 6.126449 6.627522 4.578580 3.128744 45 H 4.435289 8.713688 12.651301 6.959313 8.009189 46 H 4.893371 7.393348 10.047596 3.846702 5.986898 47 H 6.780742 10.862262 14.484374 8.413388 9.692601 48 H 7.109459 9.856496 12.292796 6.111080 8.123683 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709116 12.825143 0.000000 10 C 3.191219 2.945104 4.383113 10.308130 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556551 12 C 3.571955 2.419622 3.596780 10.385302 1.549793 13 C 4.631440 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865254 10.069505 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858971 2.570163 17 C 5.440810 3.592124 4.418194 12.085072 2.544934 18 C 1.375826 5.982590 7.793709 6.859202 4.382407 19 C 6.832234 5.042152 4.744901 14.146686 3.860733 20 C 6.783160 4.579373 4.853467 13.434366 3.840038 21 C 6.065493 2.199277 1.324123 12.360918 3.507298 22 C 2.314959 6.420930 7.943117 7.768010 4.753080 23 C 7.360826 5.196046 4.986855 14.384301 4.326838 24 C 2.448989 6.709361 8.678380 5.391739 5.484815 25 C 6.430945 1.323532 1.353616 11.833062 4.039382 26 C 3.734770 7.909875 9.799255 4.832232 6.781737 27 C 2.828019 6.495824 8.631992 4.832472 5.530510 28 C 4.870192 8.771877 10.743082 3.509821 7.876739 29 C 4.212128 7.515958 9.685822 3.509862 6.824094 30 C 5.063493 8.598317 10.693769 2.592089 7.897760 31 C 6.457886 9.732970 11.845788 1.163537 9.213994 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999388 2.717557 4.209042 9.418602 2.165581 34 H 4.022856 3.298845 3.917526 11.048519 2.202771 35 H 2.764396 5.292330 7.051437 9.268794 2.819096 36 H 4.039519 5.460198 6.747558 11.021599 2.763156 37 H 3.252145 6.374533 7.830176 10.137794 3.497060 38 H 3.752379 1.945244 4.033688 9.615332 1.929747 39 H 5.199070 3.496012 4.751690 11.357904 2.709195 40 H 7.576655 5.867245 5.274378 15.005362 4.724257 41 H 7.518835 5.168706 5.456837 13.820769 4.711593 42 H 6.403134 3.227062 2.154185 12.973288 3.908274 43 H 3.358842 7.255812 8.682591 7.738160 5.766179 44 H 7.142377 2.102566 2.149676 12.020163 4.873407 45 H 4.093865 8.330791 10.071778 5.636195 7.082074 46 H 2.452317 5.728174 7.917388 5.653416 4.738568 47 H 5.836968 9.733181 11.646030 3.491064 8.862114 48 H 4.845924 7.644654 9.863817 3.491078 7.148780 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404078 5.861206 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402091 5.991581 5.401064 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527721 6.982607 5.318043 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153967 6.680268 8.288282 6.583082 4.722115 27 C 5.200668 5.763187 6.971312 5.365790 4.115782 28 C 7.344226 7.807075 9.382638 7.655738 5.970267 29 C 6.562279 7.035344 8.236752 6.632491 5.501299 30 C 7.522331 7.964572 9.362868 7.679875 6.298507 31 C 8.895493 9.287298 10.656640 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235432 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728878 39 H 3.745977 3.881369 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636365 6.479505 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339647 6.867107 8.570009 6.883390 4.849151 46 H 4.546972 5.148455 6.111421 4.615979 3.709014 47 H 8.285556 8.718970 10.374759 8.627710 6.868253 48 H 7.027572 7.462979 8.476424 6.967900 6.135403 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090440 6.840385 4.147342 4.709942 22 C 6.648541 7.243179 1.373374 8.011385 8.523866 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080661 7.279558 5.198225 4.728681 26 C 9.106646 9.076560 2.508199 10.473414 10.449421 27 C 8.053483 7.460818 2.478564 9.350559 8.835529 28 C 10.293001 10.057129 3.777475 11.649523 11.440031 29 C 9.369777 8.619516 3.758545 10.646589 9.979893 30 C 10.414182 9.856197 4.267153 11.731556 11.230807 31 C 11.753770 11.065041 5.695679 13.054210 12.426722 32 H 2.755100 3.857030 4.315345 3.989170 4.830320 33 H 4.123340 4.468694 3.612834 5.446799 5.718616 34 H 2.909147 4.161198 4.713753 4.189094 5.155991 35 H 4.550848 3.809549 4.075212 5.572538 4.968503 36 H 3.362126 2.986569 5.339831 4.148947 3.837235 37 H 4.552751 4.616872 4.323533 5.521849 5.572835 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591113 7.109967 3.980730 5.090023 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483711 4.605627 7.994928 5.958429 5.140005 45 H 9.245806 9.484221 2.740925 10.618044 10.833727 46 H 7.274652 6.488056 2.666038 8.525526 7.850904 47 H 11.234356 11.094294 4.655296 12.600708 12.476574 48 H 9.697074 8.688944 4.628185 10.915308 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711905 8.835110 0.000000 24 C 7.860285 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229732 8.000314 0.000000 26 C 8.956471 3.029917 11.059128 1.403617 9.169628 27 C 7.983273 3.768198 9.669927 1.403621 7.768616 28 C 10.003515 4.411547 12.148268 2.425143 10.004849 29 C 9.139141 4.951281 10.892458 2.426007 8.733102 30 C 10.088703 5.212540 12.075888 2.799650 9.808975 31 C 11.324051 6.617389 13.335234 4.228202 10.894843 32 H 4.797875 4.233763 4.857154 5.688929 5.924622 33 H 3.247275 3.775306 6.101355 4.631368 3.889952 34 H 2.645771 4.497635 5.139723 5.981842 4.132603 35 H 6.304831 4.871552 5.719320 4.864154 6.452139 36 H 5.961851 5.803181 4.322928 6.375290 6.415506 37 H 6.876199 4.697745 5.948903 5.370398 7.496887 38 H 3.671094 5.579710 5.075965 5.536580 3.129198 39 H 4.554386 7.206555 3.375023 7.310002 4.103272 40 H 4.637735 8.530778 2.164090 9.965467 5.932839 41 H 5.519949 9.390090 2.146725 9.746128 5.204046 42 H 1.080769 6.922604 4.803433 8.247866 3.149724 43 H 7.584460 1.081201 9.808004 2.945850 8.443440 44 H 3.135173 8.478645 5.778314 8.578892 1.081216 45 H 9.135446 2.738617 11.322613 2.164558 9.573092 46 H 7.325236 4.029014 8.748691 2.148149 7.001365 47 H 10.886377 5.076619 13.148528 3.409852 10.947174 48 H 9.441463 5.892843 11.027409 3.411071 8.806586 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810322 6.134416 8.076449 7.512778 8.386296 33 H 5.731899 4.911258 6.825829 6.150515 7.008367 34 H 7.024877 6.428235 8.244706 7.741108 8.563281 35 H 6.187814 4.660849 7.125689 5.841487 6.979801 36 H 7.661145 6.340374 8.715526 7.574411 8.680379 37 H 6.510385 5.573801 7.606914 6.818067 7.743783 38 H 6.874910 5.163923 7.722064 6.239948 7.448547 39 H 8.704089 6.881618 9.575459 7.946370 9.241527 40 H 11.150001 10.190674 12.375507 11.514748 12.545679 41 H 11.133081 9.363961 12.047916 10.426416 11.729346 42 H 9.279395 8.531235 10.408368 9.745047 10.622625 43 H 2.927561 4.311148 4.259439 5.312239 5.292620 44 H 9.750881 8.196836 10.477815 9.042834 10.155976 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323240 3.300971 0.000000 34 H 9.926228 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775664 37 H 9.049644 2.483864 4.905993 4.855765 1.774300 38 H 8.613738 4.033237 2.566726 3.473949 3.486973 39 H 10.381276 4.310385 4.507694 4.621275 3.491041 40 H 13.895326 4.521076 6.125988 4.662504 6.452589 41 H 12.859458 5.808581 6.569948 6.159439 5.525961 42 H 11.905794 4.726946 3.641031 2.544233 6.711970 43 H 6.626642 5.172323 4.590778 5.263126 5.934270 44 H 11.147520 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842644 5.943538 7.047772 6.647648 46 H 4.597639 5.563061 4.413094 5.915989 3.817527 47 H 2.673705 8.957232 7.720728 9.090637 8.141805 48 H 2.673387 8.041610 6.637186 8.267269 6.066436 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394604 0.000000 40 H 4.961074 6.180688 6.006823 4.954207 0.000000 41 H 4.505256 6.274437 4.731557 2.501090 4.303193 42 H 6.195817 7.016119 4.496700 5.224847 4.234387 43 H 6.849190 5.674887 6.556687 8.261254 9.376085 44 H 7.091690 8.242649 3.647940 4.459929 6.724312 45 H 7.970146 6.712346 7.409603 9.223250 11.207159 46 H 5.513716 4.974427 4.242992 5.854090 9.416317 47 H 9.700429 8.515538 8.757593 10.637850 13.290388 48 H 7.821916 7.237640 6.324878 7.910474 11.839999 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409191 4.166874 9.274840 0.000000 45 H 11.589709 9.337877 2.281231 10.236709 0.000000 46 H 8.334680 7.935825 4.777591 7.401068 4.298879 47 H 13.105070 11.246642 4.716159 11.429301 2.459447 48 H 10.351904 10.136454 6.332081 8.995996 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700389078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157804028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2447 949. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001336 -0.000001702 -0.000001259 2 9 0.000000919 -0.000001233 0.000001145 3 9 -0.000000624 0.000000901 0.000002691 4 8 -0.000000434 0.000000815 0.000000698 5 7 0.000000244 -0.000000386 0.000002377 6 7 0.000000002 -0.000000238 -0.000001438 7 7 -0.000000121 0.000000363 0.000002770 8 7 0.000000275 -0.000000513 0.000004347 9 7 -0.000000841 0.000001213 -0.000003377 10 6 -0.000000145 0.000000144 0.000000460 11 6 0.000000204 -0.000000367 -0.000000653 12 6 0.000000498 -0.000000865 0.000001233 13 6 -0.000000224 0.000000203 0.000001301 14 6 -0.000000387 0.000000711 -0.000001216 15 6 0.000000468 -0.000000565 -0.000001343 16 6 0.000000252 -0.000000293 0.000001092 17 6 -0.000000801 0.000001113 0.000001482 18 6 0.000000717 -0.000000608 -0.000001830 19 6 -0.000000015 -0.000000184 0.000001762 20 6 -0.000000942 0.000001360 0.000002004 21 6 0.000000437 -0.000001001 0.000003178 22 6 0.000001041 -0.000001594 -0.000001914 23 6 -0.000000584 0.000000603 0.000002342 24 6 0.000000196 -0.000000283 -0.000002228 25 6 -0.000000048 0.000000058 0.000003325 26 6 0.000000472 -0.000000754 -0.000002793 27 6 -0.000000368 0.000000483 -0.000001762 28 6 0.000000375 -0.000000286 -0.000003254 29 6 -0.000000607 0.000000989 -0.000002258 30 6 -0.000000318 0.000000476 -0.000002739 31 6 -0.000000528 0.000000901 -0.000003188 32 1 0.000000497 -0.000000740 -0.000000555 33 1 0.000000581 -0.000000843 0.000000859 34 1 0.000000998 -0.000001310 0.000001135 35 1 -0.000000763 0.000001045 -0.000001305 36 1 -0.000000583 0.000000838 -0.000000891 37 1 -0.000000208 0.000000341 -0.000002089 38 1 -0.000000603 0.000000779 0.000001286 39 1 -0.000001228 0.000001611 0.000001320 40 1 0.000000471 -0.000000681 0.000001986 41 1 -0.000001456 0.000002008 0.000002288 42 1 0.000001074 -0.000001555 0.000003068 43 1 0.000001506 -0.000002132 -0.000002203 44 1 -0.000000617 0.000000777 0.000004225 45 1 0.000001098 -0.000001410 -0.000003066 46 1 -0.000000674 0.000000926 -0.000001460 47 1 0.000000589 -0.000000733 -0.000003582 48 1 -0.000001129 0.000001622 -0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004347 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000052 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= -1.36D-11 DEPred=-2.84D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.30446299D-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= 1.94037784D-03 Quartic linear search produced a step of -0.33984. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 -0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 0.00000 1.88251 A24 1.89989 0.00000 -0.00000 0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90663 -0.00000 -0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 -0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 -0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 -0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 -0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 -0.00000 0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 -0.00000 0.00000 2.17841 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 -0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 -0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 -0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 -0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 -0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 -0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 -0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 0.00000 -0.00000 2.10886 A59 2.25274 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 -0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 -0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 -0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 -0.00000 0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 -0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 -0.00000 0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 -0.00000 0.00000 3.12622 D5 -2.85314 0.00000 -0.00000 0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 -0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 -0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 -0.00000 0.00000 -0.00000 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 -0.00000 -0.00000 -0.00000 -0.00000 -1.01161 D11 1.06836 -0.00000 -0.00000 -0.00000 -0.00000 1.06835 D12 3.13619 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D13 1.94725 -0.00000 -0.00001 0.00000 -0.00001 1.94724 D14 -2.25597 -0.00000 -0.00001 0.00000 -0.00001 -2.25598 D15 -0.18814 -0.00000 -0.00001 0.00000 -0.00001 -0.18815 D16 -0.02037 -0.00000 -0.00000 0.00000 -0.00000 -0.02037 D17 3.12990 0.00000 -0.00000 0.00000 -0.00000 3.12990 D18 -2.99386 0.00000 0.00000 -0.00000 0.00000 -2.99386 D19 0.15641 0.00000 0.00000 -0.00000 0.00000 0.15641 D20 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D21 3.12691 -0.00000 -0.00000 -0.00000 -0.00000 3.12691 D22 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D23 -3.12778 -0.00000 -0.00000 -0.00000 -0.00000 -3.12779 D24 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D25 3.13252 -0.00000 -0.00000 0.00000 -0.00000 3.13252 D26 0.01767 0.00000 0.00000 0.00000 0.00000 0.01768 D27 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D28 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D30 -0.93667 -0.00000 -0.00000 -0.00000 -0.00001 -0.93667 D31 1.22115 -0.00000 -0.00000 -0.00000 -0.00001 1.22115 D32 -3.01193 -0.00000 -0.00000 -0.00000 -0.00001 -3.01194 D33 -3.00733 -0.00000 -0.00000 -0.00000 -0.00000 -3.00733 D34 -0.84951 -0.00000 -0.00000 -0.00000 -0.00000 -0.84951 D35 1.20059 -0.00000 -0.00000 -0.00000 -0.00000 1.20059 D36 1.16879 0.00000 -0.00000 -0.00000 -0.00000 1.16878 D37 -2.95658 0.00000 -0.00000 -0.00000 -0.00000 -2.95658 D38 -0.90648 -0.00000 -0.00000 -0.00000 -0.00000 -0.90648 D39 1.23625 0.00000 0.00000 0.00000 0.00000 1.23626 D40 -0.84485 0.00000 0.00000 -0.00000 0.00000 -0.84485 D41 -2.95512 0.00000 0.00000 -0.00000 0.00000 -2.95512 D42 -2.98973 0.00000 0.00000 -0.00000 0.00000 -2.98973 D43 1.21236 0.00000 0.00000 -0.00000 0.00000 1.21236 D44 -0.89792 0.00000 0.00000 -0.00000 0.00000 -0.89792 D45 -0.88610 -0.00000 0.00000 -0.00000 0.00000 -0.88610 D46 -2.96721 -0.00000 0.00000 -0.00000 0.00000 -2.96721 D47 1.20570 -0.00000 0.00000 -0.00000 0.00000 1.20570 D48 -3.05718 -0.00000 -0.00000 -0.00000 -0.00000 -3.05718 D49 0.07303 -0.00000 -0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 -0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 0.00000 -0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 0.00000 -0.00000 -0.00000 -0.00000 2.17427 D54 1.11578 -0.00000 -0.00000 0.00000 -0.00000 1.11578 D55 -0.98279 -0.00000 -0.00000 0.00000 -0.00000 -0.98279 D56 -3.07505 -0.00000 -0.00000 0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 -0.00000 0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 -0.00000 0.00000 -0.00000 3.13102 D59 1.03876 0.00000 -0.00000 0.00000 -0.00000 1.03876 D60 -3.12177 -0.00000 -0.00000 0.00000 -0.00000 -3.12178 D61 1.06285 -0.00000 -0.00000 0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 -0.00000 0.00000 -0.00000 -1.02942 D63 1.87914 -0.00000 -0.00001 -0.00000 -0.00001 1.87912 D64 -1.25137 -0.00000 -0.00001 -0.00000 -0.00001 -1.25139 D65 -2.23766 -0.00000 -0.00001 -0.00000 -0.00001 -2.23768 D66 0.91501 -0.00000 -0.00001 -0.00000 -0.00001 0.91500 D67 -0.15532 -0.00000 -0.00001 -0.00000 -0.00001 -0.15534 D68 2.99735 -0.00000 -0.00001 -0.00000 -0.00001 2.99734 D69 -0.00737 -0.00000 0.00000 -0.00000 0.00000 -0.00737 D70 3.12619 0.00000 0.00000 0.00000 0.00000 3.12619 D71 -3.13802 -0.00000 0.00000 -0.00000 0.00000 -3.13802 D72 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D73 -3.12840 -0.00000 -0.00000 0.00000 -0.00000 -3.12840 D74 0.01977 -0.00000 -0.00000 -0.00000 -0.00000 0.01977 D75 0.00249 0.00000 -0.00000 0.00000 -0.00000 0.00249 D76 -3.13253 -0.00000 -0.00000 -0.00000 -0.00000 -3.13253 D77 3.13663 0.00000 -0.00000 0.00000 -0.00000 3.13663 D78 -0.00260 0.00000 -0.00000 0.00000 -0.00000 -0.00260 D79 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D80 -3.13631 -0.00000 -0.00000 -0.00000 -0.00000 -3.13631 D81 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D82 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D83 3.13573 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D85 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D86 -3.12643 -0.00000 -0.00000 0.00000 -0.00000 -3.12643 D87 3.13052 0.00000 0.00000 0.00000 0.00000 3.13052 D88 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96780 -0.00000 -0.00002 0.00001 -0.00001 -2.96781 D90 0.17582 -0.00000 -0.00002 0.00001 -0.00001 0.17581 D91 0.18834 -0.00000 -0.00002 0.00001 -0.00001 0.18833 D92 -2.95122 -0.00000 -0.00002 0.00001 -0.00001 -2.95123 D93 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D94 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 -0.00000 -0.00000 0.00000 -0.00000 3.13993 D97 3.13902 -0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 0.00000 0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.656779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632817 2.627171 2 9 0 -3.562656 -1.018498 1.751309 3 9 0 -6.953595 -0.906294 -1.480979 4 8 0 -0.769910 0.275787 -1.203424 5 7 0 -2.139032 1.986197 0.764122 6 7 0 1.556388 -1.068332 0.257608 7 7 0 -1.855444 2.696736 -0.349195 8 7 0 -3.726639 3.486164 0.631566 9 7 0 8.613795 0.927594 -1.746023 10 6 0 -1.497873 -0.216082 -0.101659 11 6 0 -0.873043 -1.582437 0.305176 12 6 0 -1.382058 0.793754 1.068245 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802264 -2.536156 -0.888738 15 6 0 0.489372 -1.405812 0.914327 16 6 0 -3.934345 -0.803635 0.467657 17 6 0 -3.417776 -0.208023 -1.772167 18 6 0 2.655988 -0.964106 1.077921 19 6 0 -5.274483 -0.974170 0.158688 20 6 0 -4.752318 -0.367964 -2.134245 21 6 0 -3.261183 2.458887 1.325363 22 6 0 2.411946 -1.233506 2.402316 23 6 0 -5.660323 -0.748647 -1.156132 24 6 0 3.943138 -0.572106 0.491546 25 6 0 -2.836322 3.584685 -0.383278 26 6 0 5.139642 -0.644984 1.221757 27 6 0 3.983040 -0.109370 -0.833005 28 6 0 6.342569 -0.258815 0.652478 29 6 0 5.180581 0.277958 -1.414139 30 6 0 6.367994 0.206191 -0.671369 31 6 0 7.605737 0.603613 -1.263661 32 1 0 -1.530982 -2.008817 1.069285 33 1 0 -0.331581 1.063811 1.198870 34 1 0 -1.765729 0.383484 2.000953 35 1 0 -0.133830 -2.135172 -1.652072 36 1 0 -1.794023 -2.674809 -1.327214 37 1 0 -0.424424 -3.511164 -0.570248 38 1 0 -0.985532 1.225420 -1.277883 39 1 0 -2.686378 0.083491 -2.517742 40 1 0 -5.988706 -1.269859 0.918424 41 1 0 -5.088747 -0.202505 -3.151993 42 1 0 -3.687309 2.036019 2.224062 43 1 0 3.095247 -1.209142 3.239874 44 1 0 -2.900762 4.328124 -1.165693 45 1 0 5.137256 -1.017305 2.241173 46 1 0 3.057607 -0.056076 -1.396334 47 1 0 7.264183 -0.319527 1.222270 48 1 0 5.204257 0.637685 -2.437855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301771 0.000000 5 N 4.998348 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332751 8.687276 3.058256 4.821082 7 N 5.869765 4.596700 6.344597 2.787308 1.350838 8 N 7.094588 4.644642 5.845493 4.734549 2.188142 9 N 9.345221 12.817354 15.677278 9.421953 11.092555 10 C 3.815772 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593738 2.916478 6.358517 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110096 6.391093 2.829681 4.997057 15 C 1.749178 4.155656 7.834843 2.983024 4.293809 16 C 5.235030 1.353545 3.594940 3.737821 3.330796 17 C 6.233274 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255233 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884025 3.516323 5.730088 4.167389 1.340765 22 C 1.712524 6.013810 10.143985 5.040192 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623858 11.078869 5.079830 6.603939 25 C 7.016563 5.125751 6.190782 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453845 7.753169 27 C 4.966851 8.027622 10.984760 4.782896 6.664982 28 C 6.077123 9.994900 13.481798 7.370043 8.774401 29 C 6.285555 9.388560 12.192012 5.954221 7.825576 30 C 6.759502 10.295001 13.392455 7.158045 8.809004 31 C 8.184047 11.681365 14.639030 8.382277 10.049078 32 H 2.797424 2.360845 6.092959 3.311170 4.052529 33 H 3.241526 3.883432 7.410397 2.565956 2.075255 34 H 3.293389 2.292776 6.379760 3.357273 2.058590 35 H 4.400747 4.958509 6.931711 2.533496 5.181169 36 H 4.822399 3.917746 5.456416 3.125724 5.120323 37 H 3.893454 4.631577 7.088361 3.855031 5.911125 38 H 5.145133 4.566480 6.340602 0.976647 2.465589 39 H 6.426997 4.495224 4.501521 2.331793 3.832821 40 H 6.972942 2.577324 2.611576 5.841840 5.044374 41 H 8.347115 5.199728 2.601012 4.762147 5.369097 42 H 5.780840 3.093397 5.749188 4.832938 2.128631 43 H 2.449393 6.824943 11.106638 6.073495 6.613412 44 H 7.958238 6.126449 6.627518 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959306 8.009187 46 H 4.893371 7.393361 10.047597 3.846717 5.986945 47 H 6.780742 10.862269 14.484373 8.413384 9.692611 48 H 7.109459 9.856510 12.292797 6.111093 8.123733 6 7 8 9 10 6 N 0.000000 7 N 5.117083 0.000000 8 N 6.985245 2.255318 0.000000 9 N 7.602977 10.709153 12.825191 0.000000 10 C 3.191224 2.945104 4.383109 10.308140 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571968 2.419622 3.596779 10.385331 1.549793 13 C 4.631443 3.311421 4.125871 11.733498 1.531781 14 C 3.005305 5.365020 6.865248 10.069492 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529194 16 C 5.501121 4.152309 4.297951 12.858979 2.570162 17 C 5.440811 3.592124 4.418184 12.085074 2.544934 18 C 1.375826 5.982595 7.793719 6.859202 4.382409 19 C 6.832236 5.042154 4.744894 14.146692 3.860733 20 C 6.783159 4.579374 4.853456 13.434365 3.840038 21 C 6.065506 2.199277 1.324123 12.360962 3.507295 22 C 2.314959 6.420922 7.943115 7.768012 4.753076 23 C 7.360827 5.196047 4.986845 14.384304 4.326838 24 C 2.448988 6.709376 8.678401 5.391739 5.484820 25 C 6.430956 1.323532 1.353616 11.833106 4.039380 26 C 3.734771 7.909880 9.799267 4.832232 6.781739 27 C 2.828018 6.495860 8.632032 4.832472 5.530521 28 C 4.870192 8.771890 10.743103 3.509821 7.876743 29 C 4.212127 7.515999 9.685869 3.509862 6.824107 30 C 5.063493 8.598346 10.693806 2.592089 7.897769 31 C 6.457885 9.733004 11.845832 1.163537 9.214004 32 H 3.327940 4.925402 5.933576 10.930003 2.141519 33 H 2.999405 2.717555 4.209043 9.418636 2.165580 34 H 4.022870 3.298845 3.917526 11.048547 2.202771 35 H 2.764392 5.292331 7.051432 9.268781 2.819095 36 H 4.039515 5.460201 6.747549 11.021587 2.763156 37 H 3.252136 6.374535 7.830171 10.137772 3.497060 38 H 3.752384 1.945245 4.033686 9.615349 1.929747 39 H 5.199070 3.496011 4.751680 11.357904 2.709196 40 H 7.576658 5.867247 5.274371 15.005370 4.724257 41 H 7.518834 5.168706 5.456825 13.820765 4.711593 42 H 6.403147 3.227062 2.154185 12.973332 3.908269 43 H 3.358842 7.255800 8.682586 7.738164 5.766174 44 H 7.142388 2.102567 2.149676 12.020208 4.873405 45 H 4.093867 8.330783 10.071777 5.636194 7.082073 46 H 2.452314 5.728223 7.917438 5.653416 4.738584 47 H 5.836969 9.733187 11.646045 3.491064 8.862117 48 H 4.845922 7.644708 9.863877 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827710 4.486803 17 C 3.560903 3.635333 1.395886 3.611308 4.890578 18 C 3.665178 4.404087 5.861207 4.277686 2.217226 19 C 4.445685 4.370792 2.449858 4.851560 5.829179 20 C 4.740727 4.792097 2.440267 4.674962 6.151930 21 C 4.803779 2.523864 3.402084 5.991576 5.401065 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183379 6.522071 24 C 4.924542 5.527736 6.982610 5.318038 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153968 6.680276 8.288284 6.583082 4.722116 27 C 5.200666 5.763216 6.971319 5.365775 4.115781 28 C 7.344226 7.807088 9.382640 7.655735 5.970267 29 C 6.562277 7.035375 8.236759 6.632475 5.501298 30 C 7.522331 7.964596 9.362873 7.679865 6.298507 31 C 8.895492 9.287325 10.656646 8.982940 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188008 2.618007 34 H 2.745431 1.088792 2.861018 4.219345 3.076981 35 H 2.163972 4.187697 3.522249 1.090996 2.739845 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728874 39 H 3.745979 3.881369 2.131164 3.614704 4.907393 40 H 5.161762 5.049966 3.426967 5.636357 6.479506 41 H 5.623913 5.704603 3.426535 5.379795 7.007020 42 H 4.969450 2.862398 3.711556 6.238412 5.568327 43 H 4.949660 5.364124 7.153277 5.830694 3.498204 44 H 6.419488 4.448451 4.798543 7.183226 6.978360 45 H 6.339650 6.867106 8.570009 6.883397 4.849153 46 H 4.546969 5.148493 6.111430 4.615957 3.709013 47 H 8.285557 8.718979 10.374760 8.627710 6.868254 48 H 7.027570 7.463018 8.476433 6.967878 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439892 4.090431 6.840397 4.147335 4.709932 22 C 6.648542 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709735 1.467738 9.232388 9.085561 25 C 4.602944 4.080654 7.279565 5.198222 4.728675 26 C 9.106650 9.076558 2.508199 10.473417 10.449419 27 C 8.053491 7.460820 2.478564 9.350565 8.835530 28 C 10.293005 10.057128 3.777475 11.649526 11.440029 29 C 9.369785 8.619519 3.758545 10.646595 9.979893 30 C 10.414189 9.856197 4.267154 11.731561 11.230807 31 C 11.753778 11.065043 5.695680 13.054216 12.426722 32 H 2.755100 3.857033 4.315346 3.989171 4.830323 33 H 4.123340 4.468694 3.612844 5.446799 5.718615 34 H 2.909148 4.161199 4.713764 4.189095 5.155992 35 H 4.550841 3.809544 4.075211 5.572530 4.968496 36 H 3.362118 2.986568 5.339829 4.148938 3.837232 37 H 4.552747 4.616871 4.323529 5.521844 5.572832 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524349 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348076 4.591102 7.109980 3.980719 5.090011 43 H 7.567350 8.279025 2.219691 8.921956 9.548456 44 H 5.483710 4.605621 7.994934 5.958427 5.140000 45 H 9.245808 9.484219 2.740926 10.618047 10.833726 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234359 11.094292 4.655296 12.600711 12.476572 48 H 9.697084 8.688947 4.628184 10.915315 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860306 2.536344 9.745382 0.000000 25 C 2.089828 7.649759 5.229727 8.000332 0.000000 26 C 8.956484 3.029918 11.059129 1.403617 9.169636 27 C 7.983312 3.768199 9.669929 1.403621 7.768655 28 C 10.003536 4.411548 12.148268 2.425143 10.004865 29 C 9.139186 4.951282 10.892460 2.426007 8.733147 30 C 10.088738 5.212541 12.075890 2.799651 9.809009 31 C 11.324091 6.617391 13.335236 4.228203 10.894883 32 H 4.797870 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775300 6.101355 4.631388 3.889952 34 H 2.645771 4.497635 5.139724 5.981858 4.132603 35 H 6.304826 4.871555 5.719312 4.864149 6.452136 36 H 5.961843 5.803183 4.322921 6.375286 6.415503 37 H 6.876195 4.697750 5.948899 5.370388 7.496884 38 H 3.671092 5.579699 5.075966 5.536584 3.129197 39 H 4.554379 7.206550 3.375023 7.310001 4.103265 40 H 4.637729 8.530781 2.164090 9.965472 5.932837 41 H 5.519939 9.390087 2.146725 9.746125 5.204038 42 H 1.080769 6.922607 4.803421 8.247888 3.149725 43 H 7.584457 1.081201 9.808003 2.945851 8.443430 44 H 3.135173 8.478637 5.778310 8.578908 1.081216 45 H 9.135447 2.738617 11.322613 2.164558 9.573087 46 H 7.325283 4.029015 8.748694 2.148149 7.001415 47 H 10.886392 5.076620 13.148528 3.409852 10.947184 48 H 9.441518 5.892845 11.027412 3.411071 8.806645 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512776 8.386296 33 H 5.731909 4.911296 6.825845 6.150554 7.008396 34 H 7.024887 6.428263 8.244721 7.741138 8.563305 35 H 6.187815 4.660833 7.125687 5.841470 6.979791 36 H 7.661145 6.340361 8.715523 7.574397 8.680370 37 H 6.510384 5.573776 7.606907 6.818040 7.743765 38 H 6.874908 5.163941 7.722067 6.239968 7.448559 39 H 8.704086 6.881618 9.575456 7.946371 9.241527 40 H 11.150005 10.190681 12.375512 11.514755 12.545685 41 H 11.133078 9.363958 12.047912 10.426413 11.729342 42 H 9.279410 8.531273 10.408391 9.745090 10.622661 43 H 2.927562 4.311150 4.259441 5.312242 5.292623 44 H 9.750887 8.196875 10.477830 9.042880 10.156010 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323272 3.300969 0.000000 34 H 9.926255 2.578026 1.778472 0.000000 35 H 8.219045 3.061663 4.289577 4.727717 0.000000 36 H 9.955279 2.501189 4.743113 4.520028 1.775663 37 H 9.049624 2.483865 4.905995 4.855765 1.774300 38 H 8.613754 4.033237 2.566724 3.473949 3.486974 39 H 10.381276 4.310389 4.507693 4.621276 3.491038 40 H 13.895333 4.521076 6.125988 4.662505 6.452581 41 H 12.859454 5.808584 6.569947 6.159439 5.525954 42 H 11.905835 4.726939 3.641033 2.544233 6.711964 43 H 6.626645 5.172323 4.590769 5.263124 5.934274 44 H 11.147560 6.857715 4.779915 5.184219 7.047458 45 H 4.583081 6.842647 5.943536 7.047774 6.647656 46 H 4.597639 5.563058 4.413142 5.916024 3.817501 47 H 2.673705 8.957233 7.720738 9.090648 8.141806 48 H 2.673388 8.041607 6.637232 8.267305 6.066413 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133987 4.672334 2.394604 0.000000 40 H 4.961064 6.180682 6.006824 4.954207 0.000000 41 H 4.505255 6.274436 4.731558 2.501089 4.303193 42 H 6.195805 7.016111 4.496697 5.224838 4.234376 43 H 6.849192 5.674893 6.556674 8.261248 9.376088 44 H 7.091688 8.242647 3.647940 4.459923 6.724311 45 H 7.970153 6.712355 7.409595 9.223246 11.207162 46 H 5.513697 4.974393 4.243021 5.854092 9.416324 47 H 9.700429 8.515535 8.757592 10.637846 13.290392 48 H 7.821896 7.237606 6.324907 7.910476 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587227 0.000000 44 H 5.409184 4.166874 9.274829 0.000000 45 H 11.589706 9.337882 2.281229 10.236702 0.000000 46 H 8.334679 7.935869 4.777593 7.401119 4.298879 47 H 13.105066 11.246660 4.716160 11.429310 2.459446 48 H 10.351901 10.136506 6.332085 8.996058 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699117411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156532015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001240 -0.000001675 -0.000001390 2 9 0.000000830 -0.000001192 0.000000998 3 9 -0.000000680 0.000000884 0.000002692 4 8 -0.000000574 0.000000768 0.000000583 5 7 0.000000481 -0.000000509 0.000002356 6 7 0.000000153 -0.000000157 -0.000001376 7 7 -0.000000268 0.000000147 0.000002675 8 7 0.000000261 -0.000000435 0.000003976 9 7 -0.000000813 0.000001240 -0.000003398 10 6 -0.000000024 0.000000039 0.000000589 11 6 0.000000174 -0.000000243 -0.000000571 12 6 0.000000441 -0.000000727 0.000001191 13 6 -0.000000191 0.000000252 0.000001146 14 6 -0.000000386 0.000000574 -0.000001271 15 6 0.000000456 -0.000000638 -0.000001164 16 6 0.000000261 -0.000000384 0.000001393 17 6 -0.000000829 0.000001119 0.000001484 18 6 0.000000517 -0.000000649 -0.000001826 19 6 0.000000104 -0.000000174 0.000001876 20 6 -0.000000985 0.000001336 0.000002007 21 6 0.000000581 -0.000000941 0.000003146 22 6 0.000001197 -0.000001630 -0.000001978 23 6 -0.000000529 0.000000689 0.000002157 24 6 0.000000215 -0.000000316 -0.000002199 25 6 -0.000000195 0.000000242 0.000003785 26 6 0.000000570 -0.000000741 -0.000002799 27 6 -0.000000378 0.000000543 -0.000001908 28 6 0.000000331 -0.000000400 -0.000003075 29 6 -0.000000718 0.000000983 -0.000002241 30 6 -0.000000332 0.000000485 -0.000002791 31 6 -0.000000521 0.000000919 -0.000003182 32 1 0.000000544 -0.000000747 -0.000000584 33 1 0.000000558 -0.000000809 0.000000864 34 1 0.000000960 -0.000001350 0.000001131 35 1 -0.000000738 0.000001077 -0.000001326 36 1 -0.000000591 0.000000835 -0.000000892 37 1 -0.000000213 0.000000356 -0.000002082 38 1 -0.000000601 0.000000811 0.000001287 39 1 -0.000001165 0.000001609 0.000001338 40 1 0.000000449 -0.000000684 0.000002002 41 1 -0.000001463 0.000001999 0.000002289 42 1 0.000001023 -0.000001530 0.000003135 43 1 0.000001541 -0.000002123 -0.000002219 44 1 -0.000000584 0.000000705 0.000004248 45 1 0.000001072 -0.000001430 -0.000003054 46 1 -0.000000637 0.000000949 -0.000001433 47 1 0.000000590 -0.000000738 -0.000003597 48 1 -0.000001133 0.000001659 -0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000017 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= -3.96D-11 DEPred=-1.66D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.28217975D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89644 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 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2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07533 -0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 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-0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? 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=-6.448929D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632825 2.627170 2 9 0 -3.562656 -1.018491 1.751312 3 9 0 -6.953597 -0.906291 -1.480974 4 8 0 -0.769911 0.275782 -1.203427 5 7 0 -2.139027 1.986198 0.764119 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855439 2.696734 -0.349200 8 7 0 -3.726632 3.486166 0.631562 9 7 0 8.613791 0.927608 -1.746018 10 6 0 -1.497872 -0.216084 -0.101660 11 6 0 -0.873045 -1.582439 0.305176 12 6 0 -1.382054 0.793754 1.068242 13 6 0 -2.971756 -0.418651 -0.466333 14 6 0 -0.802267 -2.536159 -0.888737 15 6 0 0.489371 -1.405815 0.914327 16 6 0 -3.934345 -0.803631 0.467659 17 6 0 -3.417776 -0.208027 -1.772167 18 6 0 2.655987 -0.964110 1.077920 19 6 0 -5.274484 -0.974164 0.158692 20 6 0 -4.752320 -0.367966 -2.134244 21 6 0 -3.261177 2.458889 1.325360 22 6 0 2.411947 -1.233516 2.402315 23 6 0 -5.660324 -0.748644 -1.156129 24 6 0 3.943137 -0.572107 0.491546 25 6 0 -2.836316 3.584685 -0.383282 26 6 0 5.139641 -0.644986 1.221757 27 6 0 3.983038 -0.109366 -0.833003 28 6 0 6.342568 -0.258814 0.652479 29 6 0 5.180578 0.277966 -1.414136 30 6 0 6.367992 0.206197 -0.671366 31 6 0 7.605734 0.603623 -1.263657 32 1 0 -1.530983 -2.008818 1.069285 33 1 0 -0.331577 1.063809 1.198865 34 1 0 -1.765724 0.383486 2.000951 35 1 0 -0.133832 -2.135177 -1.652072 36 1 0 -1.794025 -2.674812 -1.327214 37 1 0 -0.424427 -3.511167 -0.570247 38 1 0 -0.985531 1.225415 -1.277887 39 1 0 -2.686379 0.083483 -2.517743 40 1 0 -5.988707 -1.269849 0.918430 41 1 0 -5.088749 -0.202510 -3.151992 42 1 0 -3.687303 2.036022 2.224060 43 1 0 3.095248 -1.209155 3.239872 44 1 0 -2.900756 4.328123 -1.165698 45 1 0 5.137256 -1.017312 2.241171 46 1 0 3.057604 -0.056070 -1.396331 47 1 0 7.264182 -0.319527 1.222270 48 1 0 5.204253 0.637697 -2.437850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266737 6.301770 0.000000 5 N 4.998352 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332751 8.687275 3.058256 4.821078 7 N 5.869770 4.596698 6.344597 2.787308 1.350838 8 N 7.094592 4.644638 5.845493 4.734549 2.188142 9 N 9.345221 12.817350 15.677277 9.421950 11.092543 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593742 2.916477 6.358518 2.409044 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952741 4.110100 6.391094 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983025 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255232 9.944617 4.298681 5.638701 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884029 3.516319 5.730089 4.167389 1.340765 22 C 1.712524 6.013810 10.143985 5.040195 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623857 11.078869 5.079830 6.603934 25 C 7.016568 5.125747 6.190783 3.986416 2.087559 26 C 4.702747 8.726391 12.394331 6.453846 7.753165 27 C 4.966850 8.027620 10.984760 4.782894 6.664973 28 C 6.077123 9.994898 13.481797 7.370043 8.774394 29 C 6.285555 9.388557 12.192012 5.954219 7.825566 30 C 6.759502 10.294998 13.392454 7.158043 8.808995 31 C 8.184047 11.681362 14.639030 8.382275 10.049068 32 H 2.797424 2.360848 6.092958 3.311170 4.052530 33 H 3.241532 3.883432 7.410397 2.565956 2.075255 34 H 3.293391 2.292776 6.379762 3.357273 2.058590 35 H 4.400745 4.958512 6.931712 2.533495 5.181169 36 H 4.822398 3.917751 5.456418 3.125722 5.120324 37 H 3.893451 4.631582 7.088361 3.855030 5.911126 38 H 5.145138 4.566479 6.340602 0.976647 2.465590 39 H 6.426998 4.495224 4.501521 2.331792 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199729 2.601012 4.762146 5.369099 42 H 5.780843 3.093393 5.749188 4.832938 2.128631 43 H 2.449393 6.824943 11.106638 6.073499 6.613416 44 H 7.958243 6.126446 6.627519 4.578580 3.128744 45 H 4.435290 8.713691 12.651301 6.959308 8.009185 46 H 4.893371 7.393358 10.047596 3.846714 5.986934 47 H 6.780742 10.862267 14.484373 8.413385 9.692606 48 H 7.109459 9.856507 12.292796 6.111090 8.123720 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709141 12.825177 0.000000 10 C 3.191222 2.945104 4.383109 10.308137 0.000000 11 C 2.483688 4.438989 5.825826 10.025357 1.556551 12 C 3.571964 2.419622 3.596779 10.385321 1.549793 13 C 4.631442 3.311421 4.125871 11.733495 1.531781 14 C 3.005307 5.365020 6.865247 10.069497 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501121 4.152308 4.297949 12.858977 2.570162 17 C 5.440810 3.592126 4.418186 12.085072 2.544934 18 C 1.375826 5.982594 7.793717 6.859202 4.382409 19 C 6.832236 5.042153 4.744891 14.146690 3.860733 20 C 6.783159 4.579376 4.853457 13.434365 3.840038 21 C 6.065502 2.199277 1.324123 12.360949 3.507295 22 C 2.314959 6.420925 7.943117 7.768011 4.753077 23 C 7.360826 5.196048 4.986845 14.384302 4.326838 24 C 2.448988 6.709371 8.678395 5.391739 5.484818 25 C 6.430953 1.323532 1.353616 11.833092 4.039380 26 C 3.734771 7.909876 9.799263 4.832232 6.781738 27 C 2.828018 6.495851 8.632023 4.832472 5.530518 28 C 4.870192 8.771884 10.743096 3.509821 7.876741 29 C 4.212127 7.515988 9.685857 3.509862 6.824103 30 C 5.063493 8.598336 10.693795 2.592089 7.897766 31 C 6.457886 9.732993 11.845819 1.163537 9.214001 32 H 3.327940 4.925403 5.933576 10.930003 2.141519 33 H 2.999400 2.717555 4.209044 9.418625 2.165580 34 H 4.022865 3.298845 3.917527 11.048537 2.202772 35 H 2.764394 5.292331 7.051432 9.268786 2.819095 36 H 4.039517 5.460201 6.747549 11.021591 2.763156 37 H 3.252139 6.374535 7.830171 10.137779 3.497060 38 H 3.752382 1.945245 4.033686 9.615343 1.929747 39 H 5.199068 3.496014 4.751683 11.357903 2.709196 40 H 7.576657 5.867246 5.274368 15.005368 4.724257 41 H 7.518833 5.168709 5.456828 13.820765 4.711593 42 H 6.403143 3.227062 2.154185 12.973320 3.908269 43 H 3.358842 7.255805 8.682590 7.738163 5.766176 44 H 7.142385 2.102567 2.149676 12.020194 4.873405 45 H 4.093867 8.330783 10.071776 5.636194 7.082072 46 H 2.452314 5.728212 7.917427 5.653417 4.738580 47 H 5.836969 9.733182 11.646039 3.491064 8.862115 48 H 4.845922 7.644694 9.863862 3.491079 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486803 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404084 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851563 5.829179 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402083 5.991576 5.401065 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074315 5.062649 2.795194 5.183380 6.522071 24 C 4.924542 5.527731 6.982609 5.318039 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153968 6.680272 8.288283 6.583083 4.722116 27 C 5.200667 5.763208 6.971317 5.365778 4.115781 28 C 7.344227 7.807083 9.382639 7.655737 5.970267 29 C 6.562278 7.035366 8.236757 6.632479 5.501298 30 C 7.522331 7.964588 9.362872 7.679868 6.298507 31 C 8.895493 9.287316 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618007 34 H 2.745431 1.088792 2.861019 4.219345 3.076979 35 H 2.163972 4.187696 3.522250 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479506 41 H 5.623911 5.704604 3.426535 5.379793 7.007019 42 H 4.969450 2.862398 3.711556 6.238412 5.568326 43 H 4.949660 5.364126 7.153278 5.830693 3.498204 44 H 6.419488 4.448450 4.798543 7.183226 6.978360 45 H 6.339650 6.867104 8.570008 6.883397 4.849153 46 H 4.546969 5.148484 6.111427 4.615961 3.709013 47 H 8.285557 8.718974 10.374759 8.627711 6.868254 48 H 7.027570 7.463007 8.476431 6.967883 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439890 4.090433 6.840394 4.147333 4.709934 22 C 6.648542 7.243176 1.373374 8.011387 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709734 1.467738 9.232387 9.085561 25 C 4.602943 4.080657 7.279564 5.198221 4.728677 26 C 9.106649 9.076558 2.508199 10.473416 10.449419 27 C 8.053489 7.460819 2.478564 9.350564 8.835529 28 C 10.293004 10.057127 3.777475 11.649525 11.440029 29 C 9.369783 8.619517 3.758545 10.646593 9.979892 30 C 10.414187 9.856196 4.267154 11.731559 11.230806 31 C 11.753776 11.065041 5.695680 13.054214 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612841 5.446800 5.718615 34 H 2.909149 4.161200 4.713760 4.189096 5.155994 35 H 4.550843 3.809543 4.075211 5.572532 4.968496 36 H 3.362121 2.986567 5.339830 4.148941 3.837231 37 H 4.552750 4.616870 4.323530 5.521846 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651570 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348074 4.591103 7.109977 3.980717 5.090013 43 H 7.567351 8.279027 2.219691 8.921956 9.548457 44 H 5.483708 4.605624 7.994933 5.958426 5.140002 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274659 6.488058 2.666037 8.525531 7.850905 47 H 11.234358 11.094292 4.655296 12.600709 12.476571 48 H 9.697082 8.688946 4.628184 10.915313 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711896 8.835110 0.000000 24 C 7.860301 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229728 8.000327 0.000000 26 C 8.956479 3.029917 11.059128 1.403617 9.169632 27 C 7.983302 3.768199 9.669928 1.403621 7.768645 28 C 10.003529 4.411547 12.148268 2.425143 10.004859 29 C 9.139174 4.951282 10.892459 2.426007 8.733135 30 C 10.088728 5.212541 12.075889 2.799651 9.808999 31 C 11.324080 6.617391 13.335235 4.228203 10.894870 32 H 4.797870 4.233764 4.857156 5.688929 5.924620 33 H 3.247277 3.775303 6.101355 4.631382 3.889952 34 H 2.645771 4.497635 5.139726 5.981852 4.132603 35 H 6.304826 4.871554 5.719313 4.864151 6.452136 36 H 5.961843 5.803182 4.322922 6.375287 6.415503 37 H 6.876195 4.697748 5.948899 5.370391 7.496885 38 H 3.671093 5.579703 5.075965 5.536583 3.129198 39 H 4.554381 7.206551 3.375023 7.310000 4.103269 40 H 4.637726 8.530781 2.164090 9.965471 5.932834 41 H 5.519941 9.390087 2.146725 9.746125 5.204042 42 H 1.080769 6.922608 4.803421 8.247882 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478641 5.778310 8.578904 1.081216 45 H 9.135445 2.738617 11.322613 2.164558 9.573086 46 H 7.325273 4.029015 8.748693 2.148149 7.001404 47 H 10.886386 5.076620 13.148527 3.409852 10.947179 48 H 9.441504 5.892844 11.027411 3.411071 8.806630 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731904 4.911285 6.825839 6.150543 7.008386 34 H 7.024881 6.428255 8.244715 7.741128 8.563296 35 H 6.187817 4.660837 7.125689 5.841475 6.979794 36 H 7.661147 6.340364 8.715525 7.574401 8.680373 37 H 6.510385 5.573782 7.606910 6.818047 7.743770 38 H 6.874907 5.163936 7.722065 6.239962 7.448555 39 H 8.704086 6.881617 9.575456 7.946369 9.241526 40 H 11.150004 10.190679 12.375511 11.514753 12.545684 41 H 11.133078 9.363958 12.047912 10.426413 11.729342 42 H 9.279405 8.531263 10.408384 9.745079 10.622651 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750884 8.196866 10.477824 9.042868 10.156000 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323262 3.300970 0.000000 34 H 9.926246 2.578027 1.778472 0.000000 35 H 8.219050 3.061663 4.289575 4.727717 0.000000 36 H 9.955283 2.501189 4.743113 4.520030 1.775663 37 H 9.049630 2.483865 4.905995 4.855765 1.774300 38 H 8.613748 4.033237 2.566724 3.473950 3.486973 39 H 10.381275 4.310387 4.507694 4.621277 3.491036 40 H 13.895331 4.521077 6.125988 4.662506 6.452583 41 H 12.859454 5.808582 6.569947 6.159441 5.525954 42 H 11.905823 4.726939 3.641033 2.544233 6.711964 43 H 6.626645 5.172323 4.590774 5.263124 5.934273 44 H 11.147548 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842646 5.943534 7.047770 6.647656 46 H 4.597639 5.563059 4.413130 5.916015 3.817506 47 H 2.673705 8.957233 7.720733 9.090642 8.141808 48 H 2.673388 8.041607 6.637219 8.267295 6.066418 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961068 6.180686 6.006823 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195806 7.016112 4.496698 5.224840 4.234373 43 H 6.849191 5.674890 6.556679 8.261250 9.376088 44 H 7.091688 8.242647 3.647940 4.459927 6.724308 45 H 7.970153 6.712355 7.409596 9.223246 11.207162 46 H 5.513701 4.974400 4.243015 5.854091 9.416322 47 H 9.700430 8.515538 8.757591 10.637846 13.290391 48 H 7.821901 7.237614 6.324899 7.910475 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587229 0.000000 44 H 5.409188 4.166874 9.274835 0.000000 45 H 11.589706 9.337879 2.281228 10.236702 0.000000 46 H 8.334678 7.935859 4.777593 7.401108 4.298879 47 H 13.105066 11.246654 4.716159 11.429305 2.459446 48 H 10.351900 10.136493 6.332084 8.996043 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700093548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157508163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2266 83. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001253 -0.000001766 -0.000001386 2 9 0.000000848 -0.000001212 0.000000964 3 9 -0.000000672 0.000000881 0.000002693 4 8 -0.000000507 0.000000803 0.000000610 5 7 0.000000498 -0.000000582 0.000002176 6 7 0.000000117 -0.000000192 -0.000001357 7 7 -0.000000215 0.000000273 0.000002802 8 7 0.000000312 -0.000000335 0.000003966 9 7 -0.000000785 0.000001233 -0.000003418 10 6 -0.000000050 0.000000074 0.000000556 11 6 0.000000211 -0.000000223 -0.000000569 12 6 0.000000484 -0.000000736 0.000001193 13 6 -0.000000197 0.000000262 0.000001179 14 6 -0.000000382 0.000000574 -0.000001259 15 6 0.000000453 -0.000000578 -0.000001191 16 6 0.000000278 -0.000000378 0.000001473 17 6 -0.000000861 0.000001119 0.000001427 18 6 0.000000573 -0.000000721 -0.000001841 19 6 0.000000058 -0.000000189 0.000001835 20 6 -0.000000996 0.000001343 0.000002019 21 6 0.000000542 -0.000000954 0.000003217 22 6 0.000001156 -0.000001505 -0.000001972 23 6 -0.000000515 0.000000685 0.000002158 24 6 0.000000184 -0.000000297 -0.000002205 25 6 -0.000000253 0.000000088 0.000003700 26 6 0.000000599 -0.000000743 -0.000002821 27 6 -0.000000352 0.000000564 -0.000001884 28 6 0.000000335 -0.000000348 -0.000003162 29 6 -0.000000645 0.000000966 -0.000002213 30 6 -0.000000274 0.000000499 -0.000002815 31 6 -0.000000686 0.000000870 -0.000003095 32 1 0.000000511 -0.000000739 -0.000000574 33 1 0.000000557 -0.000000817 0.000000876 34 1 0.000000941 -0.000001356 0.000001127 35 1 -0.000000741 0.000001072 -0.000001320 36 1 -0.000000592 0.000000836 -0.000000895 37 1 -0.000000215 0.000000354 -0.000002087 38 1 -0.000000612 0.000000793 0.000001303 39 1 -0.000001174 0.000001622 0.000001341 40 1 0.000000453 -0.000000692 0.000002005 41 1 -0.000001456 0.000002006 0.000002299 42 1 0.000001003 -0.000001561 0.000003162 43 1 0.000001528 -0.000002110 -0.000002210 44 1 -0.000000585 0.000000715 0.000004257 45 1 0.000001079 -0.000001426 -0.000003043 46 1 -0.000000642 0.000000933 -0.000001448 47 1 0.000000572 -0.000000738 -0.000003592 48 1 -0.000001137 0.000001635 -0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.49184801D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 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D47 1.20570 -0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 -3.05718 -0.00000 0.00000 -0.00000 -0.00000 -3.05719 D49 0.07303 -0.00000 0.00000 -0.00000 -0.00000 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 -0.00000 -0.00000 -0.95595 D53 2.17427 -0.00000 0.00000 -0.00000 -0.00000 2.17426 D54 1.11578 -0.00000 0.00000 -0.00000 -0.00000 1.11577 D55 -0.98279 -0.00000 0.00000 -0.00000 -0.00000 -0.98279 D56 -3.07506 -0.00000 0.00000 -0.00000 -0.00000 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00000 -0.00000 -1.05360 D58 3.13102 0.00000 0.00000 -0.00000 -0.00000 3.13102 D59 1.03876 0.00000 0.00000 -0.00000 -0.00000 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00000 -0.00000 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00000 -0.00000 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00002 -0.00002 1.87911 D64 -1.25138 -0.00000 0.00000 -0.00002 -0.00002 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-0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 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=-7.209289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632789 2.627176 2 9 0 -3.562661 -1.018516 1.751301 3 9 0 -6.953586 -0.906306 -1.481004 4 8 0 -0.769907 0.275808 -1.203406 5 7 0 -2.139050 1.986198 0.764142 6 7 0 1.556393 -1.068326 0.257609 7 7 0 -1.855458 2.696746 -0.349168 8 7 0 -3.726670 3.486150 0.631578 9 7 0 8.613808 0.927546 -1.746044 10 6 0 -1.497874 -0.216072 -0.101649 11 6 0 -0.873040 -1.582426 0.305179 12 6 0 -1.382071 0.793757 1.068262 13 6 0 -2.971754 -0.418646 -0.466334 14 6 0 -0.802257 -2.536139 -0.888740 15 6 0 0.489375 -1.405799 0.914330 16 6 0 -3.934346 -0.803644 0.467648 17 6 0 -3.417769 -0.208009 -1.772168 18 6 0 2.655993 -0.964096 1.077921 19 6 0 -5.274481 -0.974185 0.158671 20 6 0 -4.752309 -0.367955 -2.134254 21 6 0 -3.261212 2.458873 1.325374 22 6 0 2.411949 -1.233484 2.402319 23 6 0 -5.660315 -0.748653 -1.156149 24 6 0 3.943144 -0.572106 0.491543 25 6 0 -2.836344 3.584686 -0.383255 26 6 0 5.139644 -0.644960 1.221762 27 6 0 3.983051 -0.109405 -0.833020 28 6 0 6.342574 -0.258804 0.652478 29 6 0 5.180594 0.277911 -1.414159 30 6 0 6.368004 0.206166 -0.671381 31 6 0 7.605749 0.603576 -1.263679 32 1 0 -1.530976 -2.008813 1.069285 33 1 0 -0.331597 1.063819 1.198894 34 1 0 -1.765745 0.383480 2.000965 35 1 0 -0.133828 -2.135147 -1.652075 36 1 0 -1.794016 -2.674797 -1.327215 37 1 0 -0.424409 -3.511146 -0.570257 38 1 0 -0.985534 1.225441 -1.277861 39 1 0 -2.686370 0.083515 -2.517736 40 1 0 -5.988706 -1.269885 0.918402 41 1 0 -5.088734 -0.202489 -3.152002 42 1 0 -3.687344 2.035994 2.224065 43 1 0 3.095249 -1.209116 3.239876 44 1 0 -2.900783 4.328130 -1.165666 45 1 0 5.137255 -1.017252 2.241188 46 1 0 3.057621 -0.056128 -1.396355 47 1 0 7.264185 -0.319497 1.222276 48 1 0 5.204273 0.637611 -2.437885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545599 4.266737 6.301772 0.000000 5 N 4.998335 3.468351 6.048719 2.944696 0.000000 6 N 2.562171 5.332758 8.687275 3.058257 4.821099 7 N 5.869748 4.596704 6.344599 2.787307 1.350838 8 N 7.094577 4.644642 5.845481 4.734545 2.188142 9 N 9.345222 12.817371 15.677277 9.421960 11.092599 10 C 3.815764 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105371 6.373431 2.395725 3.814251 12 C 3.593725 2.916479 6.358517 2.409044 1.444791 13 C 4.998395 2.372113 4.137916 2.423566 2.826790 14 C 3.952749 4.110088 6.391085 2.829683 4.997056 15 C 1.749178 4.155660 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737822 3.330798 17 C 6.233271 3.618390 3.615853 2.751134 3.589225 18 C 2.536732 6.255242 9.944618 4.298675 5.638717 19 C 6.554762 2.338538 2.347879 4.869181 4.354468 20 C 7.394408 4.115340 2.358427 4.140100 4.557615 21 C 5.884016 3.516322 5.730079 4.167385 1.340765 22 C 1.712524 6.013817 10.143987 5.040181 5.810471 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623870 11.078870 5.079829 6.603963 25 C 7.016548 5.125753 6.190778 3.986412 2.087559 26 C 4.702747 8.726401 12.394331 6.453840 7.753180 27 C 4.966851 8.027638 10.984760 4.782906 6.665029 28 C 6.077124 9.994911 13.481797 7.370041 8.774420 29 C 6.285556 9.388577 12.192012 5.954233 7.825627 30 C 6.759503 10.295016 13.392454 7.158050 8.809042 31 C 8.184048 11.681381 14.639030 8.382284 10.049120 32 H 2.797427 2.360843 6.092963 3.311170 4.052528 33 H 3.241508 3.883433 7.410397 2.565954 2.075255 34 H 3.293381 2.292779 6.379761 3.357273 2.058591 35 H 4.400754 4.958500 6.931696 2.533496 5.181168 36 H 4.822404 3.917733 5.456406 3.125732 5.120322 37 H 3.893466 4.631572 7.088356 3.855031 5.911125 38 H 5.145118 4.566481 6.340603 0.976647 2.465589 39 H 6.426993 4.495224 4.501521 2.331795 3.832817 40 H 6.972948 2.577325 2.611576 5.841840 5.044376 41 H 8.347114 5.199728 2.601012 4.762148 5.369094 42 H 5.780835 3.093394 5.749174 4.832934 2.128631 43 H 2.449392 6.824951 11.106641 6.073483 6.613409 44 H 7.958222 6.126451 6.627515 4.578577 3.128744 45 H 4.435290 8.713698 12.651303 6.959296 8.009183 46 H 4.893372 7.393379 10.047597 3.846736 5.987005 47 H 6.780743 10.862278 14.484373 8.413380 9.692624 48 H 7.109460 9.856529 12.292796 6.111111 8.123796 6 7 8 9 10 6 N 0.000000 7 N 5.117096 0.000000 8 N 6.985261 2.255318 0.000000 9 N 7.602976 10.709195 12.825247 0.000000 10 C 3.191230 2.945105 4.383105 10.308153 0.000000 11 C 2.483687 4.438990 5.825823 10.025356 1.556551 12 C 3.571986 2.419622 3.596779 10.385366 1.549793 13 C 4.631446 3.311422 4.125863 11.733505 1.531781 14 C 3.005299 5.365021 6.865240 10.069477 2.546783 15 C 1.297573 4.891374 6.464221 8.861631 2.529194 16 C 5.501125 4.152312 4.297946 12.858990 2.570162 17 C 5.440811 3.592123 4.418171 12.085074 2.544934 18 C 1.375826 5.982602 7.793735 6.859202 4.382412 19 C 6.832239 5.042158 4.744887 14.146699 3.860733 20 C 6.783158 4.579374 4.853441 13.434363 3.840038 21 C 6.065524 2.199277 1.324123 12.361015 3.507291 22 C 2.314959 6.420915 7.943117 7.768013 4.753073 23 C 7.360827 5.196050 4.986834 14.384305 4.326838 24 C 2.448988 6.709394 8.678428 5.391740 5.484826 25 C 6.430969 1.323532 1.353616 11.833156 4.039377 26 C 3.734772 7.909885 9.799282 4.832232 6.781741 27 C 2.828016 6.495905 8.632084 4.832472 5.530536 28 C 4.870193 8.771904 10.743128 3.509821 7.876748 29 C 4.212125 7.516049 9.685928 3.509862 6.824122 30 C 5.063493 8.598380 10.693851 2.592089 7.897780 31 C 6.457885 9.733043 11.845884 1.163537 9.214016 32 H 3.327939 4.925402 5.933573 10.930001 2.141519 33 H 2.999427 2.717554 4.209045 9.418678 2.165580 34 H 4.022888 3.298845 3.917527 11.048584 2.202772 35 H 2.764388 5.292330 7.051423 9.268768 2.819093 36 H 4.039511 5.460204 6.747540 11.021574 2.763157 37 H 3.252123 6.374535 7.830165 10.137743 3.497060 38 H 3.752389 1.945245 4.033682 9.615368 1.929747 39 H 5.199068 3.496009 4.751666 11.357901 2.709197 40 H 7.576661 5.867252 5.274367 15.005379 4.724256 41 H 7.518831 5.168705 5.456808 13.820758 4.711593 42 H 6.403166 3.227062 2.154186 12.973387 3.908264 43 H 3.358842 7.255791 8.682588 7.738167 5.766170 44 H 7.142399 2.102567 2.149676 12.020259 4.873403 45 H 4.093870 8.330772 10.071776 5.636194 7.082071 46 H 2.452310 5.728285 7.917503 5.653417 4.738605 47 H 5.836970 9.733193 11.646063 3.491064 8.862119 48 H 4.845920 7.644774 9.863951 3.491079 7.148815 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162988 3.070266 1.395396 3.827702 4.486805 17 C 3.560904 3.635332 1.395886 3.611306 4.890577 18 C 3.665178 4.404100 5.861209 4.277683 2.217227 19 C 4.445684 4.370793 2.449858 4.851552 5.829181 20 C 4.740728 4.792096 2.440266 4.674958 6.151929 21 C 4.803776 2.523864 3.402076 5.991569 5.401070 22 C 3.912915 4.503776 6.154461 4.781119 2.437231 23 C 5.074314 5.062648 2.795194 5.183372 6.522071 24 C 4.924541 5.527758 6.982614 5.318030 3.578032 25 C 5.570238 3.465703 4.006483 6.469739 6.135884 26 C 6.153969 6.680288 8.288285 6.583082 4.722117 27 C 5.200664 5.763255 6.971327 5.365755 4.115780 28 C 7.344227 7.807106 9.382643 7.655731 5.970268 29 C 6.562275 7.035416 8.236768 6.632454 5.501297 30 C 7.522330 7.964627 9.362880 7.679852 6.298507 31 C 8.895492 9.287358 10.656653 8.982926 7.708701 32 H 1.094781 2.806524 2.638674 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618011 34 H 2.745433 1.088792 2.861019 4.219346 3.076989 35 H 2.163972 4.187698 3.522241 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745981 3.881368 2.131164 3.614705 4.907391 40 H 5.161760 5.049967 3.426967 5.636347 6.479508 41 H 5.623913 5.704602 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711547 6.238404 5.568333 43 H 4.949659 5.364122 7.153277 5.830697 3.498204 44 H 6.419486 4.448450 4.798540 7.183222 6.978359 45 H 6.339653 6.867105 8.570008 6.883406 4.849156 46 H 4.546965 5.148543 6.111441 4.615927 3.709010 47 H 8.285558 8.718991 10.374762 8.627710 6.868255 48 H 7.027567 7.463068 8.476445 6.967851 6.135399 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620478 6.751685 0.000000 19 C 1.385826 2.786134 7.983579 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439887 4.090420 6.840414 4.147329 4.709920 22 C 6.648546 7.243172 1.373374 8.011391 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880928 7.709734 1.467738 9.232393 9.085559 25 C 4.602943 4.080646 7.279575 5.198221 4.728667 26 C 9.106655 9.076556 2.508199 10.473421 10.449417 27 C 8.053501 7.460822 2.478564 9.350572 8.835529 28 C 10.293012 10.057126 3.777475 11.649531 11.440027 29 C 9.369796 8.619521 3.758545 10.646602 9.979892 30 C 10.414198 9.856197 4.267154 11.731567 11.230805 31 C 11.753788 11.065043 5.695680 13.054222 12.426720 32 H 2.755102 3.857038 4.315346 3.989173 4.830328 33 H 4.123341 4.468692 3.612861 5.446800 5.718614 34 H 2.909150 4.161199 4.713781 4.189096 5.155992 35 H 4.550831 3.809534 4.075210 5.572517 4.968483 36 H 3.362106 2.986569 5.339827 4.148924 3.837229 37 H 4.552743 4.616871 4.323520 5.521838 5.572831 38 H 3.982396 2.866162 4.858446 5.029617 4.178625 39 H 3.355148 1.084345 6.524345 3.870427 2.149183 40 H 2.154288 3.869944 8.651576 1.083857 3.414801 41 H 3.846540 2.167048 8.857374 3.404493 1.084607 42 H 3.348068 4.591090 7.110000 3.980708 5.089997 43 H 7.567355 8.279022 2.219692 8.921962 9.548455 44 H 5.483710 4.605614 7.994942 5.958427 5.139993 45 H 9.245811 9.484215 2.740927 10.618050 10.833723 46 H 7.274674 6.488064 2.666037 8.525541 7.850906 47 H 11.234364 11.094289 4.655296 12.600715 12.476568 48 H 9.697097 8.688951 4.628184 10.915323 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711886 8.835112 0.000000 24 C 7.860335 2.536345 9.745383 0.000000 25 C 2.089828 7.649756 5.229723 8.000353 0.000000 26 C 8.956501 3.029917 11.059129 1.403617 9.169644 27 C 7.983362 3.768200 9.669931 1.403621 7.768703 28 C 10.003563 4.411548 12.148269 2.425143 10.004883 29 C 9.139241 4.951284 10.892462 2.426007 8.733202 30 C 10.088782 5.212542 12.075891 2.799651 9.809049 31 C 11.324141 6.617392 13.335237 4.228203 10.894929 32 H 4.797867 4.233765 4.857161 5.688928 5.924618 33 H 3.247279 3.775298 6.101354 4.631415 3.889952 34 H 2.645771 4.497642 5.139725 5.981882 4.132604 35 H 6.304820 4.871558 5.719298 4.864144 6.452130 36 H 5.961834 5.803184 4.322912 6.375280 6.415500 37 H 6.876190 4.697752 5.948895 5.370372 7.496881 38 H 3.671089 5.579688 5.075967 5.536590 3.129194 39 H 4.554367 7.206544 3.375023 7.309997 4.103254 40 H 4.637725 8.530788 2.164090 9.965478 5.932838 41 H 5.519925 9.390084 2.146725 9.746120 5.204029 42 H 1.080769 6.922618 4.803408 8.247919 3.149725 43 H 7.584462 1.081201 9.808006 2.945852 8.443424 44 H 3.135173 8.478631 5.778307 8.578927 1.081216 45 H 9.135449 2.738616 11.322614 2.164559 9.573078 46 H 7.325345 4.029017 8.748697 2.148149 7.001479 47 H 10.886412 5.076620 13.148528 3.409852 10.947194 48 H 9.441586 5.892846 11.027414 3.411071 8.806718 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134412 8.076450 7.512774 8.386295 33 H 5.731922 4.911345 6.825866 6.150605 7.008434 34 H 7.024902 6.428302 8.244742 7.741178 8.563337 35 H 6.187819 4.660813 7.125686 5.841449 6.979780 36 H 7.661146 6.340345 8.715521 7.574380 8.680359 37 H 6.510380 5.573742 7.606896 6.818004 7.743740 38 H 6.874905 5.163965 7.722069 6.239994 7.448574 39 H 8.704080 6.881618 9.575451 7.946370 9.241524 40 H 11.150011 10.190689 12.375519 11.514764 12.545694 41 H 11.133073 9.363954 12.047906 10.426408 11.729336 42 H 9.279432 8.531323 10.408421 9.745145 10.622707 43 H 2.927560 4.311153 4.259441 5.312246 5.292625 44 H 9.750893 8.196923 10.477846 9.042935 10.156048 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323313 3.300966 0.000000 34 H 9.926290 2.578024 1.778472 0.000000 35 H 8.219033 3.061663 4.289582 4.727719 0.000000 36 H 9.955267 2.501187 4.743115 4.520026 1.775663 37 H 9.049597 2.483866 4.905997 4.855767 1.774300 38 H 8.613771 4.033237 2.566723 3.473950 3.486974 39 H 10.381273 4.310394 4.507692 4.621276 3.491031 40 H 13.895342 4.521078 6.125989 4.662506 6.452567 41 H 12.859448 5.808590 6.569945 6.159439 5.525942 42 H 11.905886 4.726935 3.641036 2.544233 6.711956 43 H 6.626648 5.172324 4.590764 5.263129 5.934278 44 H 11.147606 6.857713 4.779915 5.184219 7.047452 45 H 4.583081 6.842650 5.943533 7.047778 6.647669 46 H 4.597639 5.563055 4.413206 5.916070 3.817467 47 H 2.673705 8.957234 7.720752 9.090663 8.141810 48 H 2.673388 8.041603 6.637293 8.267353 6.066383 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983457 4.821910 0.000000 39 H 3.133995 4.672336 2.394604 0.000000 40 H 4.961048 6.180676 6.006826 4.954207 0.000000 41 H 4.505255 6.274435 4.731558 2.501089 4.303193 42 H 6.195792 7.016106 4.496694 5.224826 4.234367 43 H 6.849194 5.674897 6.556661 8.261242 9.376096 44 H 7.091686 8.242644 3.647937 4.459912 6.724313 45 H 7.970162 6.712365 7.409583 9.223240 11.207168 46 H 5.513673 4.974346 4.243060 5.854094 9.416333 47 H 9.700430 8.515531 8.757590 10.637840 13.290399 48 H 7.821872 7.237560 6.324944 7.910477 11.840017 41 42 43 44 45 41 H 0.000000 42 H 5.989725 0.000000 43 H 10.432976 7.587238 0.000000 44 H 5.409174 4.166875 9.274820 0.000000 45 H 11.589702 9.337889 2.281223 10.236690 0.000000 46 H 8.334675 7.935928 4.777597 7.401182 4.298879 47 H 13.105060 11.246684 4.716159 11.429316 2.459446 48 H 10.351895 10.136573 6.332089 8.996133 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695803012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153217343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001256 -0.000001723 -0.000001471 2 9 0.000000817 -0.000001201 0.000001101 3 9 -0.000000659 0.000000879 0.000002704 4 8 -0.000000682 0.000000676 0.000000502 5 7 0.000000019 -0.000000467 0.000002582 6 7 0.000000216 -0.000000121 -0.000001522 7 7 -0.000000012 0.000000056 0.000002410 8 7 0.000000231 -0.000000762 0.000004245 9 7 -0.000000865 0.000001217 -0.000003386 10 6 0.000000037 -0.000000079 0.000000628 11 6 0.000000078 -0.000000144 -0.000000623 12 6 0.000000534 -0.000000705 0.000001183 13 6 -0.000000225 0.000000293 0.000001025 14 6 -0.000000369 0.000000489 -0.000001322 15 6 0.000000450 -0.000000650 -0.000000943 16 6 0.000000118 -0.000000367 0.000001194 17 6 -0.000000751 0.000001102 0.000001616 18 6 0.000000367 -0.000000706 -0.000001916 19 6 0.000000212 -0.000000157 0.000001902 20 6 -0.000000985 0.000001322 0.000002039 21 6 0.000000681 -0.000000861 0.000003174 22 6 0.000001150 -0.000001642 -0.000001742 23 6 -0.000000538 0.000000700 0.000002221 24 6 0.000000416 -0.000000277 -0.000002165 25 6 -0.000000229 0.000000399 0.000003837 26 6 0.000000637 -0.000000783 -0.000002787 27 6 -0.000000402 0.000000638 -0.000002033 28 6 0.000000264 -0.000000407 -0.000003060 29 6 -0.000000604 0.000000966 -0.000002186 30 6 -0.000000323 0.000000519 -0.000002902 31 6 -0.000000575 0.000000924 -0.000003136 32 1 0.000000587 -0.000000736 -0.000000593 33 1 0.000000572 -0.000000770 0.000000907 34 1 0.000000932 -0.000001347 0.000001067 35 1 -0.000000745 0.000001074 -0.000001298 36 1 -0.000000561 0.000000844 -0.000000877 37 1 -0.000000225 0.000000370 -0.000002076 38 1 -0.000000587 0.000000875 0.000001297 39 1 -0.000001149 0.000001604 0.000001358 40 1 0.000000453 -0.000000679 0.000001983 41 1 -0.000001487 0.000002004 0.000002237 42 1 0.000001091 -0.000001414 0.000002942 43 1 0.000001573 -0.000002106 -0.000002229 44 1 -0.000000561 0.000000729 0.000004180 45 1 0.000001050 -0.000001439 -0.000003048 46 1 -0.000000655 0.000000938 -0.000001436 47 1 0.000000602 -0.000000741 -0.000003579 48 1 -0.000001153 0.000001660 -0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001465 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 0.000000048 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= 8.50D-11 DEPred=-7.21D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.81502539D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 -0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 -0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14230 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 -0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00000 0.00000 -1.01161 D11 1.06835 0.00000 0.00000 0.00000 0.00000 1.06836 D12 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D13 1.94723 0.00000 0.00000 0.00001 0.00001 1.94724 D14 -2.25599 0.00000 0.00000 0.00001 0.00001 -2.25598 D15 -0.18816 0.00000 0.00000 0.00001 0.00001 -0.18815 D16 -0.02037 0.00000 0.00000 0.00000 0.00000 -0.02037 D17 3.12990 -0.00000 0.00000 -0.00000 -0.00000 3.12990 D18 -2.99386 -0.00000 0.00000 -0.00001 -0.00001 -2.99386 D19 0.15642 -0.00000 0.00000 -0.00001 -0.00001 0.15641 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12691 0.00000 0.00000 0.00000 0.00000 3.12691 D22 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D23 -3.12779 0.00000 0.00000 0.00000 0.00000 -3.12778 D24 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D25 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D26 0.01768 -0.00000 0.00000 -0.00000 -0.00000 0.01768 D27 -3.13305 -0.00000 0.00000 -0.00000 -0.00000 -3.13305 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 -0.00000 0.00000 0.00001 0.00001 1.16879 D37 -2.95659 0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 -0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23626 D40 -0.84484 -0.00000 0.00000 -0.00000 -0.00000 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00000 -0.00000 -2.95512 D42 -2.98973 -0.00000 0.00000 0.00000 0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 0.00000 0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 0.00000 0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96720 D47 1.20570 0.00000 0.00000 0.00000 0.00000 1.20570 D48 -3.05719 0.00000 0.00000 0.00000 0.00000 -3.05718 D49 0.07303 0.00000 0.00000 0.00000 0.00000 0.07303 D50 1.15557 0.00000 0.00000 0.00000 0.00000 1.15557 D51 -1.99740 0.00000 0.00000 0.00000 0.00000 -1.99740 D52 -0.95595 0.00000 0.00000 0.00000 0.00000 -0.95595 D53 2.17426 0.00000 0.00000 0.00000 0.00000 2.17427 D54 1.11577 0.00000 0.00000 0.00000 0.00000 1.11578 D55 -0.98279 -0.00000 0.00000 0.00000 0.00000 -0.98279 D56 -3.07506 0.00000 0.00000 0.00000 0.00000 -3.07505 D57 -1.05360 -0.00000 0.00000 0.00000 0.00000 -1.05360 D58 3.13102 -0.00000 0.00000 0.00000 0.00000 3.13102 D59 1.03875 -0.00000 0.00000 0.00000 0.00000 1.03876 D60 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12178 D61 1.06284 0.00000 0.00000 0.00000 0.00000 1.06284 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02942 D63 1.87911 0.00000 0.00000 0.00002 0.00002 1.87913 D64 -1.25140 0.00000 0.00000 0.00002 0.00002 -1.25138 D65 -2.23769 0.00000 0.00000 0.00002 0.00002 -2.23767 D66 0.91498 0.00000 0.00000 0.00002 0.00002 0.91501 D67 -0.15535 0.00000 0.00000 0.00002 0.00002 -0.15533 D68 2.99732 0.00000 0.00000 0.00002 0.00002 2.99735 D69 -0.00737 0.00000 0.00000 -0.00000 -0.00000 -0.00737 D70 3.12619 -0.00000 0.00000 -0.00000 -0.00000 3.12619 D71 -3.13802 0.00000 0.00000 -0.00000 -0.00000 -3.13802 D72 -0.00446 -0.00000 0.00000 -0.00000 -0.00000 -0.00446 D73 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D74 0.01977 0.00000 0.00000 0.00000 0.00000 0.01977 D75 0.00249 -0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D77 3.13663 -0.00000 0.00000 0.00000 0.00000 3.13663 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D80 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D81 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D82 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D83 3.13572 0.00000 0.00000 0.00000 0.00000 3.13573 D84 -0.00595 -0.00000 0.00000 0.00000 0.00000 -0.00595 D85 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D86 -3.12643 0.00000 0.00000 0.00000 0.00000 -3.12643 D87 3.13052 -0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D89 -2.96783 0.00000 0.00000 0.00002 0.00002 -2.96781 D90 0.17579 0.00000 0.00000 0.00002 0.00002 0.17581 D91 0.18831 0.00000 0.00000 0.00002 0.00002 0.18833 D92 -2.95125 0.00000 0.00000 0.00002 0.00002 -2.95123 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D96 3.13993 -0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 -0.00000 0.00000 -0.00000 -0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 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=-1.029819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632834 2.627167 2 9 0 -3.562654 -1.018487 1.751314 3 9 0 -6.953600 -0.906287 -1.480968 4 8 0 -0.769912 0.275777 -1.203432 5 7 0 -2.139023 1.986197 0.764115 6 7 0 1.556386 -1.068334 0.257607 7 7 0 -1.855437 2.696731 -0.349206 8 7 0 -3.726624 3.486169 0.631562 9 7 0 8.613788 0.927619 -1.746012 10 6 0 -1.497872 -0.216087 -0.101663 11 6 0 -0.873046 -1.582442 0.305174 12 6 0 -1.382050 0.793753 1.068238 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802268 -2.536163 -0.888738 15 6 0 0.489370 -1.405819 0.914325 16 6 0 -3.934345 -0.803628 0.467661 17 6 0 -3.417779 -0.208030 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974160 0.158696 20 6 0 -4.752323 -0.367967 -2.134242 21 6 0 -3.261169 2.458893 1.325360 22 6 0 2.411946 -1.233522 2.402314 23 6 0 -5.660326 -0.748642 -1.156125 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836311 3.584685 -0.383285 26 6 0 5.139639 -0.644987 1.221758 27 6 0 3.983036 -0.109362 -0.833001 28 6 0 6.342566 -0.258812 0.652481 29 6 0 5.180576 0.277972 -1.414133 30 6 0 6.367990 0.206203 -0.671363 31 6 0 7.605731 0.603632 -1.263652 32 1 0 -1.530984 -2.008820 1.069283 33 1 0 -0.331573 1.063807 1.198858 34 1 0 -1.765719 0.383486 2.000948 35 1 0 -0.133833 -2.135182 -1.652073 36 1 0 -1.794027 -2.674815 -1.327215 37 1 0 -0.424430 -3.511171 -0.570247 38 1 0 -0.985531 1.225410 -1.277893 39 1 0 -2.686381 0.083478 -2.517744 40 1 0 -5.988708 -1.269843 0.918435 41 1 0 -5.088753 -0.202512 -3.151990 42 1 0 -3.687293 2.036028 2.224062 43 1 0 3.095248 -1.209163 3.239871 44 1 0 -2.900752 4.328122 -1.165703 45 1 0 5.137254 -1.017315 2.241171 46 1 0 3.057602 -0.056066 -1.396329 47 1 0 7.264180 -0.319525 1.222272 48 1 0 5.204251 0.637706 -2.437846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545620 4.266738 6.301769 0.000000 5 N 4.998356 3.468345 6.048720 2.944698 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821074 7 N 5.869775 4.596696 6.344595 2.787308 1.350838 8 N 7.094594 4.644638 5.845496 4.734551 2.188142 9 N 9.345220 12.817346 15.677278 9.421949 11.092532 10 C 3.815776 2.888026 5.669552 1.409167 2.451673 11 C 2.840275 3.105376 6.373432 2.395726 3.814251 12 C 3.593745 2.916477 6.358518 2.409045 1.444791 13 C 4.998399 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110103 6.391097 2.829679 4.997057 15 C 1.749178 4.155656 7.834843 2.983027 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233275 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255230 9.944617 4.298683 5.638698 19 C 6.554758 2.338538 2.347879 4.869179 4.354465 20 C 7.394409 4.115340 2.358427 4.140097 4.557620 21 C 5.884031 3.516319 5.730092 4.167391 1.340764 22 C 1.712524 6.013808 10.143984 5.040199 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623854 11.078869 5.079831 6.603928 25 C 7.016572 5.125746 6.190783 3.986417 2.087559 26 C 4.702747 8.726388 12.394331 6.453847 7.753160 27 C 4.966851 8.027617 10.984761 4.782893 6.664965 28 C 6.077123 9.994895 13.481797 7.370044 8.774387 29 C 6.285555 9.388554 12.192013 5.954218 7.825556 30 C 6.759502 10.294995 13.392455 7.158043 8.808986 31 C 8.184046 11.681358 14.639031 8.382274 10.049058 32 H 2.797423 2.360849 6.092957 3.311170 4.052530 33 H 3.241538 3.883432 7.410397 2.565956 2.075255 34 H 3.293392 2.292776 6.379761 3.357273 2.058590 35 H 4.400744 4.958514 6.931716 2.533495 5.181170 36 H 4.822396 3.917755 5.456421 3.125720 5.120324 37 H 3.893447 4.631584 7.088364 3.855030 5.911126 38 H 5.145142 4.566479 6.340601 0.976647 2.465590 39 H 6.426999 4.495223 4.501521 2.331791 3.832824 40 H 6.972941 2.577324 2.611575 5.841839 5.044371 41 H 8.347116 5.199729 2.601012 4.762145 5.369100 42 H 5.780843 3.093394 5.749193 4.832940 2.128630 43 H 2.449393 6.824941 11.106637 6.073504 6.613417 44 H 7.958247 6.126445 6.627518 4.578581 3.128744 45 H 4.435289 8.713689 12.651301 6.959310 8.009181 46 H 4.893371 7.393356 10.047598 3.846712 5.986925 47 H 6.780742 10.862263 14.484373 8.413386 9.692599 48 H 7.109459 9.856504 12.292798 6.111088 8.123709 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985237 2.255318 0.000000 9 N 7.602977 10.709132 12.825163 0.000000 10 C 3.191221 2.945104 4.383110 10.308134 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571960 2.419622 3.596779 10.385312 1.549793 13 C 4.631441 3.311420 4.125874 11.733494 1.531781 14 C 3.005308 5.365020 6.865250 10.069500 2.546783 15 C 1.297573 4.891375 6.464218 8.861631 2.529195 16 C 5.501120 4.152306 4.297950 12.858975 2.570163 17 C 5.440810 3.592125 4.418190 12.085073 2.544934 18 C 1.375826 5.982592 7.793713 6.859202 4.382408 19 C 6.832235 5.042151 4.744893 14.146688 3.860733 20 C 6.783159 4.579375 4.853462 13.434366 3.840038 21 C 6.065497 2.199277 1.324123 12.360936 3.507296 22 C 2.314959 6.420928 7.943116 7.768011 4.753078 23 C 7.360827 5.196046 4.986848 14.384303 4.326838 24 C 2.448989 6.709368 8.678389 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833081 4.039381 26 C 3.734771 7.909874 9.799256 4.832231 6.781737 27 C 2.828018 6.495844 8.632013 4.832472 5.530516 28 C 4.870192 8.771879 10.743087 3.509821 7.876740 29 C 4.212127 7.515980 9.685846 3.509862 6.824100 30 C 5.063493 8.598329 10.693785 2.592089 7.897764 31 C 6.457886 9.732984 11.845807 1.163537 9.213998 32 H 3.327940 4.925403 5.933577 10.930004 2.141519 33 H 2.999394 2.717556 4.209043 9.418614 2.165580 34 H 4.022860 3.298845 3.917526 11.048528 2.202771 35 H 2.764395 5.292331 7.051435 9.268789 2.819096 36 H 4.039518 5.460200 6.747553 11.021594 2.763156 37 H 3.252142 6.374534 7.830173 10.137785 3.497060 38 H 3.752381 1.945246 4.033688 9.615339 1.929747 39 H 5.199069 3.496014 4.751688 11.357904 2.709196 40 H 7.576657 5.867243 5.274369 15.005366 4.724257 41 H 7.518834 5.168708 5.456833 13.820768 4.711593 42 H 6.403138 3.227062 2.154185 12.973305 3.908271 43 H 3.358843 7.255809 8.682589 7.738162 5.766177 44 H 7.142382 2.102566 2.149676 12.020184 4.873406 45 H 4.093867 8.330782 10.071770 5.636194 7.082072 46 H 2.452314 5.728204 7.917418 5.653416 4.738578 47 H 5.836969 9.733178 11.646030 3.491064 8.862114 48 H 4.845923 7.644684 9.863850 3.491079 7.148788 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486803 17 C 3.560902 3.635334 1.395886 3.611308 4.890578 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829179 20 C 4.740726 4.792098 2.440267 4.674963 6.151930 21 C 4.803779 2.523864 3.402086 5.991578 5.401064 22 C 3.912915 4.503777 6.154462 4.781116 2.437231 23 C 5.074315 5.062649 2.795194 5.183383 6.522071 24 C 4.924542 5.527726 6.982608 5.318041 3.578032 25 C 5.570241 3.465703 4.006489 6.469745 6.135884 26 C 6.153968 6.680268 8.288282 6.583085 4.722116 27 C 5.200667 5.763200 6.971316 5.365781 4.115781 28 C 7.344227 7.807076 9.382638 7.655739 5.970267 29 C 6.562278 7.035358 8.236756 6.632483 5.501299 30 C 7.522331 7.964581 9.362870 7.679871 6.298507 31 C 8.895493 9.287307 10.656643 8.982947 7.708702 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845083 1.092472 3.455593 4.188006 2.618006 34 H 2.745430 1.088792 2.861019 4.219345 3.076977 35 H 2.163972 4.187696 3.522253 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881370 2.131164 3.614701 4.907393 40 H 5.161764 5.049966 3.426967 5.636364 6.479506 41 H 5.623911 5.704604 3.426535 5.379794 7.007020 42 H 4.969451 2.862398 3.711560 6.238415 5.568324 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798544 7.183227 6.978361 45 H 6.339649 6.867101 8.570008 6.883397 4.849153 46 H 4.546969 5.148475 6.111426 4.615965 3.709013 47 H 8.285557 8.718968 10.374758 8.627713 6.868254 48 H 7.027571 7.462998 8.476430 6.967888 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439892 4.090437 6.840389 4.147336 4.709938 22 C 6.648541 7.243177 1.373374 8.011386 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602942 4.080659 7.279562 5.198220 4.728679 26 C 9.106647 9.076558 2.508199 10.473415 10.449420 27 C 8.053487 7.460820 2.478564 9.350563 8.835530 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369782 8.619518 3.758545 10.646592 9.979894 30 C 10.414185 9.856197 4.267154 11.731558 11.230807 31 C 11.753774 11.065042 5.695679 13.054212 12.426722 32 H 2.755101 3.857030 4.315346 3.989171 4.830320 33 H 4.123340 4.468694 3.612837 5.446799 5.718615 34 H 2.909149 4.161200 4.713755 4.189096 5.155994 35 H 4.550846 3.809546 4.075212 5.572536 4.968499 36 H 3.362125 2.986567 5.339830 4.148945 3.837233 37 H 4.552751 4.616870 4.323531 5.521848 5.572833 38 H 3.982394 2.866162 4.858448 5.029614 4.178624 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348078 4.591108 7.109970 3.980722 5.090018 43 H 7.567350 8.279028 2.219692 8.921955 9.548458 44 H 5.483708 4.605625 7.994932 5.958425 5.140003 45 H 9.245805 9.484219 2.740926 10.618044 10.833726 46 H 7.274658 6.488059 2.666037 8.525531 7.850906 47 H 11.234356 11.094293 4.655296 12.600708 12.476572 48 H 9.697080 8.688947 4.628185 10.915312 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711900 8.835110 0.000000 24 C 7.860293 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229728 8.000322 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169628 27 C 7.983293 3.768199 9.669929 1.403621 7.768638 28 C 10.003520 4.411547 12.148268 2.425143 10.004852 29 C 9.139163 4.951282 10.892459 2.426007 8.733126 30 C 10.088717 5.212541 12.075889 2.799650 9.808990 31 C 11.324067 6.617390 13.335235 4.228202 10.894860 32 H 4.797871 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775304 6.101355 4.631375 3.889951 34 H 2.645771 4.497632 5.139726 5.981845 4.132603 35 H 6.304828 4.871553 5.719317 4.864153 6.452138 36 H 5.961847 5.803181 4.322926 6.375289 6.415505 37 H 6.876196 4.697747 5.948901 5.370394 7.496886 38 H 3.671094 5.579706 5.075965 5.536582 3.129199 39 H 4.554385 7.206553 3.375023 7.310001 4.103272 40 H 4.637728 8.530779 2.164090 9.965469 5.932833 41 H 5.519946 9.390088 2.146725 9.746126 5.204045 42 H 1.080769 6.922604 4.803427 8.247873 3.149725 43 H 7.584459 1.081201 9.808003 2.945851 8.443437 44 H 3.135173 8.478643 5.778310 8.578900 1.081216 45 H 9.135439 2.738616 11.322612 2.164558 9.573083 46 H 7.325263 4.029016 8.748694 2.148149 7.001396 47 H 10.886377 5.076619 13.148527 3.409852 10.947173 48 H 9.441492 5.892845 11.027412 3.411071 8.806620 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731898 4.911276 6.825831 6.150532 7.008377 34 H 7.024875 6.428247 8.244707 7.741120 8.563288 35 H 6.187818 4.660840 7.125691 5.841478 6.979797 36 H 7.661148 6.340367 8.715527 7.574404 8.680376 37 H 6.510388 5.573787 7.606914 6.818053 7.743776 38 H 6.874907 5.163933 7.722064 6.239959 7.448552 39 H 8.704087 6.881619 9.575457 7.946371 9.241527 40 H 11.150002 10.190678 12.375509 11.514752 12.545682 41 H 11.133080 9.363960 12.047914 10.426416 11.729345 42 H 9.279396 8.531253 10.408373 9.745067 10.622639 43 H 2.927561 4.311150 4.259440 5.312242 5.292622 44 H 9.750881 8.196859 10.477819 9.042859 10.155992 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323251 3.300972 0.000000 34 H 9.926236 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289573 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520030 1.775664 37 H 9.049636 2.483864 4.905994 4.855765 1.774300 38 H 8.613745 4.033237 2.566724 3.473950 3.486973 39 H 10.381276 4.310385 4.507694 4.621277 3.491038 40 H 13.895330 4.521077 6.125988 4.662505 6.452587 41 H 12.859457 5.808581 6.569948 6.159441 5.525957 42 H 11.905810 4.726941 3.641032 2.544233 6.711966 43 H 6.626644 5.172323 4.590776 5.263123 5.934272 44 H 11.147538 6.857715 4.779915 5.184219 7.047460 45 H 4.583081 6.842646 5.943530 7.047765 6.647656 46 H 4.597639 5.563059 4.413119 5.916006 3.817510 47 H 2.673705 8.957234 7.720726 9.090635 8.141809 48 H 2.673387 8.041608 6.637208 8.267285 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133981 4.672330 2.394605 0.000000 40 H 4.961072 6.180689 6.006823 4.954206 0.000000 41 H 4.505253 6.274435 4.731557 2.501090 4.303193 42 H 6.195810 7.016114 4.496699 5.224844 4.234377 43 H 6.849190 5.674889 6.556683 8.261252 9.376086 44 H 7.091689 8.242648 3.647942 4.459930 6.724307 45 H 7.970153 6.712356 7.409597 9.223247 11.207160 46 H 5.513704 4.974406 4.243011 5.854092 9.416322 47 H 9.700432 8.515542 8.757590 10.637848 13.290389 48 H 7.821905 7.237621 6.324895 7.910476 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432981 7.587225 0.000000 44 H 5.409190 4.166874 9.274838 0.000000 45 H 11.589707 9.337871 2.281227 10.236700 0.000000 46 H 8.334681 7.935849 4.777594 7.401100 4.298879 47 H 13.105068 11.246642 4.716159 11.429300 2.459447 48 H 10.351904 10.136481 6.332084 8.996032 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700428046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157842809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3396 3201. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001285 -0.000001763 -0.000001306 2 9 0.000000885 -0.000001232 0.000001054 3 9 -0.000000700 0.000000887 0.000002674 4 8 -0.000000424 0.000000883 0.000000638 5 7 0.000000535 -0.000000595 0.000002150 6 7 0.000000159 -0.000000211 -0.000001305 7 7 -0.000000288 0.000000321 0.000003003 8 7 0.000000214 -0.000000204 0.000004041 9 7 -0.000000898 0.000001201 -0.000003358 10 6 -0.000000170 0.000000141 0.000000603 11 6 0.000000196 -0.000000297 -0.000000662 12 6 0.000000492 -0.000000754 0.000001209 13 6 -0.000000209 0.000000226 0.000001205 14 6 -0.000000390 0.000000626 -0.000001212 15 6 0.000000465 -0.000000552 -0.000001275 16 6 0.000000360 -0.000000324 0.000001314 17 6 -0.000000822 0.000001122 0.000001466 18 6 0.000000675 -0.000000674 -0.000001849 19 6 -0.000000031 -0.000000206 0.000001840 20 6 -0.000000964 0.000001356 0.000001981 21 6 0.000000645 -0.000001045 0.000003119 22 6 0.000001127 -0.000001486 -0.000002063 23 6 -0.000000524 0.000000650 0.000002188 24 6 0.000000143 -0.000000311 -0.000002217 25 6 -0.000000149 0.000000019 0.000003459 26 6 0.000000389 -0.000000750 -0.000002843 27 6 -0.000000433 0.000000462 -0.000001679 28 6 0.000000332 -0.000000434 -0.000002904 29 6 -0.000000935 0.000000984 -0.000002381 30 6 -0.000000460 0.000000428 -0.000002681 31 6 -0.000000052 0.000001053 -0.000003406 32 1 0.000000492 -0.000000739 -0.000000544 33 1 0.000000546 -0.000000849 0.000000863 34 1 0.000000970 -0.000001354 0.000001132 35 1 -0.000000743 0.000001065 -0.000001321 36 1 -0.000000587 0.000000835 -0.000000895 37 1 -0.000000211 0.000000345 -0.000002095 38 1 -0.000000604 0.000000756 0.000001293 39 1 -0.000001224 0.000001618 0.000001338 40 1 0.000000459 -0.000000695 0.000002016 41 1 -0.000001457 0.000002006 0.000002310 42 1 0.000000971 -0.000001600 0.000003201 43 1 0.000001506 -0.000002116 -0.000002225 44 1 -0.000000623 0.000000746 0.000004273 45 1 0.000001111 -0.000001403 -0.000003071 46 1 -0.000000608 0.000000933 -0.000001458 47 1 0.000000640 -0.000000716 -0.000003592 48 1 -0.000001092 0.000001644 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004273 RMS 0.000001466 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 0.000000066 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= -2.14D-11 DEPred=-1.03D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.71385769D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87903 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14230 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17842 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05813 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 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2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12623 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 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-2.96720 D47 1.20570 -0.00000 0.00000 0.00000 0.00000 1.20570 D48 -3.05718 -0.00000 0.00000 -0.00001 -0.00001 -3.05719 D49 0.07303 -0.00000 0.00000 -0.00001 -0.00001 0.07303 D50 1.15557 -0.00000 0.00000 -0.00000 -0.00000 1.15557 D51 -1.99740 -0.00000 0.00000 -0.00000 -0.00000 -1.99740 D52 -0.95595 -0.00000 0.00000 -0.00001 -0.00001 -0.95595 D53 2.17427 -0.00000 0.00000 -0.00001 -0.00001 2.17426 D54 1.11578 -0.00000 0.00000 -0.00001 -0.00001 1.11577 D55 -0.98279 0.00000 0.00000 -0.00001 -0.00001 -0.98280 D56 -3.07505 -0.00000 0.00000 -0.00001 -0.00001 -3.07506 D57 -1.05360 0.00000 0.00000 -0.00001 -0.00001 -1.05360 D58 3.13102 0.00000 0.00000 -0.00001 -0.00001 3.13102 D59 1.03876 0.00000 0.00000 -0.00001 -0.00001 1.03875 D60 -3.12178 -0.00000 0.00000 -0.00001 -0.00001 -3.12178 D61 1.06284 -0.00000 0.00000 -0.00001 -0.00001 1.06284 D62 -1.02942 -0.00000 0.00000 -0.00001 -0.00001 -1.02943 D63 1.87913 -0.00000 0.00000 -0.00004 -0.00004 1.87909 D64 -1.25138 -0.00000 0.00000 -0.00004 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D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 -0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.165714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632762 2.627179 2 9 0 -3.562666 -1.018533 1.751292 3 9 0 -6.953576 -0.906316 -1.481027 4 8 0 -0.769905 0.275831 -1.203390 5 7 0 -2.139069 1.986198 0.764163 6 7 0 1.556398 -1.068321 0.257608 7 7 0 -1.855473 2.696758 -0.349139 8 7 0 -3.726703 3.486135 0.631596 9 7 0 8.613824 0.927495 -1.746065 10 6 0 -1.497876 -0.216061 -0.101642 11 6 0 -0.873035 -1.582415 0.305178 12 6 0 -1.382084 0.793760 1.068278 13 6 0 -2.971753 -0.418641 -0.466335 14 6 0 -0.802250 -2.536120 -0.888746 15 6 0 0.489379 -1.405785 0.914330 16 6 0 -3.934346 -0.803652 0.467639 17 6 0 -3.417763 -0.207996 -1.772169 18 6 0 2.655997 -0.964085 1.077921 19 6 0 -5.274479 -0.974199 0.158655 20 6 0 -4.752300 -0.367946 -2.134262 21 6 0 -3.261242 2.458857 1.325387 22 6 0 2.411951 -1.233461 2.402320 23 6 0 -5.660309 -0.748658 -1.156165 24 6 0 3.943151 -0.572106 0.491540 25 6 0 -2.836369 3.584688 -0.383229 26 6 0 5.139646 -0.644929 1.221769 27 6 0 3.983065 -0.109447 -0.833038 28 6 0 6.342578 -0.258786 0.652481 29 6 0 5.180609 0.277856 -1.414181 30 6 0 6.368015 0.206141 -0.671393 31 6 0 7.605763 0.603536 -1.263696 32 1 0 -1.530970 -2.008810 1.069283 33 1 0 -0.331612 1.063827 1.198915 34 1 0 -1.765758 0.383474 2.000977 35 1 0 -0.133824 -2.135120 -1.652080 36 1 0 -1.794008 -2.674782 -1.327219 37 1 0 -0.424395 -3.511127 -0.570269 38 1 0 -0.985537 1.225463 -1.277839 39 1 0 -2.686362 0.083540 -2.517732 40 1 0 -5.988706 -1.269911 0.918380 41 1 0 -5.088722 -0.202474 -3.152010 42 1 0 -3.687377 2.035966 2.224072 43 1 0 3.095249 -1.209089 3.239879 44 1 0 -2.900808 4.328138 -1.165634 45 1 0 5.137252 -1.017187 2.241208 46 1 0 3.057637 -0.056192 -1.396380 47 1 0 7.264185 -0.319456 1.222288 48 1 0 5.204294 0.637523 -2.437919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771165 4.686017 0.000000 4 O 4.545586 4.266736 6.301773 0.000000 5 N 4.998320 3.468351 6.048719 2.944695 0.000000 6 N 2.562171 5.332765 8.687276 3.058259 4.821116 7 N 5.869731 4.596706 6.344602 2.787308 1.350838 8 N 7.094564 4.644638 5.845470 4.734541 2.188142 9 N 9.345224 12.817388 15.677279 9.421971 11.092647 10 C 3.815756 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105370 6.373431 2.395725 3.814251 12 C 3.593711 2.916479 6.358517 2.409043 1.444791 13 C 4.998392 2.372113 4.137916 2.423566 2.826789 14 C 3.952756 4.110082 6.391078 2.829686 4.997055 15 C 1.749179 4.155663 7.834844 2.983014 4.293814 16 C 5.235032 1.353545 3.594940 3.737822 3.330797 17 C 6.233268 3.618390 3.615853 2.751135 3.589223 18 C 2.536732 6.255251 9.944619 4.298672 5.638730 19 C 6.554764 2.338538 2.347879 4.869181 4.354467 20 C 7.394407 4.115340 2.358427 4.140101 4.557613 21 C 5.884005 3.516318 5.730069 4.167382 1.340765 22 C 1.712524 6.013824 10.143989 5.040171 5.810469 23 C 7.505986 3.595308 1.342733 4.996784 4.854506 24 C 3.975730 7.623881 11.078871 5.079831 6.603987 25 C 7.016532 5.125751 6.190774 3.986410 2.087559 26 C 4.702747 8.726409 12.394332 6.453836 7.753189 27 C 4.966852 8.027655 10.984763 4.782920 6.665081 28 C 6.077124 9.994921 13.481798 7.370040 8.774438 29 C 6.285557 9.388595 12.192014 5.954248 7.825683 30 C 6.759504 10.295031 13.392456 7.158058 8.809081 31 C 8.184050 11.681398 14.639032 8.382294 10.049165 32 H 2.797429 2.360842 6.092966 3.311170 4.052527 33 H 3.241489 3.883434 7.410397 2.565953 2.075255 34 H 3.293370 2.292780 6.379762 3.357273 2.058591 35 H 4.400761 4.958494 6.931684 2.533497 5.181168 36 H 4.822409 3.917722 5.456398 3.125739 5.120321 37 H 3.893478 4.631568 7.088352 3.855032 5.911125 38 H 5.145102 4.566481 6.340605 0.976647 2.465589 39 H 6.426988 4.495224 4.501521 2.331797 3.832815 40 H 6.972951 2.577325 2.611576 5.841841 5.044376 41 H 8.347112 5.199728 2.601012 4.762150 5.369092 42 H 5.780826 3.093386 5.749160 4.832930 2.128630 43 H 2.449391 6.824957 11.106643 6.073471 6.613405 44 H 7.958205 6.126451 6.627512 4.578576 3.128744 45 H 4.435290 8.713702 12.651303 6.959286 8.009172 46 H 4.893374 7.393400 10.047601 3.846761 5.987075 47 H 6.780743 10.862286 14.484373 8.413376 9.692632 48 H 7.109462 9.856551 12.292799 6.111132 8.123868 6 7 8 9 10 6 N 0.000000 7 N 5.117111 0.000000 8 N 6.985277 2.255318 0.000000 9 N 7.602976 10.709243 12.825308 0.000000 10 C 3.191237 2.945106 4.383100 10.308168 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.572003 2.419622 3.596779 10.385403 1.549793 13 C 4.631449 3.311423 4.125855 11.733515 1.531781 14 C 3.005292 5.365023 6.865234 10.069462 2.546783 15 C 1.297573 4.891375 6.464223 8.861631 2.529194 16 C 5.501130 4.152314 4.297938 12.859002 2.570161 17 C 5.440811 3.592124 4.418159 12.085078 2.544934 18 C 1.375826 5.982611 7.793749 6.859204 4.382416 19 C 6.832242 5.042160 4.744878 14.146709 3.860733 20 C 6.783158 4.579376 4.853428 13.434364 3.840038 21 C 6.065541 2.199277 1.324123 12.361071 3.507287 22 C 2.314959 6.420908 7.943118 7.768016 4.753070 23 C 7.360828 5.196052 4.986822 14.384309 4.326838 24 C 2.448988 6.709415 8.678456 5.391741 5.484834 25 C 6.430984 1.323532 1.353617 11.833212 4.039375 26 C 3.734774 7.909888 9.799293 4.832233 6.781743 27 C 2.828013 6.495958 8.632143 4.832473 5.530553 28 C 4.870194 8.771917 10.743151 3.509822 7.876753 29 C 4.212123 7.516107 9.685994 3.509863 6.824140 30 C 5.063492 8.598418 10.693900 2.592090 7.897792 31 C 6.457885 9.733087 11.845940 1.163537 9.214030 32 H 3.327938 4.925403 5.933569 10.930000 2.141520 33 H 2.999449 2.717552 4.209047 9.418722 2.165580 34 H 4.022905 3.298845 3.917527 11.048620 2.202773 35 H 2.764384 5.292332 7.051416 9.268754 2.819092 36 H 4.039507 5.460207 6.747531 11.021561 2.763158 37 H 3.252110 6.374537 7.830160 10.137715 3.497060 38 H 3.752396 1.945246 4.033680 9.615391 1.929747 39 H 5.199068 3.496009 4.751655 11.357902 2.709198 40 H 7.576665 5.867254 5.274360 15.005390 4.724256 41 H 7.518830 5.168706 5.456795 13.820755 4.711593 42 H 6.403183 3.227062 2.154186 12.973444 3.908259 43 H 3.358842 7.255780 8.682587 7.738171 5.766166 44 H 7.142413 2.102567 2.149676 12.020317 4.873402 45 H 4.093874 8.330756 10.071766 5.636194 7.082067 46 H 2.452305 5.728360 7.917579 5.653418 4.738630 47 H 5.836972 9.733196 11.646075 3.491064 8.862121 48 H 4.845917 7.644852 9.864037 3.491080 7.148838 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060865 0.000000 15 C 1.502810 2.892070 3.854883 2.489386 0.000000 16 C 3.162987 3.070266 1.395395 3.827696 4.486807 17 C 3.560904 3.635332 1.395886 3.611303 4.890576 18 C 3.665179 4.404113 5.861212 4.277680 2.217227 19 C 4.445683 4.370793 2.449859 4.851544 5.829182 20 C 4.740728 4.792096 2.440266 4.674953 6.151928 21 C 4.803773 2.523864 3.402068 5.991563 5.401072 22 C 3.912915 4.503775 6.154460 4.781122 2.437231 23 C 5.074314 5.062648 2.795194 5.183365 6.522072 24 C 4.924541 5.527779 6.982618 5.318023 3.578032 25 C 5.570237 3.465703 4.006479 6.469736 6.135884 26 C 6.153971 6.680295 8.288286 6.583085 4.722119 27 C 5.200662 5.763298 6.971338 5.365732 4.115778 28 C 7.344228 7.807121 9.382646 7.655729 5.970269 29 C 6.562273 7.035460 8.236779 6.632431 5.501296 30 C 7.522329 7.964659 9.362888 7.679840 6.298507 31 C 8.895492 9.287393 10.656663 8.982912 7.708702 32 H 1.094781 2.806522 2.638677 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188013 2.618015 34 H 2.745434 1.088792 2.861020 4.219346 3.076994 35 H 2.163972 4.187700 3.522233 1.090996 2.739848 36 H 2.169373 4.235431 2.686704 1.093193 3.442202 37 H 2.165090 4.704684 4.007905 1.093087 2.733401 38 H 3.225335 2.418239 2.703085 3.786093 3.728867 39 H 3.745982 3.881368 2.131165 3.614706 4.907389 40 H 5.161759 5.049967 3.426967 5.636339 6.479511 41 H 5.623913 5.704601 3.426534 5.379787 7.007017 42 H 4.969442 2.862397 3.711536 6.238395 5.568336 43 H 4.949659 5.364119 7.153275 5.830699 3.498204 44 H 6.419485 4.448450 4.798537 7.183220 6.978359 45 H 6.339657 6.867098 8.570006 6.883419 4.849159 46 H 4.546960 5.148600 6.111456 4.615893 3.709007 47 H 8.285561 8.718998 10.374763 8.627713 6.868257 48 H 7.027563 7.463122 8.476459 6.967820 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620484 6.751684 0.000000 19 C 1.385826 2.786134 7.983583 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090410 6.840430 4.147320 4.709910 22 C 6.648549 7.243169 1.373374 8.011395 8.523859 23 C 2.370382 2.387633 8.613855 1.388699 1.387839 24 C 7.880935 7.709734 1.467738 9.232399 9.085559 25 C 4.602940 4.080640 7.279586 5.198218 4.728660 26 C 9.106659 9.076553 2.508199 10.473425 10.449414 27 C 8.053513 7.460826 2.478564 9.350581 8.835531 28 C 10.293017 10.057125 3.777476 11.649536 11.440025 29 C 9.369809 8.619525 3.758545 10.646611 9.979893 30 C 10.414208 9.856199 4.267154 11.731575 11.230805 31 C 11.753800 11.065046 5.695681 13.054231 12.426720 32 H 2.755104 3.857042 4.315346 3.989176 4.830332 33 H 4.123341 4.468692 3.612876 5.446800 5.718613 34 H 2.909152 4.161200 4.713795 4.189098 5.155993 35 H 4.550822 3.809525 4.075209 5.572506 4.968473 36 H 3.362096 2.986569 5.339825 4.148913 3.837226 37 H 4.552739 4.616870 4.323513 5.521834 5.572829 38 H 3.982396 2.866163 4.858446 5.029618 4.178626 39 H 3.355148 1.084345 6.524342 3.870427 2.149183 40 H 2.154288 3.869944 8.651582 1.083857 3.414801 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348056 4.591078 7.110019 3.980695 5.089983 43 H 7.567358 8.279018 2.219692 8.921965 9.548452 44 H 5.483708 4.605609 7.994951 5.958425 5.139987 45 H 9.245812 9.484212 2.740928 10.618052 10.833720 46 H 7.274689 6.488071 2.666036 8.525552 7.850910 47 H 11.234369 11.094287 4.655296 12.600718 12.476566 48 H 9.697113 8.688958 4.628184 10.915334 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854058 0.000000 23 C 4.711876 8.835113 0.000000 24 C 7.860363 2.536345 9.745385 0.000000 25 C 2.089828 7.649751 5.229719 8.000377 0.000000 26 C 8.956514 3.029916 11.059130 1.403617 9.169650 27 C 7.983418 3.768202 9.669936 1.403621 7.768760 28 C 10.003586 4.411548 12.148270 2.425144 10.004901 29 C 9.139303 4.951286 10.892466 2.426007 8.733266 30 C 10.088828 5.212544 12.075894 2.799652 9.809093 31 C 11.324193 6.617395 13.335241 4.228204 10.894980 32 H 4.797862 4.233766 4.857164 5.688928 5.924616 33 H 3.247281 3.775295 6.101354 4.631441 3.889952 34 H 2.645772 4.497644 5.139726 5.981904 4.132604 35 H 6.304814 4.871562 5.719287 4.864138 6.452126 36 H 5.961824 5.803186 4.322903 6.375275 6.415497 37 H 6.876185 4.697755 5.948891 5.370357 7.496879 38 H 3.671087 5.579677 5.075968 5.536598 3.129193 39 H 4.554359 7.206539 3.375022 7.309995 4.103248 40 H 4.637717 8.530793 2.164090 9.965485 5.932836 41 H 5.519915 9.390080 2.146725 9.746117 5.204021 42 H 1.080769 6.922624 4.803394 8.247949 3.149725 43 H 7.584463 1.081201 9.808007 2.945853 8.443418 44 H 3.135173 8.478625 5.778304 8.578950 1.081216 45 H 9.135443 2.738613 11.322614 2.164559 9.573064 46 H 7.325416 4.029020 8.748703 2.148149 7.001556 47 H 10.886425 5.076619 13.148528 3.409853 10.947201 48 H 9.441664 5.892849 11.027420 3.411072 8.806804 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717224 2.451728 2.451547 1.428553 32 H 6.810325 6.134409 8.076451 7.512771 8.386294 33 H 5.731931 4.911399 6.825885 6.150659 7.008472 34 H 7.024912 6.428342 8.244759 7.741220 8.563369 35 H 6.187824 4.660789 7.125687 5.841426 6.979768 36 H 7.661149 6.340326 8.715520 7.574360 8.680349 37 H 6.510379 5.573704 7.606889 6.817965 7.743716 38 H 6.874902 5.163994 7.722072 6.240025 7.448592 39 H 8.704076 6.881620 9.575448 7.946372 9.241523 40 H 11.150016 10.190699 12.375525 11.514774 12.545703 41 H 11.133069 9.363952 12.047902 10.426405 11.729333 42 H 9.279448 8.531377 10.408448 9.745205 10.622754 43 H 2.927559 4.311157 4.259442 5.312251 5.292629 44 H 9.750897 8.196980 10.477862 9.043001 10.156093 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323355 3.300964 0.000000 34 H 9.926325 2.578022 1.778471 0.000000 35 H 8.219020 3.061663 4.289587 4.727721 0.000000 36 H 9.955255 2.501186 4.743118 4.520024 1.775663 37 H 9.049570 2.483867 4.905999 4.855767 1.774300 38 H 8.613792 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310399 4.507691 4.621277 3.491025 40 H 13.895353 4.521079 6.125989 4.662508 6.452557 41 H 12.859445 5.808594 6.569944 6.159439 5.525932 42 H 11.905939 4.726928 3.641039 2.544233 6.711948 43 H 6.626653 5.172325 4.590758 5.263130 5.934282 44 H 11.147659 6.857712 4.779915 5.184220 7.047448 45 H 4.583081 6.842654 5.943523 7.047774 6.647685 46 H 4.597640 5.563050 4.413277 5.916121 3.817427 47 H 2.673706 8.957236 7.720761 9.090674 8.141816 48 H 2.673389 8.041599 6.637360 8.267404 6.066350 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983463 4.821910 0.000000 39 H 3.134000 4.672338 2.394604 0.000000 40 H 4.961035 6.180670 6.006827 4.954207 0.000000 41 H 4.505253 6.274434 4.731559 2.501088 4.303193 42 H 6.195778 7.016099 4.496692 5.224816 4.234355 43 H 6.849196 5.674901 6.556648 8.261235 9.376103 44 H 7.091686 8.242642 3.647937 4.459906 6.724312 45 H 7.970174 6.712381 7.409569 9.223235 11.207171 46 H 5.513643 4.974292 4.243106 5.854100 9.416345 47 H 9.700434 8.515532 8.757586 10.637836 13.290404 48 H 7.821844 7.237509 6.324987 7.910482 11.840029 41 42 43 44 45 41 H 0.000000 42 H 5.989711 0.000000 43 H 10.432972 7.587244 0.000000 44 H 5.409168 4.166875 9.274812 0.000000 45 H 11.589698 9.337887 2.281216 10.236673 0.000000 46 H 8.334675 7.935995 4.777602 7.401261 4.298879 47 H 13.105055 11.246702 4.716158 11.429321 2.459445 48 H 10.351893 10.136647 6.332095 8.996223 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1691668950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1149083026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 1167. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2408 767. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001177 -0.000001724 -0.000001649 2 9 0.000000760 -0.000001167 0.000000941 3 9 -0.000000640 0.000000870 0.000002721 4 8 -0.000000777 0.000000611 0.000000398 5 7 0.000000179 -0.000000615 0.000002543 6 7 0.000000183 -0.000000110 -0.000001481 7 7 -0.000000041 0.000000030 0.000002219 8 7 0.000000357 -0.000000740 0.000003946 9 7 -0.000000774 0.000001249 -0.000003434 10 6 0.000000246 -0.000000148 0.000000644 11 6 0.000000135 -0.000000033 -0.000000480 12 6 0.000000526 -0.000000641 0.000001158 13 6 -0.000000155 0.000000343 0.000001024 14 6 -0.000000346 0.000000400 -0.000001364 15 6 0.000000423 -0.000000685 -0.000000828 16 6 0.000000026 -0.000000470 0.000001571 17 6 -0.000000868 0.000001110 0.000001465 18 6 0.000000211 -0.000000762 -0.000001905 19 6 0.000000318 -0.000000144 0.000001939 20 6 -0.000001067 0.000001297 0.000002063 21 6 0.000000614 -0.000000712 0.000003218 22 6 0.000001249 -0.000001641 -0.000001703 23 6 -0.000000501 0.000000774 0.000002072 24 6 0.000000438 -0.000000273 -0.000002152 25 6 -0.000000427 0.000000463 0.000004236 26 6 0.000000875 -0.000000760 -0.000002794 27 6 -0.000000322 0.000000750 -0.000002242 28 6 0.000000264 -0.000000357 -0.000003238 29 6 -0.000000381 0.000000948 -0.000002031 30 6 -0.000000242 0.000000554 -0.000002982 31 6 -0.000001081 0.000000782 -0.000002888 32 1 0.000000590 -0.000000734 -0.000000620 33 1 0.000000564 -0.000000743 0.000000917 34 1 0.000000875 -0.000001379 0.000001078 35 1 -0.000000731 0.000001093 -0.000001308 36 1 -0.000000589 0.000000842 -0.000000893 37 1 -0.000000234 0.000000381 -0.000002066 38 1 -0.000000607 0.000000891 0.000001324 39 1 -0.000001063 0.000001621 0.000001355 40 1 0.000000445 -0.000000679 0.000001984 41 1 -0.000001475 0.000001998 0.000002255 42 1 0.000001056 -0.000001424 0.000003006 43 1 0.000001613 -0.000002092 -0.000002217 44 1 -0.000000513 0.000000647 0.000004209 45 1 0.000001017 -0.000001469 -0.000003014 46 1 -0.000000668 0.000000943 -0.000001423 47 1 0.000000538 -0.000000750 -0.000003602 48 1 -0.000001178 0.000001656 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000085 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= -1.55D-10 DEPred=-3.17D-11 R= 4.90D+00 Trust test= 4.90D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.09482954D-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: 0.44277 0.55723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 -0.00000 2.63784 R26 2.06168 0.00000 -0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65199 -0.00000 -0.00000 0.00000 -0.00000 2.65199 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.466413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632803 2.627172 2 9 0 -3.562659 -1.018509 1.751304 3 9 0 -6.953590 -0.906299 -1.480994 4 8 0 -0.769909 0.275800 -1.203414 5 7 0 -2.139043 1.986197 0.764136 6 7 0 1.556391 -1.068328 0.257608 7 7 0 -1.855452 2.696742 -0.349177 8 7 0 -3.726658 3.486155 0.631577 9 7 0 8.613803 0.927566 -1.746035 10 6 0 -1.497874 -0.216076 -0.101654 11 6 0 -0.873041 -1.582430 0.305176 12 6 0 -1.382065 0.793755 1.068255 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802260 -2.536145 -0.888742 15 6 0 0.489374 -1.405805 0.914327 16 6 0 -3.934346 -0.803640 0.467651 17 6 0 -3.417772 -0.208014 -1.772168 18 6 0 2.655991 -0.964101 1.077920 19 6 0 -5.274482 -0.974178 0.158678 20 6 0 -4.752313 -0.367957 -2.134251 21 6 0 -3.261200 2.458878 1.325372 22 6 0 2.411948 -1.233496 2.402317 23 6 0 -5.660319 -0.748649 -1.156143 24 6 0 3.943142 -0.572106 0.491544 25 6 0 -2.836335 3.584687 -0.383260 26 6 0 5.139642 -0.644960 1.221763 27 6 0 3.983049 -0.109401 -0.833018 28 6 0 6.342571 -0.258799 0.652482 29 6 0 5.180591 0.277920 -1.414155 30 6 0 6.368001 0.206176 -0.671376 31 6 0 7.605745 0.603591 -1.263672 32 1 0 -1.530978 -2.008816 1.069283 33 1 0 -0.331590 1.063815 1.198884 34 1 0 -1.765738 0.383480 2.000960 35 1 0 -0.133829 -2.135155 -1.652076 36 1 0 -1.794019 -2.674801 -1.327217 37 1 0 -0.424415 -3.511152 -0.570256 38 1 0 -0.985533 1.225433 -1.277869 39 1 0 -2.686373 0.083506 -2.517738 40 1 0 -5.988707 -1.269873 0.918410 41 1 0 -5.088739 -0.202494 -3.151999 42 1 0 -3.687329 2.036002 2.224066 43 1 0 3.095249 -1.209132 3.239874 44 1 0 -2.900775 4.328129 -1.165672 45 1 0 5.137253 -1.017256 2.241188 46 1 0 3.057618 -0.056124 -1.396353 47 1 0 7.264181 -0.319491 1.222280 48 1 0 5.204270 0.637623 -2.437879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686016 0.000000 4 O 4.545605 4.266737 6.301771 0.000000 5 N 4.998341 3.468349 6.048719 2.944696 0.000000 6 N 2.562171 5.332756 8.687276 3.058257 4.821092 7 N 5.869756 4.596702 6.344598 2.787308 1.350838 8 N 7.094581 4.644640 5.845486 4.734547 2.188142 9 N 9.345222 12.817365 15.677278 9.421958 11.092582 10 C 3.815768 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593730 2.916478 6.358517 2.409044 1.444791 13 C 4.998396 2.372113 4.137916 2.423565 2.826791 14 C 3.952746 4.110093 6.391089 2.829682 4.997056 15 C 1.749178 4.155659 7.834844 2.983021 4.293811 16 C 5.235032 1.353545 3.594940 3.737821 3.330797 17 C 6.233272 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255239 9.944618 4.298678 5.638712 19 C 6.554761 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557616 21 C 5.884020 3.516321 5.730083 4.167387 1.340765 22 C 1.712524 6.013815 10.143986 5.040187 5.810471 23 C 7.505985 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623866 11.078870 5.079830 6.603953 25 C 7.016555 5.125751 6.190780 3.986414 2.087559 26 C 4.702747 8.726397 12.394331 6.453842 7.753171 27 C 4.966851 8.027634 10.984761 4.782905 6.665016 28 C 6.077123 9.994906 13.481797 7.370041 8.774408 29 C 6.285556 9.388572 12.192013 5.954231 7.825612 30 C 6.759503 10.295010 13.392455 7.158049 8.809027 31 C 8.184048 11.681376 14.639031 8.382282 10.049104 32 H 2.797426 2.360845 6.092961 3.311170 4.052529 33 H 3.241516 3.883433 7.410397 2.565955 2.075255 34 H 3.293384 2.292778 6.379761 3.357273 2.058590 35 H 4.400751 4.958505 6.931702 2.533496 5.181169 36 H 4.822402 3.917740 5.456411 3.125728 5.120323 37 H 3.893461 4.631576 7.088359 3.855031 5.911125 38 H 5.145125 4.566480 6.340602 0.976647 2.465589 39 H 6.426994 4.495224 4.501521 2.331793 3.832819 40 H 6.972946 2.577324 2.611576 5.841840 5.044374 41 H 8.347115 5.199728 2.601012 4.762147 5.369096 42 H 5.780836 3.093394 5.749180 4.832936 2.128631 43 H 2.449392 6.824948 11.106640 6.073489 6.613412 44 H 7.958229 6.126449 6.627517 4.578579 3.128744 45 H 4.435289 8.713694 12.651302 6.959299 8.009176 46 H 4.893372 7.393375 10.047599 3.846734 5.986992 47 H 6.780742 10.862273 14.484373 8.413381 9.692612 48 H 7.109461 9.856525 12.292798 6.111107 8.123780 6 7 8 9 10 6 N 0.000000 7 N 5.117091 0.000000 8 N 6.985254 2.255318 0.000000 9 N 7.602977 10.709179 12.825225 0.000000 10 C 3.191228 2.945105 4.383106 10.308149 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571978 2.419622 3.596779 10.385352 1.549793 13 C 4.631445 3.311421 4.125866 11.733503 1.531781 14 C 3.005301 5.365021 6.865244 10.069484 2.546783 15 C 1.297573 4.891374 6.464220 8.861631 2.529194 16 C 5.501124 4.152310 4.297947 12.858986 2.570162 17 C 5.440811 3.592124 4.418177 12.085074 2.544934 18 C 1.375826 5.982600 7.793729 6.859203 4.382411 19 C 6.832238 5.042156 4.744888 14.146697 3.860733 20 C 6.783159 4.579374 4.853448 13.434365 3.840038 21 C 6.065516 2.199277 1.324123 12.360994 3.507292 22 C 2.314959 6.420919 7.943117 7.768013 4.753074 23 C 7.360827 5.196048 4.986838 14.384305 4.326838 24 C 2.448988 6.709388 8.678417 5.391740 5.484824 25 C 6.430964 1.323532 1.353616 11.833136 4.039378 26 C 3.734772 7.909878 9.799270 4.832232 6.781739 27 C 2.828016 6.495894 8.632070 4.832473 5.530532 28 C 4.870193 8.771894 10.743113 3.509821 7.876745 29 C 4.212125 7.516035 9.685911 3.509863 6.824118 30 C 5.063493 8.598367 10.693833 2.592089 7.897776 31 C 6.457886 9.733028 11.845864 1.163537 9.214012 32 H 3.327939 4.925403 5.933574 10.930002 2.141519 33 H 2.999418 2.717554 4.209044 9.418661 2.165580 34 H 4.022880 3.298845 3.917526 11.048569 2.202772 35 H 2.764390 5.292331 7.051427 9.268774 2.819094 36 H 4.039513 5.460203 6.747544 11.021580 2.763157 37 H 3.252128 6.374535 7.830168 10.137754 3.497060 38 H 3.752387 1.945245 4.033685 9.615361 1.929747 39 H 5.199069 3.496011 4.751673 11.357903 2.709196 40 H 7.576660 5.867249 5.274367 15.005376 4.724257 41 H 7.518832 5.168706 5.456816 13.820762 4.711593 42 H 6.403158 3.227062 2.154185 12.973365 3.908266 43 H 3.358842 7.255796 8.682588 7.738166 5.766172 44 H 7.142395 2.102567 2.149676 12.020240 4.873404 45 H 4.093870 8.330768 10.071766 5.636194 7.082069 46 H 2.452310 5.728273 7.917489 5.653417 4.738601 47 H 5.836970 9.733184 11.646047 3.491064 8.862116 48 H 4.845920 7.644758 9.863932 3.491079 7.148810 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060871 0.000000 15 C 1.502810 2.892065 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395396 3.827706 4.486805 17 C 3.560903 3.635333 1.395886 3.611307 4.890577 18 C 3.665178 4.404095 5.861208 4.277684 2.217227 19 C 4.445685 4.370792 2.449858 4.851556 5.829180 20 C 4.740727 4.792096 2.440266 4.674960 6.151929 21 C 4.803777 2.523864 3.402079 5.991572 5.401068 22 C 3.912915 4.503777 6.154461 4.781118 2.437231 23 C 5.074315 5.062648 2.795194 5.183375 6.522071 24 C 4.924541 5.527749 6.982613 5.318033 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153969 6.680279 8.288284 6.583085 4.722117 27 C 5.200664 5.763244 6.971326 5.365759 4.115780 28 C 7.344227 7.807095 9.382641 7.655735 5.970268 29 C 6.562276 7.035403 8.236766 6.632460 5.501297 30 C 7.522330 7.964615 9.362878 7.679857 6.298507 31 C 8.895492 9.287345 10.656651 8.982932 7.708702 32 H 1.094781 2.806525 2.638673 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618010 34 H 2.745432 1.088792 2.861019 4.219345 3.076985 35 H 2.163972 4.187698 3.522244 1.090996 2.739846 36 H 2.169373 4.235431 2.686710 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728872 39 H 3.745980 3.881369 2.131164 3.614704 4.907391 40 H 5.161762 5.049967 3.426967 5.636353 6.479508 41 H 5.623913 5.704602 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711551 6.238407 5.568330 43 H 4.949659 5.364124 7.153277 5.830695 3.498204 44 H 6.419487 4.448450 4.798542 7.183224 6.978360 45 H 6.339653 6.867099 8.570007 6.883408 4.849156 46 H 4.546965 5.148531 6.111440 4.615932 3.709010 47 H 8.285559 8.718981 10.374760 8.627714 6.868255 48 H 7.027567 7.463053 8.476442 6.967857 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620477 6.751686 0.000000 19 C 1.385826 2.786134 7.983577 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439888 4.090425 6.840407 4.147331 4.709926 22 C 6.648545 7.243174 1.373374 8.011390 8.523862 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880926 7.709734 1.467738 9.232392 9.085560 25 C 4.602943 4.080651 7.279572 5.198221 4.728671 26 C 9.106652 9.076556 2.508199 10.473419 10.449417 27 C 8.053499 7.460822 2.478564 9.350571 8.835530 28 C 10.293008 10.057126 3.777475 11.649529 11.440027 29 C 9.369794 8.619521 3.758545 10.646600 9.979893 30 C 10.414195 9.856198 4.267154 11.731565 11.230806 31 C 11.753785 11.065043 5.695680 13.054220 12.426721 32 H 2.755102 3.857035 4.315346 3.989173 4.830326 33 H 4.123341 4.468693 3.612854 5.446800 5.718614 34 H 2.909149 4.161199 4.713773 4.189096 5.155992 35 H 4.550835 3.809537 4.075210 5.572523 4.968488 36 H 3.362112 2.986569 5.339828 4.148931 3.837230 37 H 4.552746 4.616871 4.323523 5.521842 5.572832 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524346 3.870427 2.149183 40 H 2.154288 3.869944 8.651574 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591095 7.109992 3.980712 5.090003 43 H 7.567353 8.279024 2.219692 8.921960 9.548456 44 H 5.483709 4.605618 7.994939 5.958427 5.139996 45 H 9.245808 9.484216 2.740927 10.618047 10.833723 46 H 7.274671 6.488064 2.666037 8.525540 7.850908 47 H 11.234361 11.094290 4.655296 12.600712 12.476569 48 H 9.697094 8.688951 4.628185 10.915322 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711890 8.835112 0.000000 24 C 7.860323 2.536345 9.745383 0.000000 25 C 2.089828 7.649758 5.229725 8.000345 0.000000 26 C 8.956489 3.029917 11.059129 1.403617 9.169636 27 C 7.983348 3.768201 9.669932 1.403621 7.768691 28 C 10.003547 4.411548 12.148268 2.425143 10.004871 29 C 9.139224 4.951284 10.892462 2.426007 8.733187 30 C 10.088765 5.212542 12.075891 2.799651 9.809034 31 C 11.324121 6.617392 13.335237 4.228203 10.894911 32 H 4.797868 4.233765 4.857159 5.688928 5.924619 33 H 3.247278 3.775300 6.101354 4.631404 3.889952 34 H 2.645771 4.497639 5.139725 5.981872 4.132603 35 H 6.304822 4.871557 5.719304 4.864146 6.452133 36 H 5.961838 5.803183 4.322916 6.375283 6.415502 37 H 6.876192 4.697751 5.948897 5.370378 7.496883 38 H 3.671091 5.579693 5.075966 5.536589 3.129196 39 H 4.554373 7.206547 3.375023 7.309998 4.103261 40 H 4.637725 8.530786 2.164090 9.965476 5.932836 41 H 5.519932 9.390085 2.146725 9.746122 5.204034 42 H 1.080769 6.922613 4.803413 8.247906 3.149725 43 H 7.584461 1.081201 9.808005 2.945852 8.443428 44 H 3.135173 8.478634 5.778308 8.578920 1.081216 45 H 9.135439 2.738615 11.322613 2.164559 9.573072 46 H 7.325332 4.029018 8.748697 2.148149 7.001467 47 H 10.886396 5.076619 13.148527 3.409852 10.947182 48 H 9.441568 5.892847 11.027415 3.411071 8.806700 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134412 8.076450 7.512774 8.386295 33 H 5.731912 4.911330 6.825854 6.150589 7.008419 34 H 7.024891 6.428289 8.244730 7.741165 8.563324 35 H 6.187821 4.660817 7.125689 5.841455 6.979784 36 H 7.661149 6.340348 8.715524 7.574384 8.680364 37 H 6.510385 5.573750 7.606904 6.818014 7.743750 38 H 6.874904 5.163960 7.722066 6.239987 7.448569 39 H 8.704082 6.881619 9.575453 7.946371 9.241525 40 H 11.150008 10.190687 12.375516 11.514761 12.545691 41 H 11.133075 9.363956 12.047908 10.426411 11.729339 42 H 9.279418 8.531308 10.408404 9.745128 10.622688 43 H 2.927559 4.311154 4.259440 5.312246 5.292625 44 H 9.750885 8.196911 10.477835 9.042920 10.156034 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323297 3.300968 0.000000 34 H 9.926276 2.578025 1.778472 0.000000 35 H 8.219038 3.061663 4.289580 4.727718 0.000000 36 H 9.955272 2.501188 4.743115 4.520027 1.775663 37 H 9.049608 2.483865 4.905996 4.855766 1.774300 38 H 8.613765 4.033237 2.566724 3.473950 3.486974 39 H 10.381274 4.310391 4.507692 4.621276 3.491033 40 H 13.895340 4.521078 6.125989 4.662506 6.452574 41 H 12.859451 5.808588 6.569946 6.159439 5.525947 42 H 11.905866 4.726936 3.641035 2.544233 6.711959 43 H 6.626648 5.172324 4.590768 5.263127 5.934276 44 H 11.147589 6.857714 4.779915 5.184219 7.047455 45 H 4.583082 6.842650 5.943525 7.047769 6.647669 46 H 4.597639 5.563055 4.413190 5.916058 3.817473 47 H 2.673705 8.957235 7.720740 9.090652 8.141813 48 H 2.673388 8.041604 6.637276 8.267339 6.066390 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983455 4.821909 0.000000 39 H 3.133991 4.672335 2.394604 0.000000 40 H 4.961056 6.180680 6.006825 4.954207 0.000000 41 H 4.505255 6.274435 4.731557 2.501089 4.303193 42 H 6.195797 7.016108 4.496696 5.224832 4.234370 43 H 6.849193 5.674894 6.556668 8.261245 9.376094 44 H 7.091688 8.242646 3.647939 4.459919 6.724311 45 H 7.970163 6.712368 7.409584 9.223241 11.207165 46 H 5.513676 4.974355 4.243053 5.854096 9.416332 47 H 9.700433 8.515539 8.757587 10.637842 13.290395 48 H 7.821878 7.237572 6.324935 7.910478 11.840015 41 42 43 44 45 41 H 0.000000 42 H 5.989732 0.000000 43 H 10.432977 7.587234 0.000000 44 H 5.409180 4.166874 9.274826 0.000000 45 H 11.589703 9.337876 2.281222 10.236685 0.000000 46 H 8.334678 7.935915 4.777598 7.401171 4.298879 47 H 13.105062 11.246667 4.716158 11.429306 2.459446 48 H 10.351899 10.136554 6.332089 8.996115 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628032 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696302093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153716608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1386 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001280 -0.000001744 -0.000001328 2 9 0.000000826 -0.000001213 0.000001050 3 9 -0.000000760 0.000000867 0.000002670 4 8 -0.000000590 0.000000795 0.000000579 5 7 0.000000199 -0.000000415 0.000002295 6 7 0.000000310 -0.000000147 -0.000001447 7 7 -0.000000189 0.000000077 0.000002882 8 7 0.000000097 -0.000000434 0.000004176 9 7 -0.000000736 0.000001246 -0.000003444 10 6 -0.000000172 0.000000015 0.000000638 11 6 0.000000052 -0.000000201 -0.000000687 12 6 0.000000460 -0.000000617 0.000001197 13 6 -0.000000319 0.000000232 0.000001028 14 6 -0.000000391 0.000000542 -0.000001283 15 6 0.000000464 -0.000000617 -0.000001078 16 6 0.000000378 -0.000000305 0.000001138 17 6 -0.000000677 0.000001093 0.000001741 18 6 0.000000440 -0.000000706 -0.000001879 19 6 0.000000131 -0.000000202 0.000001957 20 6 -0.000000913 0.000001361 0.000001970 21 6 0.000000875 -0.000001159 0.000003176 22 6 0.000001148 -0.000001555 -0.000001917 23 6 -0.000000527 0.000000682 0.000002203 24 6 0.000000290 -0.000000287 -0.000002184 25 6 -0.000000078 0.000000222 0.000003552 26 6 0.000000565 -0.000000748 -0.000002823 27 6 -0.000000374 0.000000569 -0.000001899 28 6 0.000000320 -0.000000336 -0.000003192 29 6 -0.000000554 0.000000960 -0.000002177 30 6 -0.000000175 0.000000542 -0.000002910 31 6 -0.000000909 0.000000807 -0.000002984 32 1 0.000000567 -0.000000744 -0.000000570 33 1 0.000000554 -0.000000814 0.000000895 34 1 0.000000971 -0.000001346 0.000001078 35 1 -0.000000740 0.000001072 -0.000001307 36 1 -0.000000555 0.000000844 -0.000000876 37 1 -0.000000212 0.000000350 -0.000002080 38 1 -0.000000566 0.000000808 0.000001274 39 1 -0.000001217 0.000001607 0.000001354 40 1 0.000000435 -0.000000696 0.000002000 41 1 -0.000001493 0.000002007 0.000002256 42 1 0.000001018 -0.000001474 0.000003044 43 1 0.000001524 -0.000002110 -0.000002239 44 1 -0.000000605 0.000000769 0.000004207 45 1 0.000001070 -0.000001416 -0.000003046 46 1 -0.000000641 0.000000926 -0.000001447 47 1 0.000000569 -0.000000728 -0.000003581 48 1 -0.000001151 0.000001622 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 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= 1.36D-10 DEPred=-3.47D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.65375407D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63691 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 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0.00000 -0.00000 -0.00000 -3.13174 D102 0.02242 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01041 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13886 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.269081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761879 -1.632764 2.627177 2 9 0 -3.562666 -1.018534 1.751291 3 9 0 -6.953578 -0.906315 -1.481027 4 8 0 -0.769907 0.275832 -1.203392 5 7 0 -2.139069 1.986198 0.764165 6 7 0 1.556398 -1.068320 0.257606 7 7 0 -1.855475 2.696758 -0.349137 8 7 0 -3.726701 3.486137 0.631603 9 7 0 8.613825 0.927493 -1.746064 10 6 0 -1.497877 -0.216062 -0.101643 11 6 0 -0.873036 -1.582416 0.305176 12 6 0 -1.382084 0.793759 1.068277 13 6 0 -2.971753 -0.418641 -0.466336 14 6 0 -0.802249 -2.536120 -0.888750 15 6 0 0.489379 -1.405786 0.914328 16 6 0 -3.934346 -0.803653 0.467639 17 6 0 -3.417764 -0.207994 -1.772169 18 6 0 2.655997 -0.964085 1.077920 19 6 0 -5.274479 -0.974200 0.158655 20 6 0 -4.752301 -0.367945 -2.134262 21 6 0 -3.261239 2.458857 1.325392 22 6 0 2.411950 -1.233463 2.402319 23 6 0 -5.660310 -0.748658 -1.156165 24 6 0 3.943151 -0.572105 0.491540 25 6 0 -2.836368 3.584690 -0.383223 26 6 0 5.139644 -0.644917 1.221774 27 6 0 3.983067 -0.109459 -0.833042 28 6 0 6.342576 -0.258774 0.652486 29 6 0 5.180612 0.277843 -1.414186 30 6 0 6.368016 0.206140 -0.671393 31 6 0 7.605763 0.603534 -1.263695 32 1 0 -1.530969 -2.008811 1.069280 33 1 0 -0.331612 1.063826 1.198915 34 1 0 -1.765758 0.383472 2.000976 35 1 0 -0.133823 -2.135118 -1.652082 36 1 0 -1.794007 -2.674781 -1.327224 37 1 0 -0.424394 -3.511126 -0.570274 38 1 0 -0.985538 1.225464 -1.277840 39 1 0 -2.686364 0.083542 -2.517732 40 1 0 -5.988706 -1.269912 0.918380 41 1 0 -5.088723 -0.202471 -3.152010 42 1 0 -3.687374 2.035967 2.224077 43 1 0 3.095249 -1.209093 3.239878 44 1 0 -2.900808 4.328141 -1.165627 45 1 0 5.137249 -1.017163 2.241216 46 1 0 3.057642 -0.056213 -1.396388 47 1 0 7.264181 -0.319434 1.222296 48 1 0 5.204299 0.637500 -2.437926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771164 4.686017 0.000000 4 O 4.545587 4.266736 6.301772 0.000000 5 N 4.998319 3.468351 6.048719 2.944696 0.000000 6 N 2.562171 5.332765 8.687277 3.058260 4.821116 7 N 5.869731 4.596705 6.344601 2.787309 1.350838 8 N 7.094562 4.644639 5.845475 4.734543 2.188142 9 N 9.345224 12.817388 15.677280 9.421973 11.092648 10 C 3.815756 2.888024 5.669552 1.409166 2.451672 11 C 2.840276 3.105370 6.373431 2.395725 3.814251 12 C 3.593710 2.916479 6.358517 2.409043 1.444791 13 C 4.998392 2.372113 4.137916 2.423566 2.826790 14 C 3.952756 4.110083 6.391080 2.829685 4.997056 15 C 1.749179 4.155663 7.834845 2.983015 4.293814 16 C 5.235032 1.353545 3.594940 3.737821 3.330798 17 C 6.233267 3.618390 3.615853 2.751134 3.589224 18 C 2.536732 6.255250 9.944620 4.298674 5.638729 19 C 6.554763 2.338538 2.347879 4.869181 4.354468 20 C 7.394406 4.115340 2.358427 4.140100 4.557614 21 C 5.884003 3.516319 5.730073 4.167384 1.340764 22 C 1.712524 6.013823 10.143989 5.040172 5.810468 23 C 7.505985 3.595308 1.342733 4.996784 4.854506 24 C 3.975731 7.623881 11.078872 5.079833 6.603987 25 C 7.016531 5.125752 6.190777 3.986412 2.087559 26 C 4.702747 8.726407 12.394332 6.453836 7.753182 27 C 4.966853 8.027658 10.984765 4.782925 6.665088 28 C 6.077124 9.994920 13.481798 7.370041 8.774433 29 C 6.285558 9.388597 12.192017 5.954252 7.825690 30 C 6.759504 10.295031 13.392457 7.158060 8.809082 31 C 8.184049 11.681398 14.639033 8.382295 10.049166 32 H 2.797428 2.360843 6.092966 3.311170 4.052527 33 H 3.241489 3.883434 7.410397 2.565953 2.075254 34 H 3.293369 2.292780 6.379762 3.357273 2.058591 35 H 4.400761 4.958495 6.931686 2.533497 5.181168 36 H 4.822409 3.917724 5.456399 3.125737 5.120322 37 H 3.893478 4.631569 7.088353 3.855032 5.911126 38 H 5.145103 4.566481 6.340604 0.976647 2.465590 39 H 6.426987 4.495224 4.501521 2.331796 3.832815 40 H 6.972951 2.577325 2.611576 5.841840 5.044376 41 H 8.347112 5.199728 2.601012 4.762148 5.369092 42 H 5.780823 3.093389 5.749166 4.832932 2.128630 43 H 2.449391 6.824956 11.106643 6.073473 6.613405 44 H 7.958205 6.126451 6.627515 4.578578 3.128744 45 H 4.435289 8.713699 12.651303 6.959285 8.009161 46 H 4.893375 7.393404 10.047604 3.846769 5.987089 47 H 6.780742 10.862283 14.484373 8.413375 9.692624 48 H 7.109463 9.856554 12.292802 6.111139 8.123880 6 7 8 9 10 6 N 0.000000 7 N 5.117111 0.000000 8 N 6.985277 2.255318 0.000000 9 N 7.602975 10.709246 12.825309 0.000000 10 C 3.191238 2.945106 4.383102 10.308169 0.000000 11 C 2.483688 4.438991 5.825821 10.025355 1.556551 12 C 3.572002 2.419622 3.596779 10.385403 1.549793 13 C 4.631450 3.311423 4.125858 11.733516 1.531780 14 C 3.005292 5.365023 6.865236 10.069461 2.546783 15 C 1.297573 4.891375 6.464223 8.861630 2.529194 16 C 5.501130 4.152313 4.297942 12.859002 2.570161 17 C 5.440812 3.592124 4.418164 12.085079 2.544934 18 C 1.375826 5.982611 7.793748 6.859203 4.382416 19 C 6.832242 5.042160 4.744882 14.146709 3.860733 20 C 6.783159 4.579375 4.853433 13.434366 3.840037 21 C 6.065540 2.199277 1.324123 12.361071 3.507288 22 C 2.314959 6.420908 7.943116 7.768015 4.753070 23 C 7.360829 5.196051 4.986827 14.384310 4.326838 24 C 2.448988 6.709416 8.678455 5.391740 5.484835 25 C 6.430984 1.323532 1.353617 11.833214 4.039376 26 C 3.734774 7.909882 9.799285 4.832232 6.781742 27 C 2.828012 6.495967 8.632151 4.832473 5.530557 28 C 4.870194 8.771913 10.743144 3.509821 7.876753 29 C 4.212122 7.516116 9.686003 3.509863 6.824143 30 C 5.063492 8.598420 10.693900 2.592089 7.897793 31 C 6.457885 9.733089 11.845940 1.163537 9.214031 32 H 3.327938 4.925403 5.933570 10.929999 2.141520 33 H 2.999448 2.717552 4.209046 9.418722 2.165580 34 H 4.022904 3.298844 3.917527 11.048620 2.202772 35 H 2.764384 5.292332 7.051419 9.268752 2.819093 36 H 4.039507 5.460207 6.747535 11.021559 2.763158 37 H 3.252111 6.374537 7.830162 10.137713 3.497060 38 H 3.752396 1.945247 4.033682 9.615393 1.929748 39 H 5.199069 3.496009 4.751659 11.357904 2.709197 40 H 7.576665 5.867254 5.274363 15.005391 4.724256 41 H 7.518831 5.168706 5.456800 13.820757 4.711592 42 H 6.403182 3.227062 2.154185 12.973443 3.908261 43 H 3.358842 7.255781 8.682585 7.738171 5.766166 44 H 7.142414 2.102567 2.149676 12.020320 4.873403 45 H 4.093876 8.330746 10.071752 5.636193 7.082065 46 H 2.452303 5.728377 7.917595 5.653417 4.738635 47 H 5.836972 9.733188 11.646064 3.491064 8.862119 48 H 4.845916 7.644867 9.864051 3.491079 7.148842 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060866 0.000000 15 C 1.502810 2.892070 3.854883 2.489386 0.000000 16 C 3.162987 3.070266 1.395395 3.827697 4.486807 17 C 3.560904 3.635332 1.395886 3.611304 4.890576 18 C 3.665179 4.404112 5.861212 4.277680 2.217227 19 C 4.445684 4.370793 2.449858 4.851546 5.829182 20 C 4.740728 4.792095 2.440266 4.674954 6.151928 21 C 4.803774 2.523864 3.402071 5.991565 5.401072 22 C 3.912915 4.503775 6.154460 4.781121 2.437231 23 C 5.074314 5.062648 2.795194 5.183366 6.522072 24 C 4.924541 5.527778 6.982619 5.318023 3.578032 25 C 5.570238 3.465703 4.006482 6.469738 6.135885 26 C 6.153972 6.680291 8.288286 6.583088 4.722119 27 C 5.200661 5.763303 6.971341 5.365728 4.115778 28 C 7.344229 7.807117 9.382646 7.655732 5.970269 29 C 6.562272 7.035466 8.236782 6.632428 5.501296 30 C 7.522329 7.964659 9.362889 7.679839 6.298507 31 C 8.895491 9.287393 10.656663 8.982910 7.708701 32 H 1.094781 2.806522 2.638677 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188013 2.618014 34 H 2.745433 1.088792 2.861020 4.219346 3.076993 35 H 2.163972 4.187700 3.522235 1.090996 2.739848 36 H 2.169373 4.235431 2.686705 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786092 3.728868 39 H 3.745982 3.881368 2.131164 3.614706 4.907389 40 H 5.161760 5.049967 3.426967 5.636341 6.479511 41 H 5.623913 5.704601 3.426534 5.379788 7.007017 42 H 4.969444 2.862397 3.711540 6.238398 5.568336 43 H 4.949659 5.364119 7.153275 5.830699 3.498204 44 H 6.419486 4.448450 4.798539 7.183222 6.978359 45 H 6.339659 6.867090 8.570005 6.883425 4.849160 46 H 4.546959 5.148611 6.111461 4.615884 3.709006 47 H 8.285562 8.718992 10.374762 8.627717 6.868257 48 H 7.027562 7.463131 8.476463 6.967813 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620484 6.751685 0.000000 19 C 1.385826 2.786134 7.983583 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439882 4.090414 6.840428 4.147324 4.709914 22 C 6.648549 7.243169 1.373374 8.011394 8.523860 23 C 2.370382 2.387633 8.613855 1.388699 1.387839 24 C 7.880935 7.709735 1.467738 9.232399 9.085560 25 C 4.602942 4.080643 7.279585 5.198221 4.728664 26 C 9.106658 9.076553 2.508200 10.473424 10.449415 27 C 8.053516 7.460829 2.478564 9.350583 8.835533 28 C 10.293017 10.057125 3.777476 11.649535 11.440025 29 C 9.369812 8.619528 3.758545 10.646614 9.979896 30 C 10.414208 9.856201 4.267154 11.731576 11.230806 31 C 11.753800 11.065047 5.695681 13.054232 12.426722 32 H 2.755104 3.857041 4.315346 3.989176 4.830331 33 H 4.123341 4.468691 3.612875 5.446800 5.718613 34 H 2.909152 4.161199 4.713794 4.189098 5.155993 35 H 4.550823 3.809527 4.075209 5.572508 4.968474 36 H 3.362098 2.986570 5.339825 4.148915 3.837227 37 H 4.552740 4.616871 4.323513 5.521835 5.572830 38 H 3.982396 2.866162 4.858447 5.029618 4.178626 39 H 3.355147 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651582 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348061 4.591082 7.110016 3.980700 5.089988 43 H 7.567357 8.279018 2.219692 8.921965 9.548453 44 H 5.483710 4.605612 7.994951 5.958427 5.139991 45 H 9.245810 9.484211 2.740928 10.618050 10.833720 46 H 7.274693 6.488076 2.666037 8.525556 7.850913 47 H 11.234367 11.094286 4.655296 12.600717 12.476566 48 H 9.697116 8.688962 4.628184 10.915338 10.011844 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711880 8.835113 0.000000 24 C 7.860361 2.536345 9.745386 0.000000 25 C 2.089828 7.649751 5.229722 8.000377 0.000000 26 C 8.956506 3.029916 11.059130 1.403617 9.169643 27 C 7.983425 3.768203 9.669938 1.403621 7.768769 28 C 10.003579 4.411548 12.148270 2.425144 10.004895 29 C 9.139309 4.951287 10.892469 2.426007 8.733276 30 C 10.088828 5.212544 12.075896 2.799651 9.809094 31 C 11.324193 6.617394 13.335242 4.228204 10.894982 32 H 4.797863 4.233766 4.857164 5.688928 5.924617 33 H 3.247280 3.775294 6.101354 4.631441 3.889951 34 H 2.645771 4.497644 5.139726 5.981903 4.132603 35 H 6.304816 4.871562 5.719289 4.864138 6.452129 36 H 5.961828 5.803185 4.322905 6.375275 6.415500 37 H 6.876187 4.697755 5.948892 5.370357 7.496880 38 H 3.671089 5.579679 5.075968 5.536599 3.129195 39 H 4.554362 7.206539 3.375022 7.309996 4.103251 40 H 4.637721 8.530793 2.164090 9.965485 5.932838 41 H 5.519919 9.390080 2.146725 9.746119 5.204025 42 H 1.080769 6.922621 4.803399 8.247947 3.149725 43 H 7.584461 1.081201 9.808007 2.945854 8.443417 44 H 3.135173 8.478625 5.778306 8.578950 1.081216 45 H 9.135429 2.738611 11.322613 2.164559 9.573051 46 H 7.325430 4.029021 8.748706 2.148149 7.001574 47 H 10.886414 5.076618 13.148528 3.409852 10.947191 48 H 9.441676 5.892850 11.027423 3.411071 8.806819 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134409 8.076451 7.512770 8.386293 33 H 5.731925 4.911405 6.825880 6.150665 7.008472 34 H 7.024907 6.428346 8.244755 7.741224 8.563368 35 H 6.187827 4.660784 7.125689 5.841421 6.979767 36 H 7.661152 6.340322 8.715522 7.574356 8.680348 37 H 6.510384 5.573697 7.606892 6.817959 7.743715 38 H 6.874900 5.164001 7.722071 6.240031 7.448594 39 H 8.704077 6.881623 9.575448 7.946375 9.241525 40 H 11.150015 10.190701 12.375525 11.514776 12.545703 41 H 11.133069 9.363955 12.047903 10.426408 11.729335 42 H 9.279439 8.531383 10.408440 9.745211 10.622752 43 H 2.927557 4.311159 4.259441 5.312252 5.292629 44 H 9.750890 8.196990 10.477856 9.043011 10.156095 45 H 1.085282 3.406924 2.133549 3.878258 3.390361 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785039 0.000000 33 H 8.323355 3.300964 0.000000 34 H 9.926324 2.578023 1.778471 0.000000 35 H 8.219018 3.061663 4.289587 4.727721 0.000000 36 H 9.955253 2.501186 4.743117 4.520024 1.775663 37 H 9.049568 2.483867 4.905999 4.855767 1.774300 38 H 8.613794 4.033237 2.566722 3.473950 3.486974 39 H 10.381275 4.310398 4.507691 4.621276 3.491026 40 H 13.895353 4.521079 6.125990 4.662508 6.452558 41 H 12.859446 5.808594 6.569944 6.159439 5.525934 42 H 11.905938 4.726930 3.641037 2.544233 6.711951 43 H 6.626653 5.172324 4.590758 5.263129 5.934282 44 H 11.147661 6.857713 4.779914 5.184220 7.047451 45 H 4.583081 6.842655 5.943513 7.047765 6.647691 46 H 4.597639 5.563048 4.413290 5.916130 3.817417 47 H 2.673705 8.957236 7.720753 9.090667 8.141820 48 H 2.673388 8.041598 6.637370 8.267411 6.066342 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983462 4.821910 0.000000 39 H 3.134000 4.672338 2.394603 0.000000 40 H 4.961037 6.180671 6.006827 4.954207 0.000000 41 H 4.505254 6.274434 4.731558 2.501088 4.303193 42 H 6.195782 7.016101 4.496694 5.224819 4.234360 43 H 6.849195 5.674900 6.556650 8.261236 9.376102 44 H 7.091688 8.242644 3.647939 4.459910 6.724314 45 H 7.970180 6.712391 7.409565 9.223234 11.207169 46 H 5.513636 4.974280 4.243118 5.854105 9.416348 47 H 9.700438 8.515538 8.757583 10.637836 13.290402 48 H 7.821838 7.237500 6.324997 7.910486 11.840032 41 42 43 44 45 41 H 0.000000 42 H 5.989716 0.000000 43 H 10.432972 7.587241 0.000000 44 H 5.409171 4.166875 9.274812 0.000000 45 H 11.589699 9.337872 2.281211 10.236661 0.000000 46 H 8.334678 7.936008 4.777605 7.401280 4.298879 47 H 13.105056 11.246690 4.716156 11.429311 2.459445 48 H 10.351897 10.136657 6.332097 8.996240 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1690298226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1147712540 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001183 -0.000001787 -0.000001680 2 9 0.000000799 -0.000001191 0.000000963 3 9 -0.000000590 0.000000884 0.000002729 4 8 -0.000000665 0.000000688 0.000000410 5 7 0.000000385 -0.000000784 0.000002375 6 7 0.000000051 -0.000000187 -0.000001403 7 7 -0.000000067 0.000000216 0.000002395 8 7 0.000000403 -0.000000492 0.000003899 9 7 -0.000000839 0.000001229 -0.000003402 10 6 0.000000264 -0.000000063 0.000000672 11 6 0.000000240 -0.000000067 -0.000000468 12 6 0.000000547 -0.000000708 0.000001173 13 6 -0.000000072 0.000000349 0.000001113 14 6 -0.000000336 0.000000451 -0.000001328 15 6 0.000000413 -0.000000592 -0.000000926 16 6 -0.000000012 -0.000000474 0.000001704 17 6 -0.000000968 0.000001131 0.000001268 18 6 0.000000346 -0.000000771 -0.000001906 19 6 0.000000201 -0.000000151 0.000001864 20 6 -0.000001109 0.000001289 0.000002068 21 6 0.000000526 -0.000000700 0.000003179 22 6 0.000001224 -0.000001559 -0.000001729 23 6 -0.000000503 0.000000750 0.000002059 24 6 0.000000353 -0.000000294 -0.000002173 25 6 -0.000000507 0.000000267 0.000004094 26 6 0.000000829 -0.000000763 -0.000002757 27 6 -0.000000376 0.000000708 -0.000002184 28 6 0.000000265 -0.000000399 -0.000003117 29 6 -0.000000559 0.000000959 -0.000002111 30 6 -0.000000289 0.000000532 -0.000002911 31 6 -0.000000705 0.000000886 -0.000003071 32 1 0.000000547 -0.000000736 -0.000000598 33 1 0.000000548 -0.000000770 0.000000896 34 1 0.000000884 -0.000001390 0.000001089 35 1 -0.000000740 0.000001084 -0.000001306 36 1 -0.000000606 0.000000836 -0.000000903 37 1 -0.000000238 0.000000382 -0.000002074 38 1 -0.000000618 0.000000841 0.000001359 39 1 -0.000001071 0.000001622 0.000001346 40 1 0.000000462 -0.000000677 0.000001991 41 1 -0.000001456 0.000001996 0.000002286 42 1 0.000001009 -0.000001490 0.000003100 43 1 0.000001618 -0.000002085 -0.000002205 44 1 -0.000000534 0.000000640 0.000004249 45 1 0.000001028 -0.000001470 -0.000003021 46 1 -0.000000661 0.000000945 -0.000001422 47 1 0.000000564 -0.000000752 -0.000003591 48 1 -0.000001171 0.000001667 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000065 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= -1.56D-10 DEPred=-1.27D-11 R= 1.23D+01 Trust test= 1.23D+01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.72373403D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63691 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 -0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87903 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17842 -0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 -0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 0.00000 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0.00783 D104 -3.12120 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00001 -0.00001 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.615088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632839 2.627167 2 9 0 -3.562654 -1.018492 1.751313 3 9 0 -6.953601 -0.906284 -1.480968 4 8 0 -0.769912 0.275774 -1.203433 5 7 0 -2.139021 1.986196 0.764113 6 7 0 1.556385 -1.068335 0.257607 7 7 0 -1.855434 2.696729 -0.349208 8 7 0 -3.726618 3.486174 0.631562 9 7 0 8.613786 0.927625 -1.746012 10 6 0 -1.497872 -0.216089 -0.101663 11 6 0 -0.873046 -1.582443 0.305175 12 6 0 -1.382051 0.793751 1.068237 13 6 0 -2.971757 -0.418654 -0.466334 14 6 0 -0.802269 -2.536165 -0.888737 15 6 0 0.489370 -1.405821 0.914326 16 6 0 -3.934346 -0.803631 0.467661 17 6 0 -3.417779 -0.208028 -1.772167 18 6 0 2.655986 -0.964115 1.077920 19 6 0 -5.274485 -0.974161 0.158695 20 6 0 -4.752324 -0.367965 -2.134241 21 6 0 -3.261165 2.458896 1.325360 22 6 0 2.411946 -1.233526 2.402314 23 6 0 -5.660327 -0.748641 -1.156125 24 6 0 3.943135 -0.572107 0.491547 25 6 0 -2.836306 3.584686 -0.383286 26 6 0 5.139638 -0.644984 1.221759 27 6 0 3.983035 -0.109365 -0.833002 28 6 0 6.342564 -0.258807 0.652482 29 6 0 5.180575 0.277971 -1.414134 30 6 0 6.367988 0.206205 -0.671362 31 6 0 7.605729 0.603637 -1.263652 32 1 0 -1.530985 -2.008821 1.069284 33 1 0 -0.331573 1.063804 1.198860 34 1 0 -1.765722 0.383484 2.000946 35 1 0 -0.133832 -2.135185 -1.652072 36 1 0 -1.794027 -2.674817 -1.327215 37 1 0 -0.424431 -3.511173 -0.570245 38 1 0 -0.985530 1.225408 -1.277893 39 1 0 -2.686382 0.083481 -2.517743 40 1 0 -5.988708 -1.269845 0.918434 41 1 0 -5.088755 -0.202508 -3.151989 42 1 0 -3.687290 2.036034 2.224062 43 1 0 3.095248 -1.209167 3.239870 44 1 0 -2.900745 4.328123 -1.165704 45 1 0 5.137253 -1.017309 2.241173 46 1 0 3.057602 -0.056072 -1.396331 47 1 0 7.264178 -0.319517 1.222274 48 1 0 5.204250 0.637703 -2.437848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454897 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545621 4.266738 6.301769 0.000000 5 N 4.998359 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058255 4.821072 7 N 5.869777 4.596701 6.344595 2.787307 1.350838 8 N 7.094598 4.644647 5.845502 4.734552 2.188142 9 N 9.345220 12.817345 15.677277 9.421947 11.092527 10 C 3.815778 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373433 2.395726 3.814250 12 C 3.593748 2.916479 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110100 6.391098 2.829679 4.997057 15 C 1.749177 4.155655 7.834844 2.983027 4.293807 16 C 5.235032 1.353545 3.594940 3.737821 3.330797 17 C 6.233277 3.618390 3.615853 2.751131 3.589228 18 C 2.536732 6.255230 9.944617 4.298682 5.638697 19 C 6.554759 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115341 2.358427 4.140097 4.557618 21 C 5.884034 3.516328 5.730096 4.167392 1.340764 22 C 1.712524 6.013808 10.143985 5.040200 5.810475 23 C 7.505984 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623853 11.078869 5.079830 6.603926 25 C 7.016574 5.125753 6.190787 3.986417 2.087559 26 C 4.702747 8.726387 12.394331 6.453846 7.753156 27 C 4.966851 8.027617 10.984760 4.782893 6.664963 28 C 6.077123 9.994894 13.481797 7.370042 8.774383 29 C 6.285555 9.388553 12.192012 5.954217 7.825554 30 C 6.759502 10.294994 13.392454 7.158042 8.808982 31 C 8.184046 11.681357 14.639029 8.382272 10.049053 32 H 2.797423 2.360846 6.092958 3.311170 4.052530 33 H 3.241539 3.883432 7.410397 2.565958 2.075255 34 H 3.293398 2.292775 6.379758 3.357273 2.058590 35 H 4.400742 4.958513 6.931718 2.533495 5.181169 36 H 4.822395 3.917753 5.456423 3.125720 5.120324 37 H 3.893445 4.631580 7.088365 3.855030 5.911126 38 H 5.145143 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331790 3.832821 40 H 6.972942 2.577324 2.611575 5.841839 5.044374 41 H 8.347118 5.199729 2.601012 4.762145 5.369097 42 H 5.780848 3.093405 5.749198 4.832942 2.128631 43 H 2.449393 6.824942 11.106639 6.073504 6.613418 44 H 7.958249 6.126451 6.627522 4.578580 3.128744 45 H 4.435289 8.713688 12.651301 6.959308 8.009177 46 H 4.893372 7.393356 10.047597 3.846712 5.986925 47 H 6.780742 10.862262 14.484373 8.413384 9.692594 48 H 7.109460 9.856503 12.292797 6.111087 8.123707 6 7 8 9 10 6 N 0.000000 7 N 5.117074 0.000000 8 N 6.985235 2.255318 0.000000 9 N 7.602977 10.709125 12.825154 0.000000 10 C 3.191220 2.945104 4.383113 10.308132 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571959 2.419622 3.596780 10.385310 1.549793 13 C 4.631441 3.311420 4.125878 11.733492 1.531781 14 C 3.005308 5.365019 6.865253 10.069501 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529195 16 C 5.501119 4.152308 4.297958 12.858973 2.570163 17 C 5.440811 3.592123 4.418192 12.085071 2.544934 18 C 1.375826 5.982590 7.793711 6.859202 4.382408 19 C 6.832235 5.042153 4.744901 14.146687 3.860733 20 C 6.783160 4.579373 4.853465 13.434365 3.840038 21 C 6.065496 2.199277 1.324123 12.360929 3.507298 22 C 2.314959 6.420927 7.943116 7.768011 4.753079 23 C 7.360827 5.196046 4.986854 14.384301 4.326838 24 C 2.448989 6.709364 8.678385 5.391738 5.484816 25 C 6.430947 1.323532 1.353616 11.833072 4.039382 26 C 3.734771 7.909868 9.799249 4.832231 6.781736 27 C 2.828018 6.495841 8.632010 4.832472 5.530515 28 C 4.870193 8.771873 10.743079 3.509821 7.876738 29 C 4.212127 7.515976 9.685842 3.509861 6.824100 30 C 5.063493 8.598324 10.693778 2.592089 7.897762 31 C 6.457886 9.732978 11.845799 1.163537 9.213996 32 H 3.327940 4.925402 5.933581 10.930003 2.141519 33 H 2.999393 2.717556 4.209042 9.418612 2.165581 34 H 4.022861 3.298845 3.917526 11.048528 2.202771 35 H 2.764395 5.292330 7.051437 9.268789 2.819096 36 H 4.039518 5.460199 6.747557 11.021595 2.763156 37 H 3.252143 6.374534 7.830176 10.137787 3.497060 38 H 3.752380 1.945244 4.033688 9.615335 1.929747 39 H 5.199069 3.496010 4.751688 11.357902 2.709195 40 H 7.576656 5.867246 5.274379 15.005365 4.724257 41 H 7.518835 5.168705 5.456835 13.820766 4.711593 42 H 6.403138 3.227062 2.154185 12.973300 3.908274 43 H 3.358843 7.255809 8.682590 7.738162 5.766178 44 H 7.142379 2.102566 2.149676 12.020173 4.873407 45 H 4.093868 8.330776 10.071763 5.636194 7.082070 46 H 2.452314 5.728203 7.917417 5.653416 4.738578 47 H 5.836969 9.733171 11.646021 3.491064 8.862112 48 H 4.845923 7.644681 9.863846 3.491078 7.148787 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486803 17 C 3.560903 3.635333 1.395886 3.611311 4.890579 18 C 3.665178 4.404081 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829179 20 C 4.740728 4.792096 2.440267 4.674966 6.151931 21 C 4.803781 2.523864 3.402090 5.991581 5.401064 22 C 3.912916 4.503779 6.154463 4.781115 2.437231 23 C 5.074316 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527725 6.982608 5.318041 3.578032 25 C 5.570242 3.465703 4.006491 6.469746 6.135884 26 C 6.153968 6.680266 8.288282 6.583086 4.722117 27 C 5.200667 5.763201 6.971316 5.365781 4.115781 28 C 7.344227 7.807075 9.382637 7.655740 5.970267 29 C 6.562278 7.035358 8.236755 6.632483 5.501299 30 C 7.522331 7.964579 9.362870 7.679872 6.298507 31 C 8.895493 9.287306 10.656641 8.982947 7.708701 32 H 1.094781 2.806527 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076978 35 H 2.163972 4.187696 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745978 3.881368 2.131164 3.614704 4.907394 40 H 5.161763 5.049966 3.426967 5.636363 6.479506 41 H 5.623913 5.704603 3.426535 5.379798 7.007021 42 H 4.969454 2.862398 3.711564 6.238419 5.568326 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339650 6.867098 8.570007 6.883399 4.849153 46 H 4.546969 5.148477 6.111426 4.615963 3.709013 47 H 8.285558 8.718966 10.374757 8.627715 6.868254 48 H 7.027571 7.462998 8.476429 6.967887 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762026 1.392008 8.096692 2.428515 0.000000 21 C 3.439899 4.090438 6.840388 4.147342 4.709940 22 C 6.648542 7.243178 1.373374 8.011386 8.523866 23 C 2.370383 2.387632 8.613852 1.388699 1.387838 24 C 7.880918 7.709735 1.467739 9.232386 9.085562 25 C 4.602947 4.080659 7.279559 5.198226 4.728680 26 C 9.106647 9.076558 2.508199 10.473415 10.449420 27 C 8.053487 7.460819 2.478565 9.350562 8.835530 28 C 10.293001 10.057127 3.777475 11.649523 11.440030 29 C 9.369781 8.619518 3.758545 10.646591 9.979893 30 C 10.414184 9.856196 4.267154 11.731557 11.230807 31 C 11.753773 11.065041 5.695679 13.054211 12.426721 32 H 2.755100 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612837 5.446799 5.718615 34 H 2.909147 4.161197 4.713757 4.189093 5.155990 35 H 4.550846 3.809549 4.075211 5.572536 4.968502 36 H 3.362124 2.986570 5.339830 4.148945 3.837236 37 H 4.552750 4.616873 4.323531 5.521848 5.572836 38 H 3.982395 2.866162 4.858447 5.029615 4.178624 39 H 3.355148 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591111 7.109970 3.980729 5.090021 43 H 7.567351 8.279029 2.219692 8.921956 9.548459 44 H 5.483713 4.605625 7.994929 5.958430 5.140004 45 H 9.245805 9.484219 2.740926 10.618044 10.833726 46 H 7.274658 6.488059 2.666038 8.525530 7.850906 47 H 11.234355 11.094292 4.655296 12.600707 12.476572 48 H 9.697080 8.688946 4.628185 10.915311 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711903 8.835111 0.000000 24 C 7.860291 2.536344 9.745382 0.000000 25 C 2.089828 7.649763 5.229732 8.000318 0.000000 26 C 8.956467 3.029917 11.059128 1.403617 9.169621 27 C 7.983291 3.768200 9.669929 1.403621 7.768634 28 C 10.003514 4.411547 12.148267 2.425143 10.004845 29 C 9.139160 4.951282 10.892459 2.426007 8.733121 30 C 10.088712 5.212540 12.075889 2.799650 9.808983 31 C 11.324061 6.617390 13.335234 4.228202 10.894852 32 H 4.797874 4.233764 4.857156 5.688929 5.924622 33 H 3.247275 3.775304 6.101354 4.631374 3.889951 34 H 2.645770 4.497636 5.139723 5.981847 4.132603 35 H 6.304831 4.871552 5.719319 4.864152 6.452139 36 H 5.961850 5.803181 4.322927 6.375289 6.415507 37 H 6.876199 4.697746 5.948903 5.370395 7.496887 38 H 3.671094 5.579706 5.075965 5.536580 3.129198 39 H 4.554384 7.206554 3.375023 7.310001 4.103270 40 H 4.637736 8.530780 2.164090 9.965469 5.932840 41 H 5.519946 9.390090 2.146725 9.746127 5.204044 42 H 1.080769 6.922606 4.803431 8.247872 3.149724 43 H 7.584460 1.081201 9.808004 2.945851 8.443437 44 H 3.135173 8.478642 5.778314 8.578894 1.081216 45 H 9.135433 2.738615 11.322612 2.164558 9.573076 46 H 7.325263 4.029016 8.748693 2.148149 7.001395 47 H 10.886370 5.076619 13.148527 3.409852 10.947164 48 H 9.441490 5.892845 11.027411 3.411071 8.806615 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731896 4.911277 6.825829 6.150533 7.008376 34 H 7.024876 6.428249 8.244708 7.741121 8.563289 35 H 6.187818 4.660839 7.125691 5.841478 6.979797 36 H 7.661149 6.340366 8.715528 7.574403 8.680376 37 H 6.510391 5.573787 7.606917 6.818054 7.743778 38 H 6.874904 5.163932 7.722060 6.239957 7.448549 39 H 8.704087 6.881618 9.575456 7.946370 9.241526 40 H 11.150002 10.190678 12.375508 11.514751 12.545681 41 H 11.133080 9.363960 12.047914 10.426415 11.729344 42 H 9.279392 8.531252 10.408368 9.745065 10.622635 43 H 2.927560 4.311151 4.259439 5.312242 5.292622 44 H 9.750873 8.196854 10.477809 9.042853 10.155983 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149167 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323250 3.300970 0.000000 34 H 9.926237 2.578027 1.778472 0.000000 35 H 8.219053 3.061663 4.289574 4.727716 0.000000 36 H 9.955286 2.501189 4.743112 4.520029 1.775664 37 H 9.049638 2.483864 4.905994 4.855764 1.774300 38 H 8.613741 4.033237 2.566725 3.473949 3.486974 39 H 10.381275 4.310387 4.507693 4.621274 3.491042 40 H 13.895328 4.521077 6.125988 4.662503 6.452587 41 H 12.859456 5.808583 6.569947 6.159438 5.525961 42 H 11.905805 4.726946 3.641031 2.544233 6.711970 43 H 6.626643 5.172323 4.590776 5.263127 5.934270 44 H 11.147528 6.857716 4.779915 5.184219 7.047461 45 H 4.583081 6.842647 5.943526 7.047766 6.647657 46 H 4.597638 5.563058 4.413122 5.916009 3.817508 47 H 2.673705 8.957234 7.720723 9.090635 8.141810 48 H 2.673387 8.041608 6.637209 8.267287 6.066422 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821909 0.000000 39 H 3.133985 4.672334 2.394603 0.000000 40 H 4.961072 6.180687 6.006824 4.954206 0.000000 41 H 4.505258 6.274439 4.731557 2.501090 4.303193 42 H 6.195815 7.016118 4.496699 5.224844 4.234386 43 H 6.849190 5.674888 6.556683 8.261253 9.376087 44 H 7.091691 8.242649 3.647940 4.459927 6.724314 45 H 7.970155 6.712359 7.409594 9.223247 11.207159 46 H 5.513702 4.974405 4.243010 5.854092 9.416321 47 H 9.700433 8.515545 8.757586 10.637847 13.290388 48 H 7.821904 7.237622 6.324893 7.910475 11.840003 41 42 43 44 45 41 H 0.000000 42 H 5.989749 0.000000 43 H 10.432983 7.587227 0.000000 44 H 5.409189 4.166874 9.274837 0.000000 45 H 11.589708 9.337866 2.281225 10.236692 0.000000 46 H 8.334681 7.935850 4.777594 7.401098 4.298879 47 H 13.105068 11.246637 4.716158 11.429289 2.459447 48 H 10.351903 10.136479 6.332085 8.996026 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699030810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156445818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3483 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 5 cycles NFock= 5 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 0.000001311 -0.000001671 -0.000001206 2 9 0.000000909 -0.000001212 0.000001071 3 9 -0.000000682 0.000000899 0.000002674 4 8 -0.000000415 0.000000840 0.000000710 5 7 0.000000424 -0.000000425 0.000002389 6 7 0.000000033 -0.000000184 -0.000001375 7 7 -0.000000293 0.000000349 0.000002816 8 7 0.000000322 -0.000000418 0.000004185 9 7 -0.000000859 0.000001224 -0.000003365 10 6 -0.000000191 0.000000166 0.000000467 11 6 0.000000264 -0.000000431 -0.000000660 12 6 0.000000493 -0.000000884 0.000001240 13 6 -0.000000232 0.000000178 0.000001321 14 6 -0.000000409 0.000000724 -0.000001176 15 6 0.000000497 -0.000000611 -0.000001382 16 6 0.000000349 -0.000000315 0.000001184 17 6 -0.000000810 0.000001121 0.000001457 18 6 0.000000811 -0.000000602 -0.000001790 19 6 -0.000000068 -0.000000179 0.000001734 20 6 -0.000000940 0.000001362 0.000001996 21 6 0.000000423 -0.000000985 0.000003137 22 6 0.000001051 -0.000001583 -0.000002063 23 6 -0.000000535 0.000000604 0.000002345 24 6 0.000000082 -0.000000297 -0.000002248 25 6 -0.000000058 0.000000089 0.000003365 26 6 0.000000407 -0.000000769 -0.000002807 27 6 -0.000000393 0.000000448 -0.000001661 28 6 0.000000377 -0.000000341 -0.000003133 29 6 -0.000000787 0.000001004 -0.000002335 30 6 -0.000000402 0.000000445 -0.000002655 31 6 -0.000000258 0.000000964 -0.000003324 32 1 0.000000484 -0.000000732 -0.000000558 33 1 0.000000580 -0.000000844 0.000000855 34 1 0.000000994 -0.000001312 0.000001149 35 1 -0.000000753 0.000001050 -0.000001320 36 1 -0.000000593 0.000000835 -0.000000896 37 1 -0.000000204 0.000000326 -0.000002097 38 1 -0.000000601 0.000000784 0.000001260 39 1 -0.000001232 0.000001602 0.000001324 40 1 0.000000469 -0.000000682 0.000002008 41 1 -0.000001444 0.000002003 0.000002302 42 1 0.000001060 -0.000001597 0.000003136 43 1 0.000001488 -0.000002141 -0.000002214 44 1 -0.000000628 0.000000768 0.000004251 45 1 0.000001111 -0.000001417 -0.000003086 46 1 -0.000000648 0.000000938 -0.000001456 47 1 0.000000611 -0.000000737 -0.000003585 48 1 -0.000001114 0.000001643 -0.000001984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004251 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000054 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= 1.36D-10 DEPred=-3.62D-11 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.37487798D-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= 1.94037784D-03 Quartic linear search produced a step of -0.92457. Iteration 1 RMS(Cart)= 0.00006348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 -0.00000 0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 0.00000 -0.00000 1.84560 R7 2.55271 0.00000 -0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 -0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 -0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 0.00000 -0.00000 2.63692 R25 2.63784 0.00000 -0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 -0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 -0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 0.00000 2.61974 R46 2.04981 0.00000 -0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 -0.00000 0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 -0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 -0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 0.00000 -0.00000 1.56207 A2 1.85975 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.974302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761880 -1.632777 2.627175 2 9 0 -3.562668 -1.018524 1.751294 3 9 0 -6.953579 -0.906306 -1.481024 4 8 0 -0.769907 0.275827 -1.203394 5 7 0 -2.139064 1.986197 0.764162 6 7 0 1.556397 -1.068324 0.257606 7 7 0 -1.855471 2.696755 -0.349141 8 7 0 -3.726696 3.486137 0.631600 9 7 0 8.613819 0.927514 -1.746058 10 6 0 -1.497876 -0.216064 -0.101643 11 6 0 -0.873037 -1.582418 0.305176 12 6 0 -1.382080 0.793758 1.068275 13 6 0 -2.971753 -0.418641 -0.466335 14 6 0 -0.802252 -2.536123 -0.888749 15 6 0 0.489378 -1.405791 0.914328 16 6 0 -3.934348 -0.803646 0.467641 17 6 0 -3.417763 -0.207998 -1.772169 18 6 0 2.655997 -0.964093 1.077919 19 6 0 -5.274481 -0.974190 0.158658 20 6 0 -4.752301 -0.367946 -2.134262 21 6 0 -3.261234 2.458859 1.325391 22 6 0 2.411952 -1.233478 2.402317 23 6 0 -5.660311 -0.748651 -1.156163 24 6 0 3.943150 -0.572109 0.491539 25 6 0 -2.836364 3.584688 -0.383227 26 6 0 5.139643 -0.644916 1.221774 27 6 0 3.983066 -0.109461 -0.833043 28 6 0 6.342573 -0.258767 0.652488 29 6 0 5.180610 0.277846 -1.414184 30 6 0 6.368012 0.206148 -0.671390 31 6 0 7.605758 0.603550 -1.263690 32 1 0 -1.530971 -2.008813 1.069281 33 1 0 -0.331607 1.063824 1.198910 34 1 0 -1.765753 0.383472 2.000975 35 1 0 -0.133829 -2.135122 -1.652083 36 1 0 -1.794011 -2.674786 -1.327220 37 1 0 -0.424396 -3.511129 -0.570273 38 1 0 -0.985537 1.225459 -1.277843 39 1 0 -2.686362 0.083533 -2.517733 40 1 0 -5.988709 -1.269896 0.918384 41 1 0 -5.088722 -0.202476 -3.152011 42 1 0 -3.687367 2.035970 2.224077 43 1 0 3.095252 -1.209113 3.239875 44 1 0 -2.900804 4.328137 -1.165633 45 1 0 5.137248 -1.017162 2.241217 46 1 0 3.057640 -0.056219 -1.396389 47 1 0 7.264179 -0.319424 1.222299 48 1 0 5.204295 0.637505 -2.437924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454906 0.000000 3 F 8.771166 4.686016 0.000000 4 O 4.545591 4.266737 6.301771 0.000000 5 N 4.998326 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332767 8.687276 3.058259 4.821113 7 N 5.869739 4.596700 6.344597 2.787309 1.350838 8 N 7.094569 4.644630 5.845469 4.734543 2.188142 9 N 9.345223 12.817385 15.677277 9.421968 11.092633 10 C 3.815759 2.888025 5.669552 1.409167 2.451672 11 C 2.840276 3.105375 6.373432 2.395725 3.814251 12 C 3.593717 2.916478 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952754 4.110089 6.391081 2.829684 4.997056 15 C 1.749178 4.155667 7.834845 2.983016 4.293815 16 C 5.235035 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255253 9.944620 4.298675 5.638729 19 C 6.554766 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557616 21 C 5.884009 3.516311 5.730071 4.167384 1.340765 22 C 1.712524 6.013827 10.143990 5.040176 5.810474 23 C 7.505988 3.595308 1.342733 4.996782 4.854505 24 C 3.975731 7.623882 11.078871 5.079832 6.603982 25 C 7.016539 5.125745 6.190771 3.986412 2.087559 26 C 4.702747 8.726407 12.394331 6.453835 7.753176 27 C 4.966853 8.027658 10.984764 4.782923 6.665082 28 C 6.077124 9.994919 13.481797 7.370038 8.774424 29 C 6.285558 9.388596 12.192014 5.954249 7.825681 30 C 6.759504 10.295030 13.392455 7.158057 8.809072 31 C 8.184049 11.681395 14.639030 8.382291 10.049153 32 H 2.797428 2.360849 6.092967 3.311170 4.052528 33 H 3.241498 3.883434 7.410396 2.565953 2.075254 34 H 3.293374 2.292779 6.379764 3.357273 2.058591 35 H 4.400760 4.958499 6.931684 2.533494 5.181166 36 H 4.822406 3.917729 5.456401 3.125738 5.120323 37 H 3.893472 4.631578 7.088357 3.855030 5.911125 38 H 5.145108 4.566480 6.340602 0.976647 2.465590 39 H 6.426987 4.495224 4.501521 2.331794 3.832820 40 H 6.972955 2.577325 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369095 42 H 5.780830 3.093380 5.749165 4.832932 2.128631 43 H 2.449391 6.824961 11.106646 6.073478 6.613412 44 H 7.958212 6.126443 6.627507 4.578577 3.128744 45 H 4.435289 8.713700 12.651303 6.959285 8.009156 46 H 4.893375 7.393404 10.047602 3.846767 5.987085 47 H 6.780742 10.862283 14.484371 8.413373 9.692614 48 H 7.109463 9.856552 12.292799 6.111135 8.123870 6 7 8 9 10 6 N 0.000000 7 N 5.117109 0.000000 8 N 6.985274 2.255318 0.000000 9 N 7.602976 10.709230 12.825292 0.000000 10 C 3.191236 2.945105 4.383101 10.308163 0.000000 11 C 2.483687 4.438991 5.825820 10.025355 1.556551 12 C 3.571999 2.419622 3.596779 10.385391 1.549793 13 C 4.631449 3.311421 4.125856 11.733512 1.531781 14 C 3.005294 5.365022 6.865235 10.069466 2.546783 15 C 1.297573 4.891376 6.464223 8.861631 2.529194 16 C 5.501131 4.152309 4.297935 12.858999 2.570162 17 C 5.440810 3.592125 4.418165 12.085075 2.544934 18 C 1.375826 5.982612 7.793748 6.859203 4.382416 19 C 6.832243 5.042155 4.744874 14.146706 3.860733 20 C 6.783158 4.579375 4.853433 13.434362 3.840038 21 C 6.065537 2.199277 1.324123 12.361055 3.507288 22 C 2.314959 6.420915 7.943123 7.768015 4.753072 23 C 7.360828 5.196048 4.986822 14.384306 4.326838 24 C 2.448988 6.709413 8.678451 5.391740 5.484833 25 C 6.430982 1.323532 1.353616 11.833197 4.039376 26 C 3.734775 7.909877 9.799279 4.832232 6.781740 27 C 2.828012 6.495962 8.632145 4.832472 5.530554 28 C 4.870195 8.771905 10.743134 3.509821 7.876749 29 C 4.212123 7.516107 9.685993 3.509862 6.824139 30 C 5.063493 8.598410 10.693889 2.592089 7.897789 31 C 6.457885 9.733076 11.845926 1.163537 9.214026 32 H 3.327938 4.925403 5.933570 10.930000 2.141520 33 H 2.999444 2.717552 4.209046 9.418708 2.165580 34 H 4.022900 3.298845 3.917527 11.048608 2.202772 35 H 2.764386 5.292329 7.051415 9.268759 2.819090 36 H 4.039509 5.460208 6.747534 11.021566 2.763159 37 H 3.252110 6.374536 7.830161 10.137719 3.497060 38 H 3.752395 1.945247 4.033682 9.615384 1.929747 39 H 5.199065 3.496012 4.751664 11.357898 2.709197 40 H 7.576666 5.867248 5.274352 15.005388 4.724256 41 H 7.518829 5.168707 5.456802 13.820753 4.711593 42 H 6.403179 3.227062 2.154185 12.973427 3.908261 43 H 3.358843 7.255791 8.682594 7.738170 5.766169 44 H 7.142411 2.102567 2.149676 12.020302 4.873402 45 H 4.093876 8.330742 10.071746 5.636193 7.082063 46 H 2.452303 5.728373 7.917591 5.653417 4.738633 47 H 5.836973 9.733179 11.646053 3.491064 8.862116 48 H 4.845916 7.644856 9.864040 3.491079 7.148838 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529712 3.905669 3.060866 0.000000 15 C 1.502810 2.892070 3.854883 2.489386 0.000000 16 C 3.162990 3.070266 1.395396 3.827701 4.486809 17 C 3.560903 3.635333 1.395886 3.611301 4.890575 18 C 3.665179 4.404111 5.861212 4.277680 2.217227 19 C 4.445686 4.370793 2.449858 4.851549 5.829184 20 C 4.740727 4.792097 2.440266 4.674952 6.151928 21 C 4.803774 2.523864 3.402070 5.991565 5.401072 22 C 3.912916 4.503779 6.154462 4.781120 2.437231 23 C 5.074315 5.062648 2.795194 5.183367 6.522073 24 C 4.924542 5.527774 6.982618 5.318025 3.578032 25 C 5.570237 3.465702 4.006480 6.469737 6.135885 26 C 6.153973 6.680285 8.288284 6.583091 4.722120 27 C 5.200661 5.763298 6.971339 5.365730 4.115778 28 C 7.344230 7.807109 9.382644 7.655736 5.970270 29 C 6.562273 7.035458 8.236779 6.632431 5.501296 30 C 7.522330 7.964650 9.362886 7.679843 6.298507 31 C 8.895491 9.287383 10.656660 8.982915 7.708701 32 H 1.094781 2.806523 2.638677 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188013 2.618015 34 H 2.745433 1.088792 2.861021 4.219345 3.076992 35 H 2.163972 4.187698 3.522233 1.090996 2.739849 36 H 2.169373 4.235432 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733399 38 H 3.225334 2.418240 2.703084 3.786091 3.728869 39 H 3.745979 3.881369 2.131164 3.614700 4.907387 40 H 5.161763 5.049967 3.426967 5.636346 6.479513 41 H 5.623912 5.704603 3.426535 5.379785 7.007016 42 H 4.969443 2.862397 3.711540 6.238398 5.568336 43 H 4.949659 5.364125 7.153278 5.830697 3.498204 44 H 6.419485 4.448450 4.798536 7.183221 6.978360 45 H 6.339660 6.867085 8.570004 6.883429 4.849161 46 H 4.546958 5.148606 6.111459 4.615885 3.709006 47 H 8.285562 8.718984 10.374759 8.627722 6.868258 48 H 7.027562 7.463122 8.476460 6.967817 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620485 6.751684 0.000000 19 C 1.385826 2.786134 7.983584 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439877 4.090416 6.840428 4.147318 4.709915 22 C 6.648552 7.243170 1.373374 8.011397 8.523861 23 C 2.370382 2.387633 8.613855 1.388699 1.387839 24 C 7.880935 7.709733 1.467738 9.232399 9.085559 25 C 4.602936 4.080644 7.279586 5.198213 4.728663 26 C 9.106658 9.076552 2.508200 10.473424 10.449413 27 C 8.053515 7.460827 2.478564 9.350582 8.835531 28 C 10.293015 10.057122 3.777476 11.649534 11.440023 29 C 9.369810 8.619525 3.758545 10.646612 9.979893 30 C 10.414207 9.856198 4.267155 11.731574 11.230803 31 C 11.753797 11.065043 5.695680 13.054229 12.426718 32 H 2.755107 3.857040 4.315346 3.989179 4.830331 33 H 4.123341 4.468692 3.612874 5.446800 5.718613 34 H 2.909152 4.161201 4.713791 4.189099 5.155995 35 H 4.550824 3.809521 4.075211 5.572509 4.968470 36 H 3.362102 2.986568 5.339826 4.148919 3.837226 37 H 4.552746 4.616869 4.323511 5.521841 5.572829 38 H 3.982395 2.866162 4.858448 5.029615 4.178625 39 H 3.355148 1.084345 6.524341 3.870427 2.149183 40 H 2.154288 3.869944 8.651583 1.083857 3.414800 41 H 3.846540 2.167048 8.857372 3.404493 1.084607 42 H 3.348057 4.591085 7.110015 3.980696 5.089991 43 H 7.567361 8.279020 2.219692 8.921968 9.548455 44 H 5.483703 4.605612 7.994952 5.958419 5.139988 45 H 9.245810 9.484209 2.740928 10.618050 10.833719 46 H 7.274692 6.488073 2.666037 8.525555 7.850911 47 H 11.234365 11.094284 4.655296 12.600716 12.476563 48 H 9.697114 8.688958 4.628185 10.915335 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854061 0.000000 23 C 4.711878 8.835115 0.000000 24 C 7.860357 2.536345 9.745386 0.000000 25 C 2.089828 7.649758 5.229717 8.000374 0.000000 26 C 8.956499 3.029915 11.059129 1.403617 9.169638 27 C 7.983419 3.768204 9.669937 1.403621 7.768764 28 C 10.003570 4.411547 12.148269 2.425144 10.004886 29 C 9.139300 4.951287 10.892466 2.426007 8.733266 30 C 10.088817 5.212544 12.075893 2.799651 9.809083 31 C 11.324179 6.617394 13.335239 4.228203 10.894967 32 H 4.797863 4.233765 4.857165 5.688928 5.924617 33 H 3.247281 3.775301 6.101354 4.631436 3.889951 34 H 2.645772 4.497646 5.139728 5.981898 4.132604 35 H 6.304813 4.871562 5.719287 4.864142 6.452125 36 H 5.961828 5.803184 4.322907 6.375277 6.415500 37 H 6.876187 4.697750 5.948895 5.370357 7.496879 38 H 3.671089 5.579684 5.075966 5.536598 3.129195 39 H 4.554366 7.206539 3.375023 7.309993 4.103256 40 H 4.637713 8.530796 2.164090 9.965486 5.932828 41 H 5.519922 9.390082 2.146725 9.746117 5.204027 42 H 1.080769 6.922626 4.803399 8.247942 3.149725 43 H 7.584469 1.081201 9.808009 2.945854 8.443427 44 H 3.135173 8.478632 5.778300 8.578947 1.081216 45 H 9.135423 2.738610 11.322613 2.164559 9.573046 46 H 7.325426 4.029022 8.748705 2.148149 7.001570 47 H 10.886404 5.076617 13.148526 3.409852 10.947181 48 H 9.441666 5.892851 11.027420 3.411071 8.806808 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810327 6.134409 8.076452 7.512771 8.386294 33 H 5.731918 4.911398 6.825871 6.150655 7.008462 34 H 7.024900 6.428340 8.244746 7.741216 8.563359 35 H 6.187832 4.660788 7.125695 5.841427 6.979774 36 H 7.661156 6.340325 8.715527 7.574361 8.680353 37 H 6.510387 5.573698 7.606896 6.817962 7.743719 38 H 6.874897 5.163997 7.722066 6.240025 7.448588 39 H 8.704073 6.881619 9.575444 7.946371 9.241521 40 H 11.150016 10.190701 12.375524 11.514775 12.545702 41 H 11.133068 9.363952 12.047900 10.426405 11.729332 42 H 9.279432 8.531377 10.408430 9.745202 10.622742 43 H 2.927556 4.311160 4.259439 5.312253 5.292629 44 H 9.750885 8.196985 10.477848 9.043002 10.156084 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150582 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785040 0.000000 33 H 8.323342 3.300966 0.000000 34 H 9.926313 2.578023 1.778472 0.000000 35 H 8.219025 3.061663 4.289585 4.727719 0.000000 36 H 9.955259 2.501185 4.743118 4.520025 1.775663 37 H 9.049573 2.483868 4.905998 4.855767 1.774300 38 H 8.613786 4.033237 2.566721 3.473950 3.486971 39 H 10.381270 4.310395 4.507691 4.621278 3.491017 40 H 13.895351 4.521083 6.125989 4.662509 6.452561 41 H 12.859443 5.808593 6.569945 6.159442 5.525927 42 H 11.905924 4.726930 3.641038 2.544234 6.711949 43 H 6.626652 5.172324 4.590767 5.263132 5.934282 44 H 11.147646 6.857712 4.779914 5.184219 7.047447 45 H 4.583080 6.842656 5.943507 7.047759 6.647696 46 H 4.597639 5.563048 4.413284 5.916125 3.817419 47 H 2.673705 8.957238 7.720744 9.090658 8.141827 48 H 2.673388 8.041598 6.637358 8.267401 6.066347 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983463 4.821908 0.000000 39 H 3.133996 4.672332 2.394604 0.000000 40 H 4.961042 6.180680 6.006824 4.954207 0.000000 41 H 4.505252 6.274432 4.731557 2.501089 4.303193 42 H 6.195783 7.016101 4.496694 5.224824 4.234354 43 H 6.849194 5.674894 6.556657 8.261237 9.376106 44 H 7.091688 8.242642 3.647938 4.459914 6.724303 45 H 7.970183 6.712393 7.409563 9.223231 11.207170 46 H 5.513638 4.974278 4.243115 5.854101 9.416348 47 H 9.700443 8.515543 8.757578 10.637832 13.290402 48 H 7.821843 7.237503 6.324990 7.910482 11.840030 41 42 43 44 45 41 H 0.000000 42 H 5.989720 0.000000 43 H 10.432974 7.587248 0.000000 44 H 5.409172 4.166874 9.274822 0.000000 45 H 11.589697 9.337866 2.281208 10.236656 0.000000 46 H 8.334676 7.936003 4.777606 7.401276 4.298879 47 H 13.105053 11.246679 4.716154 11.429301 2.459445 48 H 10.351893 10.136647 6.332098 8.996229 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628029 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1691468626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1148882911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 3 cycles NFock= 3 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 0.000001269 -0.000001871 -0.000001436 2 9 0.000000850 -0.000001212 0.000000998 3 9 -0.000000695 0.000000876 0.000002696 4 8 -0.000000584 0.000000767 0.000000516 5 7 0.000000215 -0.000000742 0.000002311 6 7 0.000000230 -0.000000084 -0.000001422 7 7 -0.000000121 0.000000229 0.000002656 8 7 0.000000356 -0.000000445 0.000004027 9 7 -0.000000865 0.000001208 -0.000003387 10 6 -0.000000010 -0.000000001 0.000000584 11 6 0.000000168 -0.000000144 -0.000000611 12 6 0.000000610 -0.000000696 0.000001182 13 6 -0.000000239 0.000000280 0.000001133 14 6 -0.000000360 0.000000472 -0.000001264 15 6 0.000000465 -0.000000624 -0.000001022 16 6 0.000000254 -0.000000359 0.000001392 17 6 -0.000000826 0.000001092 0.000001494 18 6 0.000000511 -0.000000819 -0.000001902 19 6 0.000000092 -0.000000181 0.000001851 20 6 -0.000000975 0.000001339 0.000002033 21 6 0.000000692 -0.000000825 0.000003210 22 6 0.000001116 -0.000001401 -0.000001882 23 6 -0.000000507 0.000000698 0.000002181 24 6 0.000000268 -0.000000252 -0.000002179 25 6 -0.000000375 0.000000207 0.000003768 26 6 0.000000575 -0.000000845 -0.000002850 27 6 -0.000000426 0.000000661 -0.000001837 28 6 0.000000261 -0.000000406 -0.000002973 29 6 -0.000000757 0.000000959 -0.000002269 30 6 -0.000000378 0.000000480 -0.000002820 31 6 -0.000000370 0.000000984 -0.000003237 32 1 0.000000488 -0.000000693 -0.000000573 33 1 0.000000569 -0.000000796 0.000000934 34 1 0.000000900 -0.000001370 0.000001074 35 1 -0.000000732 0.000001062 -0.000001293 36 1 -0.000000574 0.000000854 -0.000000895 37 1 -0.000000232 0.000000343 -0.000002082 38 1 -0.000000595 0.000000843 0.000001303 39 1 -0.000001168 0.000001617 0.000001366 40 1 0.000000447 -0.000000689 0.000002006 41 1 -0.000001465 0.000002003 0.000002278 42 1 0.000001022 -0.000001535 0.000003082 43 1 0.000001531 -0.000002092 -0.000002239 44 1 -0.000000566 0.000000719 0.000004227 45 1 0.000001075 -0.000001451 -0.000003070 46 1 -0.000000631 0.000000923 -0.000001449 47 1 0.000000617 -0.000000742 -0.000003586 48 1 -0.000001127 0.000001654 -0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000031 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= -1.01D-10 DEPred=-2.97D-12 R= 3.39D+01 Trust test= 3.39D+01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.31702946D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06563 0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 -0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00295 D86 -3.12644 0.00000 0.00000 0.00001 0.00001 -3.12643 D87 3.13052 0.00000 0.00000 -0.00000 -0.00000 3.13052 D88 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D89 -2.96787 0.00000 0.00000 0.00004 0.00004 -2.96783 D90 0.17575 0.00000 0.00000 0.00004 0.00004 0.17580 D91 0.18826 0.00000 0.00000 0.00005 0.00005 0.18831 D92 -2.95130 0.00000 0.00000 0.00005 0.00005 -2.95125 D93 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00252 D99 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 D100 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00001 0.00001 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12495 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.900831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632815 2.627170 2 9 0 -3.562657 -1.018507 1.751306 3 9 0 -6.953594 -0.906294 -1.480985 4 8 0 -0.769910 0.275791 -1.203420 5 7 0 -2.139036 1.986196 0.764128 6 7 0 1.556389 -1.068330 0.257607 7 7 0 -1.855447 2.696737 -0.349188 8 7 0 -3.726642 3.486164 0.631573 9 7 0 8.613798 0.927585 -1.746028 10 6 0 -1.497874 -0.216081 -0.101657 11 6 0 -0.873043 -1.582435 0.305176 12 6 0 -1.382062 0.793753 1.068249 13 6 0 -2.971756 -0.418650 -0.466334 14 6 0 -0.802263 -2.536152 -0.888740 15 6 0 0.489372 -1.405810 0.914327 16 6 0 -3.934346 -0.803639 0.467654 17 6 0 -3.417775 -0.208018 -1.772167 18 6 0 2.655989 -0.964105 1.077920 19 6 0 -5.274483 -0.974174 0.158683 20 6 0 -4.752317 -0.367958 -2.134247 21 6 0 -3.261187 2.458886 1.325369 22 6 0 2.411947 -1.233505 2.402316 23 6 0 -5.660322 -0.748646 -1.156137 24 6 0 3.943140 -0.572106 0.491545 25 6 0 -2.836325 3.584687 -0.383269 26 6 0 5.139640 -0.644967 1.221762 27 6 0 3.983044 -0.109389 -0.833013 28 6 0 6.342568 -0.258801 0.652482 29 6 0 5.180586 0.277936 -1.414148 30 6 0 6.367997 0.206186 -0.671371 31 6 0 7.605740 0.603606 -1.263665 32 1 0 -1.530980 -2.008818 1.069284 33 1 0 -0.331585 1.063811 1.198877 34 1 0 -1.765735 0.383481 2.000955 35 1 0 -0.133831 -2.135165 -1.652075 36 1 0 -1.794021 -2.674808 -1.327215 37 1 0 -0.424418 -3.511159 -0.570252 38 1 0 -0.985533 1.225425 -1.277877 39 1 0 -2.686377 0.083500 -2.517740 40 1 0 -5.988707 -1.269867 0.918418 41 1 0 -5.088746 -0.202495 -3.151995 42 1 0 -3.687315 2.036016 2.224066 43 1 0 3.095248 -1.209142 3.239873 44 1 0 -2.900764 4.328127 -1.165683 45 1 0 5.137253 -1.017272 2.241183 46 1 0 3.057613 -0.056108 -1.396346 47 1 0 7.264180 -0.319499 1.222278 48 1 0 5.204264 0.637649 -2.437869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771161 4.686016 0.000000 4 O 4.545611 4.266738 6.301770 0.000000 5 N 4.998347 3.468351 6.048719 2.944696 0.000000 6 N 2.562171 5.332753 8.687276 3.058257 4.821085 7 N 5.869763 4.596703 6.344596 2.787307 1.350838 8 N 7.094587 4.644648 5.845494 4.734549 2.188142 9 N 9.345221 12.817358 15.677278 9.421955 11.092564 10 C 3.815771 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105372 6.373432 2.395726 3.814250 12 C 3.593737 2.916479 6.358516 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110093 6.391093 2.829682 4.997057 15 C 1.749178 4.155657 7.834844 2.983023 4.293809 16 C 5.235032 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255235 9.944618 4.298679 5.638707 19 C 6.554760 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557615 21 C 5.884025 3.516329 5.730089 4.167390 1.340764 22 C 1.712524 6.013812 10.143986 5.040191 5.810472 23 C 7.505985 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623861 11.078870 5.079831 6.603944 25 C 7.016561 5.125755 6.190783 3.986415 2.087559 26 C 4.702747 8.726393 12.394331 6.453843 7.753166 27 C 4.966851 8.027628 10.984762 4.782901 6.664999 28 C 6.077123 9.994902 13.481798 7.370042 8.774400 29 C 6.285555 9.388566 12.192013 5.954227 7.825593 30 C 6.759502 10.295005 13.392455 7.158047 8.809013 31 C 8.184047 11.681369 14.639031 8.382279 10.049087 32 H 2.797424 2.360844 6.092961 3.311170 4.052529 33 H 3.241524 3.883433 7.410396 2.565957 2.075254 34 H 3.293390 2.292777 6.379758 3.357273 2.058590 35 H 4.400748 4.958505 6.931708 2.533496 5.181168 36 H 4.822399 3.917742 5.456417 3.125727 5.120324 37 H 3.893454 4.631575 7.088363 3.855031 5.911126 38 H 5.145131 4.566481 6.340602 0.976647 2.465588 39 H 6.426997 4.495224 4.501521 2.331792 3.832817 40 H 6.972945 2.577325 2.611575 5.841840 5.044375 41 H 8.347116 5.199729 2.601012 4.762146 5.369094 42 H 5.780841 3.093405 5.749189 4.832939 2.128631 43 H 2.449393 6.824946 11.106640 6.073494 6.613414 44 H 7.958236 6.126453 6.627519 4.578579 3.128744 45 H 4.435289 8.713691 12.651301 6.959302 8.009176 46 H 4.893372 7.393369 10.047599 3.846727 5.986971 47 H 6.780742 10.862269 14.484373 8.413382 9.692606 48 H 7.109460 9.856518 12.292798 6.111101 8.123757 6 7 8 9 10 6 N 0.000000 7 N 5.117085 0.000000 8 N 6.985248 2.255318 0.000000 9 N 7.602976 10.709161 12.825201 0.000000 10 C 3.191225 2.945104 4.383110 10.308143 0.000000 11 C 2.483688 4.438989 5.825827 10.025356 1.556551 12 C 3.571972 2.419622 3.596779 10.385339 1.549793 13 C 4.631444 3.311420 4.125873 11.733500 1.531781 14 C 3.005304 5.365020 6.865249 10.069489 2.546783 15 C 1.297573 4.891374 6.464220 8.861631 2.529195 16 C 5.501122 4.152310 4.297955 12.858982 2.570162 17 C 5.440811 3.592121 4.418183 12.085074 2.544934 18 C 1.375826 5.982596 7.793722 6.859202 4.382410 19 C 6.832237 5.042155 4.744897 14.146694 3.860733 20 C 6.783160 4.579372 4.853455 13.434365 3.840038 21 C 6.065510 2.199277 1.324123 12.360972 3.507296 22 C 2.314959 6.420921 7.943116 7.768012 4.753076 23 C 7.360828 5.196047 4.986846 14.384304 4.326838 24 C 2.448988 6.709380 8.678406 5.391739 5.484822 25 C 6.430958 1.323532 1.353616 11.833115 4.039380 26 C 3.734772 7.909875 9.799262 4.832232 6.781738 27 C 2.828017 6.495876 8.632050 4.832472 5.530527 28 C 4.870193 8.771887 10.743100 3.509821 7.876743 29 C 4.212126 7.516016 9.685887 3.509862 6.824112 30 C 5.063493 8.598353 10.693814 2.592089 7.897772 31 C 6.457885 9.733012 11.845841 1.163537 9.214007 32 H 3.327939 4.925402 5.933578 10.930002 2.141519 33 H 2.999410 2.717555 4.209043 9.418646 2.165581 34 H 4.022874 3.298845 3.917526 11.048557 2.202771 35 H 2.764392 5.292330 7.051431 9.268779 2.819094 36 H 4.039515 5.460202 6.747552 11.021585 2.763157 37 H 3.252132 6.374534 7.830172 10.137763 3.497060 38 H 3.752384 1.945244 4.033686 9.615353 1.929747 39 H 5.199070 3.496007 4.751678 11.357903 2.709196 40 H 7.576659 5.867249 5.274377 15.005373 4.724257 41 H 7.518834 5.168703 5.456823 13.820764 4.711593 42 H 6.403152 3.227062 2.154185 12.973343 3.908271 43 H 3.358842 7.255800 8.682587 7.738165 5.766174 44 H 7.142389 2.102566 2.149676 12.020217 4.873405 45 H 4.093869 8.330770 10.071763 5.636195 7.082070 46 H 2.452311 5.728250 7.917466 5.653416 4.738594 47 H 5.836970 9.733180 11.646037 3.491064 8.862115 48 H 4.845921 7.644733 9.863904 3.491079 7.148803 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892064 3.854883 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560904 3.635332 1.395886 3.611310 4.890578 18 C 3.665178 4.404090 5.861208 4.277685 2.217226 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740728 4.792095 2.440267 4.674964 6.151931 21 C 4.803780 2.523864 3.402085 5.991577 5.401067 22 C 3.912916 4.503777 6.154462 4.781117 2.437231 23 C 5.074315 5.062647 2.795194 5.183379 6.522072 24 C 4.924542 5.527742 6.982611 5.318036 3.578032 25 C 5.570240 3.465703 4.006488 6.469743 6.135884 26 C 6.153969 6.680275 8.288283 6.583085 4.722117 27 C 5.200665 5.763230 6.971323 5.365766 4.115780 28 C 7.344227 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035389 8.236763 6.632467 5.501298 30 C 7.522330 7.964604 9.362875 7.679862 6.298507 31 C 8.895492 9.287333 10.656648 8.982937 7.708702 32 H 1.094781 2.806525 2.638672 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188009 2.618008 34 H 2.745431 1.088792 2.861017 4.219345 3.076983 35 H 2.163972 4.187697 3.522247 1.090996 2.739846 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704683 4.007910 1.093087 2.733402 38 H 3.225335 2.418239 2.703085 3.786090 3.728873 39 H 3.745980 3.881367 2.131164 3.614707 4.907393 40 H 5.161762 5.049966 3.426967 5.636355 6.479507 41 H 5.623914 5.704601 3.426535 5.379797 7.007021 42 H 4.969452 2.862398 3.711559 6.238414 5.568330 43 H 4.949660 5.364125 7.153278 5.830694 3.498204 44 H 6.419488 4.448450 4.798544 7.183226 6.978359 45 H 6.339652 6.867099 8.570007 6.883405 4.849154 46 H 4.546966 5.148515 6.111436 4.615942 3.709011 47 H 8.285558 8.718976 10.374759 8.627714 6.868255 48 H 7.027568 7.463036 8.476439 6.967867 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751687 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439896 4.090431 6.840400 4.147338 4.709932 22 C 6.648544 7.243176 1.373374 8.011389 8.523864 23 C 2.370383 2.387632 8.613853 1.388699 1.387839 24 C 7.880923 7.709735 1.467738 9.232390 9.085562 25 C 4.602947 4.080653 7.279567 5.198225 4.728673 26 C 9.106650 9.076557 2.508199 10.473418 10.449419 27 C 8.053495 7.460822 2.478564 9.350568 8.835531 28 C 10.293006 10.057127 3.777475 11.649527 11.440029 29 C 9.369790 8.619521 3.758545 10.646598 9.979894 30 C 10.414191 9.856198 4.267154 11.731563 11.230807 31 C 11.753781 11.065043 5.695680 13.054218 12.426722 32 H 2.755101 3.857035 4.315346 3.989172 4.830325 33 H 4.123340 4.468693 3.612849 5.446799 5.718614 34 H 2.909147 4.161197 4.713769 4.189094 5.155990 35 H 4.550838 3.809542 4.075211 5.572526 4.968494 36 H 3.362116 2.986573 5.339829 4.148935 3.837235 37 H 4.552747 4.616874 4.323525 5.521844 5.572836 38 H 3.982396 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524348 3.870427 2.149184 40 H 2.154288 3.869944 8.651572 1.083857 3.414800 41 H 3.846540 2.167048 8.857378 3.404493 1.084607 42 H 3.348081 4.591103 7.109985 3.980723 5.090012 43 H 7.567352 8.279026 2.219692 8.921958 9.548457 44 H 5.483712 4.605620 7.994935 5.958430 5.139998 45 H 9.245807 9.484217 2.740926 10.618046 10.833725 46 H 7.274667 6.488063 2.666037 8.525537 7.850908 47 H 11.234359 11.094291 4.655296 12.600710 12.476571 48 H 9.697090 8.688950 4.628185 10.915319 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711897 8.835112 0.000000 24 C 7.860312 2.536345 9.745383 0.000000 25 C 2.089828 7.649759 5.229728 8.000336 0.000000 26 C 8.956481 3.029916 11.059129 1.403617 9.169630 27 C 7.983329 3.768200 9.669931 1.403621 7.768672 28 C 10.003535 4.411547 12.148268 2.425143 10.004862 29 C 9.139203 4.951283 10.892461 2.426007 8.733165 30 C 10.088747 5.212541 12.075891 2.799651 9.809017 31 C 11.324101 6.617391 13.335236 4.228203 10.894891 32 H 4.797872 4.233764 4.857159 5.688929 5.924621 33 H 3.247276 3.775301 6.101354 4.631395 3.889951 34 H 2.645771 4.497639 5.139722 5.981865 4.132603 35 H 6.304826 4.871556 5.719309 4.864149 6.452135 36 H 5.961845 5.803182 4.322922 6.375285 6.415505 37 H 6.876196 4.697748 5.948901 5.370383 7.496885 38 H 3.671092 5.579697 5.075966 5.536586 3.129197 39 H 4.554377 7.206549 3.375023 7.310000 4.103262 40 H 4.637733 8.530783 2.164090 9.965474 5.932840 41 H 5.519937 9.390087 2.146725 9.746125 5.204036 42 H 1.080769 6.922610 4.803423 8.247895 3.149724 43 H 7.584460 1.081201 9.808005 2.945851 8.443430 44 H 3.135173 8.478636 5.778311 8.578911 1.081216 45 H 9.135436 2.738615 11.322613 2.164559 9.573072 46 H 7.325310 4.029017 8.748697 2.148149 7.001443 47 H 10.886386 5.076619 13.148527 3.409852 10.947175 48 H 9.441542 5.892846 11.027414 3.411071 8.806672 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134413 8.076450 7.512775 8.386295 33 H 5.731907 4.911314 6.825846 6.150572 7.008406 34 H 7.024888 6.428278 8.244724 7.741152 8.563314 35 H 6.187821 4.660825 7.125691 5.841463 6.979789 36 H 7.661149 6.340355 8.715525 7.574391 8.680368 37 H 6.510386 5.573761 7.606906 6.818026 7.743757 38 H 6.874904 5.163951 7.722064 6.239978 7.448563 39 H 8.704084 6.881620 9.575454 7.946372 9.241526 40 H 11.150006 10.190684 12.375513 11.514758 12.545688 41 H 11.133077 9.363959 12.047911 10.426413 11.729342 42 H 9.279408 8.531290 10.408392 9.745107 10.622670 43 H 2.927559 4.311152 4.259440 5.312244 5.292623 44 H 9.750880 8.196892 10.477825 9.042897 10.156016 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159954 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323282 3.300968 0.000000 34 H 9.926264 2.578025 1.778472 0.000000 35 H 8.219043 3.061663 4.289578 4.727717 0.000000 36 H 9.955277 2.501188 4.743114 4.520027 1.775664 37 H 9.049616 2.483865 4.905995 4.855765 1.774300 38 H 8.613757 4.033237 2.566724 3.473949 3.486974 39 H 10.381275 4.310391 4.507692 4.621274 3.491037 40 H 13.895336 4.521077 6.125988 4.662504 6.452577 41 H 12.859453 5.808587 6.569946 6.159437 5.525953 42 H 11.905845 4.726942 3.641032 2.544233 6.711965 43 H 6.626646 5.172323 4.590770 5.263128 5.934275 44 H 11.147568 6.857715 4.779915 5.184219 7.047457 45 H 4.583082 6.842648 5.943526 7.047769 6.647666 46 H 4.597639 5.563056 4.413170 5.916044 3.817485 47 H 2.673705 8.957234 7.720735 9.090648 8.141812 48 H 2.673388 8.041605 6.637256 8.267323 6.066401 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983454 4.821909 0.000000 39 H 3.133993 4.672337 2.394603 0.000000 40 H 4.961060 6.180683 6.006825 4.954207 0.000000 41 H 4.505259 6.274440 4.731557 2.501090 4.303193 42 H 6.195807 7.016114 4.496698 5.224837 4.234382 43 H 6.849192 5.674891 6.556672 8.261248 9.376091 44 H 7.091691 8.242647 3.647939 4.459919 6.724315 45 H 7.970160 6.712364 7.409586 9.223244 11.207162 46 H 5.513685 4.974370 4.243040 5.854095 9.416329 47 H 9.700433 8.515539 8.757587 10.637844 13.290393 48 H 7.821887 7.237587 6.324922 7.910478 11.840011 41 42 43 44 45 41 H 0.000000 42 H 5.989739 0.000000 43 H 10.432980 7.587231 0.000000 44 H 5.409181 4.166874 9.274828 0.000000 45 H 11.589705 9.337872 2.281222 10.236686 0.000000 46 H 8.334680 7.935894 4.777597 7.401147 4.298879 47 H 13.105065 11.246656 4.716158 11.429299 2.459446 48 H 10.351901 10.136530 6.332088 8.996086 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1696171258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1153586078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3520. Iteration 1 A^-1*A deviation from orthogonality is 4.67D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001309 -0.000001619 -0.000001264 2 9 0.000000873 -0.000001215 0.000001133 3 9 -0.000000663 0.000000897 0.000002677 4 8 -0.000000524 0.000000757 0.000000645 5 7 0.000000268 -0.000000343 0.000002495 6 7 0.000000038 -0.000000229 -0.000001422 7 7 -0.000000235 0.000000208 0.000002634 8 7 0.000000227 -0.000000613 0.000004245 9 7 -0.000000834 0.000001228 -0.000003378 10 6 -0.000000108 0.000000113 0.000000466 11 6 0.000000191 -0.000000424 -0.000000665 12 6 0.000000506 -0.000000807 0.000001256 13 6 -0.000000226 0.000000178 0.000001265 14 6 -0.000000394 0.000000696 -0.000001196 15 6 0.000000456 -0.000000626 -0.000001318 16 6 0.000000282 -0.000000304 0.000001075 17 6 -0.000000760 0.000001123 0.000001550 18 6 0.000000674 -0.000000530 -0.000001783 19 6 0.000000036 -0.000000175 0.000001820 20 6 -0.000000942 0.000001356 0.000001983 21 6 0.000000495 -0.000000956 0.000003140 22 6 0.000001099 -0.000001694 -0.000001966 23 6 -0.000000572 0.000000615 0.000002324 24 6 0.000000183 -0.000000292 -0.000002236 25 6 0.000000011 0.000000266 0.000003506 26 6 0.000000470 -0.000000767 -0.000002794 27 6 -0.000000376 0.000000501 -0.000001783 28 6 0.000000398 -0.000000321 -0.000003210 29 6 -0.000000652 0.000000997 -0.000002270 30 6 -0.000000351 0.000000462 -0.000002719 31 6 -0.000000490 0.000000910 -0.000003210 32 1 0.000000530 -0.000000723 -0.000000569 33 1 0.000000568 -0.000000838 0.000000870 34 1 0.000000987 -0.000001316 0.000001133 35 1 -0.000000743 0.000001056 -0.000001321 36 1 -0.000000582 0.000000844 -0.000000895 37 1 -0.000000216 0.000000344 -0.000002084 38 1 -0.000000600 0.000000800 0.000001272 39 1 -0.000001212 0.000001604 0.000001316 40 1 0.000000466 -0.000000681 0.000001991 41 1 -0.000001464 0.000002004 0.000002280 42 1 0.000001078 -0.000001538 0.000003064 43 1 0.000001521 -0.000002137 -0.000002210 44 1 -0.000000615 0.000000753 0.000004226 45 1 0.000001091 -0.000001416 -0.000003066 46 1 -0.000000659 0.000000939 -0.000001449 47 1 0.000000591 -0.000000722 -0.000003591 48 1 -0.000001125 0.000001634 -0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000038 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= 1.29D-10 DEPred=-1.90D-11 R=-6.79D+00 Trust test=-6.79D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.81038039D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12623 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 0.00000 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3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.315003D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632787 2.627173 2 9 0 -3.562663 -1.018517 1.751298 3 9 0 -6.953584 -0.906303 -1.481009 4 8 0 -0.769908 0.275814 -1.203404 5 7 0 -2.139054 1.986197 0.764150 6 7 0 1.556394 -1.068326 0.257606 7 7 0 -1.855462 2.696750 -0.349157 8 7 0 -3.726678 3.486145 0.631591 9 7 0 8.613813 0.927534 -1.746048 10 6 0 -1.497875 -0.216070 -0.101649 11 6 0 -0.873039 -1.582425 0.305175 12 6 0 -1.382072 0.793756 1.068265 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802256 -2.536134 -0.888746 15 6 0 0.489376 -1.405798 0.914327 16 6 0 -3.934346 -0.803644 0.467646 17 6 0 -3.417767 -0.208005 -1.772169 18 6 0 2.655993 -0.964095 1.077920 19 6 0 -5.274481 -0.974184 0.158667 20 6 0 -4.752307 -0.367951 -2.134256 21 6 0 -3.261218 2.458866 1.325383 22 6 0 2.411949 -1.233483 2.402317 23 6 0 -5.660315 -0.748650 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836350 3.584688 -0.383240 26 6 0 5.139642 -0.644934 1.221770 27 6 0 3.983058 -0.109433 -0.833031 28 6 0 6.342572 -0.258781 0.652486 29 6 0 5.180601 0.277879 -1.414171 30 6 0 6.368007 0.206160 -0.671384 31 6 0 7.605753 0.603566 -1.263682 32 1 0 -1.530974 -2.008815 1.069281 33 1 0 -0.331598 1.063820 1.198897 34 1 0 -1.765745 0.383475 2.000968 35 1 0 -0.133827 -2.135139 -1.652080 36 1 0 -1.794014 -2.674792 -1.327221 37 1 0 -0.424406 -3.511141 -0.570266 38 1 0 -0.985535 1.225447 -1.277856 39 1 0 -2.686368 0.083521 -2.517736 40 1 0 -5.988707 -1.269886 0.918397 41 1 0 -5.088731 -0.202483 -3.152005 42 1 0 -3.687350 2.035982 2.224072 43 1 0 3.095249 -1.209117 3.239875 44 1 0 -2.900790 4.328135 -1.165648 45 1 0 5.137249 -1.017203 2.241205 46 1 0 3.057630 -0.056175 -1.396373 47 1 0 7.264180 -0.319454 1.222291 48 1 0 5.204284 0.637557 -2.437904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686016 0.000000 4 O 4.545597 4.266737 6.301771 0.000000 5 N 4.998330 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058259 4.821103 7 N 5.869745 4.596701 6.344598 2.787310 1.350838 8 N 7.094572 4.644634 5.845477 4.734545 2.188142 9 N 9.345223 12.817376 15.677278 9.421965 11.092611 10 C 3.815762 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395725 3.814251 12 C 3.593721 2.916478 6.358517 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952751 4.110091 6.391085 2.829683 4.997056 15 C 1.749178 4.155662 7.834845 2.983019 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233270 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255245 9.944619 4.298676 5.638719 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884011 3.516314 5.730075 4.167386 1.340765 22 C 1.712524 6.013820 10.143987 5.040180 5.810470 23 C 7.505985 3.595308 1.342733 4.996782 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603967 25 C 7.016544 5.125747 6.190776 3.986414 2.087559 26 C 4.702747 8.726401 12.394331 6.453838 7.753172 27 C 4.966852 8.027646 10.984763 4.782915 6.665051 28 C 6.077124 9.994912 13.481797 7.370040 8.774416 29 C 6.285557 9.388584 12.192014 5.954241 7.825649 30 C 6.759504 10.295020 13.392456 7.158054 8.809051 31 C 8.184049 11.681386 14.639031 8.382288 10.049131 32 H 2.797427 2.360847 6.092964 3.311170 4.052528 33 H 3.241504 3.883433 7.410397 2.565954 2.075254 34 H 3.293375 2.292778 6.379763 3.357273 2.058590 35 H 4.400756 4.958502 6.931695 2.533496 5.181169 36 H 4.822405 3.917735 5.456407 3.125732 5.120323 37 H 3.893469 4.631576 7.088357 3.855031 5.911126 38 H 5.145115 4.566480 6.340603 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331793 3.832819 40 H 6.972949 2.577324 2.611576 5.841840 5.044372 41 H 8.347113 5.199728 2.601012 4.762147 5.369095 42 H 5.780829 3.093384 5.749169 4.832934 2.128630 43 H 2.449392 6.824953 11.106642 6.073483 6.613408 44 H 7.958218 6.126446 6.627513 4.578580 3.128744 45 H 4.435289 8.713696 12.651302 6.959291 8.009163 46 H 4.893374 7.393390 10.047601 3.846752 5.987042 47 H 6.780742 10.862277 14.484372 8.413377 9.692612 48 H 7.109462 9.856539 12.292799 6.111123 8.123829 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985264 2.255318 0.000000 9 N 7.602976 10.709208 12.825263 0.000000 10 C 3.191232 2.945106 4.383104 10.308157 0.000000 11 C 2.483687 4.438991 5.825822 10.025356 1.556551 12 C 3.571988 2.419622 3.596779 10.385373 1.549793 13 C 4.631447 3.311423 4.125861 11.733508 1.531781 14 C 3.005297 5.365023 6.865239 10.069474 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501127 4.152310 4.297940 12.858993 2.570162 17 C 5.440811 3.592126 4.418171 12.085076 2.544934 18 C 1.375826 5.982605 7.793737 6.859203 4.382413 19 C 6.832240 5.042156 4.744880 14.146702 3.860733 20 C 6.783158 4.579376 4.853440 13.434364 3.840038 21 C 6.065527 2.199277 1.324123 12.361028 3.507290 22 C 2.314959 6.420914 7.943116 7.768014 4.753072 23 C 7.360828 5.196049 4.986829 14.384307 4.326838 24 C 2.448988 6.709400 8.678434 5.391740 5.484828 25 C 6.430974 1.323532 1.353616 11.833171 4.039378 26 C 3.734774 7.909876 9.799273 4.832232 6.781739 27 C 2.828014 6.495930 8.632110 4.832473 5.530543 28 C 4.870194 8.771899 10.743123 3.509821 7.876747 29 C 4.212124 7.516075 9.685956 3.509863 6.824129 30 C 5.063493 8.598390 10.693863 2.592089 7.897783 31 C 6.457885 9.733055 11.845898 1.163537 9.214019 32 H 3.327939 4.925403 5.933571 10.930001 2.141519 33 H 2.999431 2.717553 4.209045 9.418687 2.165580 34 H 4.022889 3.298845 3.917527 11.048590 2.202772 35 H 2.764387 5.292333 7.051423 9.268764 2.819093 36 H 4.039511 5.460206 6.747539 11.021571 2.763158 37 H 3.252120 6.374537 7.830164 10.137736 3.497060 38 H 3.752391 1.945248 4.033684 9.615375 1.929747 39 H 5.199067 3.496013 4.751669 11.357902 2.709197 40 H 7.576663 5.867249 5.274359 15.005383 4.724256 41 H 7.518831 5.168708 5.456809 13.820758 4.711593 42 H 6.403168 3.227062 2.154185 12.973400 3.908262 43 H 3.358842 7.255790 8.682587 7.738169 5.766169 44 H 7.142404 2.102567 2.149676 12.020276 4.873404 45 H 4.093874 8.330752 10.071753 5.636194 7.082065 46 H 2.452306 5.728327 7.917544 5.653417 4.738618 47 H 5.836972 9.733180 11.646049 3.491064 8.862116 48 H 4.845918 7.644812 9.863992 3.491079 7.148825 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060869 0.000000 15 C 1.502810 2.892067 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395396 3.827704 4.486807 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665179 4.404101 5.861210 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851553 5.829182 20 C 4.740727 4.792096 2.440266 4.674956 6.151929 21 C 4.803775 2.523864 3.402074 5.991568 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074315 5.062648 2.795194 5.183372 6.522072 24 C 4.924541 5.527761 6.982615 5.318029 3.578032 25 C 5.570239 3.465703 4.006483 6.469740 6.135885 26 C 6.153971 6.680281 8.288284 6.583089 4.722119 27 C 5.200662 5.763272 6.971333 5.365744 4.115779 28 C 7.344229 7.807102 9.382642 7.655736 5.970269 29 C 6.562274 7.035432 8.236773 6.632444 5.501296 30 C 7.522330 7.964633 9.362882 7.679850 6.298507 31 C 8.895492 9.287365 10.656656 8.982922 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845084 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076987 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704683 4.007907 1.093087 2.733401 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745979 3.881369 2.131164 3.614703 4.907389 40 H 5.161762 5.049967 3.426967 5.636349 6.479510 41 H 5.623913 5.704603 3.426535 5.379790 7.007018 42 H 4.969444 2.862397 3.711543 6.238401 5.568331 43 H 4.949659 5.364121 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339657 6.867089 8.570005 6.883420 4.849158 46 H 4.546961 5.148571 6.111450 4.615907 3.709008 47 H 8.285561 8.718981 10.374759 8.627718 6.868256 48 H 7.027564 7.463090 8.476452 6.967835 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439881 4.090420 6.840416 4.147323 4.709919 22 C 6.648547 7.243171 1.373374 8.011392 8.523861 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602940 4.080649 7.279578 5.198217 4.728668 26 C 9.106654 9.076554 2.508200 10.473421 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293012 10.057124 3.777476 11.649531 11.440025 29 C 9.369802 8.619524 3.758545 10.646606 9.979894 30 C 10.414201 9.856198 4.267154 11.731570 11.230805 31 C 11.753792 11.065044 5.695681 13.054225 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612863 5.446800 5.718614 34 H 2.909151 4.161200 4.713780 4.189098 5.155994 35 H 4.550831 3.809531 4.075210 5.572517 4.968481 36 H 3.362107 2.986568 5.339827 4.148925 3.837228 37 H 4.552745 4.616870 4.323519 5.521841 5.572830 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355147 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348061 4.591088 7.110002 3.980701 5.089995 43 H 7.567356 8.279021 2.219692 8.921962 9.548454 44 H 5.483707 4.605617 7.994945 5.958424 5.139994 45 H 9.245808 9.484212 2.740928 10.618048 10.833721 46 H 7.274682 6.488069 2.666037 8.525548 7.850910 47 H 11.234363 11.094287 4.655296 12.600714 12.476566 48 H 9.697105 8.688956 4.628185 10.915329 10.011841 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711883 8.835112 0.000000 24 C 7.860340 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229722 8.000359 0.000000 26 C 8.956493 3.029916 11.059129 1.403617 9.169635 27 C 7.983385 3.768203 9.669935 1.403621 7.768730 28 C 10.003558 4.411548 12.148268 2.425144 10.004878 29 C 9.139265 4.951286 10.892465 2.426007 8.733230 30 C 10.088793 5.212543 12.075893 2.799651 9.809061 31 C 11.324153 6.617394 13.335239 4.228204 10.894943 32 H 4.797864 4.233765 4.857162 5.688928 5.924618 33 H 3.247280 3.775297 6.101354 4.631419 3.889951 34 H 2.645771 4.497639 5.139727 5.981883 4.132604 35 H 6.304819 4.871559 5.719297 4.864143 6.452132 36 H 5.961832 5.803184 4.322912 6.375279 6.415501 37 H 6.876188 4.697753 5.948896 5.370369 7.496882 38 H 3.671091 5.579687 5.075966 5.536592 3.129197 39 H 4.554369 7.206542 3.375023 7.309996 4.103260 40 H 4.637717 8.530789 2.164090 9.965481 5.932833 41 H 5.519926 9.390083 2.146725 9.746120 5.204031 42 H 1.080769 6.922616 4.803403 8.247924 3.149725 43 H 7.584461 1.081201 9.808006 2.945853 8.443424 44 H 3.135173 8.478630 5.778305 8.578934 1.081216 45 H 9.135428 2.738612 11.322612 2.164559 9.573056 46 H 7.325382 4.029020 8.748702 2.148149 7.001523 47 H 10.886399 5.076619 13.148527 3.409852 10.947180 48 H 9.441622 5.892849 11.027419 3.411071 8.806760 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076451 7.512772 8.386294 33 H 5.731913 4.911366 6.825862 6.150624 7.008441 34 H 7.024894 6.428315 8.244737 7.741191 8.563341 35 H 6.187826 4.660801 7.125691 5.841438 6.979777 36 H 7.661153 6.340335 8.715525 7.574370 8.680357 37 H 6.510388 5.573724 7.606902 6.817987 7.743735 38 H 6.874899 5.163979 7.722066 6.240008 7.448579 39 H 8.704078 6.881620 9.575449 7.946372 9.241523 40 H 11.150011 10.190694 12.375520 11.514769 12.545697 41 H 11.133071 9.363955 12.047904 10.426409 11.729336 42 H 9.279423 8.531344 10.408417 9.745167 10.622717 43 H 2.927558 4.311157 4.259440 5.312250 5.292627 44 H 9.750884 8.196951 10.477841 9.042965 10.156061 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323321 3.300967 0.000000 34 H 9.926295 2.578024 1.778471 0.000000 35 H 8.219030 3.061663 4.289583 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520026 1.775663 37 H 9.049590 2.483866 4.905998 4.855766 1.774300 38 H 8.613777 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621277 3.491028 40 H 13.895346 4.521080 6.125989 4.662507 6.452568 41 H 12.859448 5.808590 6.569945 6.159441 5.525940 42 H 11.905898 4.726931 3.641037 2.544233 6.711954 43 H 6.626651 5.172324 4.590764 5.263126 5.934279 44 H 11.147622 6.857714 4.779914 5.184219 7.047454 45 H 4.583081 6.842654 5.943514 7.047761 6.647683 46 H 4.597639 5.563051 4.413240 5.916093 3.817443 47 H 2.673705 8.957236 7.720741 9.090653 8.141819 48 H 2.673388 8.041600 6.637320 8.267372 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133993 4.672334 2.394604 0.000000 40 H 4.961049 6.180679 6.006825 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195788 7.016103 4.496695 5.224826 4.234359 43 H 6.849194 5.674897 6.556660 8.261240 9.376098 44 H 7.091689 8.242646 3.647941 4.459918 6.724308 45 H 7.970174 6.712384 7.409572 9.223236 11.207167 46 H 5.513654 4.974315 4.243086 5.854099 9.416340 47 H 9.700438 8.515543 8.757582 10.637837 13.290398 48 H 7.821857 7.237536 6.324965 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989724 0.000000 43 H 10.432975 7.587237 0.000000 44 H 5.409178 4.166874 9.274820 0.000000 45 H 11.589700 9.337868 2.281215 10.236668 0.000000 46 H 8.334677 7.935962 4.777602 7.401229 4.298879 47 H 13.105058 11.246672 4.716157 11.429302 2.459445 48 H 10.351897 10.136605 6.332094 8.996179 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694306664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1151721015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2454 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1302 818. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001238 -0.000001824 -0.000001501 2 9 0.000000830 -0.000001198 0.000000958 3 9 -0.000000684 0.000000875 0.000002699 4 8 -0.000000573 0.000000810 0.000000522 5 7 0.000000474 -0.000000698 0.000002187 6 7 0.000000197 -0.000000121 -0.000001376 7 7 -0.000000191 0.000000210 0.000002704 8 7 0.000000312 -0.000000317 0.000003942 9 7 -0.000000790 0.000001250 -0.000003419 10 6 0.000000016 0.000000014 0.000000656 11 6 0.000000184 -0.000000148 -0.000000563 12 6 0.000000486 -0.000000687 0.000001170 13 6 -0.000000175 0.000000303 0.000001108 14 6 -0.000000364 0.000000495 -0.000001280 15 6 0.000000424 -0.000000586 -0.000001014 16 6 0.000000227 -0.000000409 0.000001537 17 6 -0.000000879 0.000001110 0.000001430 18 6 0.000000476 -0.000000802 -0.000001870 19 6 0.000000110 -0.000000177 0.000001881 20 6 -0.000001021 0.000001319 0.000002033 21 6 0.000000650 -0.000000879 0.000003193 22 6 0.000001186 -0.000001475 -0.000001926 23 6 -0.000000488 0.000000733 0.000002083 24 6 0.000000259 -0.000000312 -0.000002189 25 6 -0.000000350 0.000000112 0.000003832 26 6 0.000000643 -0.000000758 -0.000002827 27 6 -0.000000375 0.000000620 -0.000001959 28 6 0.000000300 -0.000000412 -0.000003082 29 6 -0.000000661 0.000000977 -0.000002188 30 6 -0.000000290 0.000000514 -0.000002860 31 6 -0.000000679 0.000000877 -0.000003093 32 1 0.000000525 -0.000000735 -0.000000574 33 1 0.000000544 -0.000000790 0.000000886 34 1 0.000000915 -0.000001385 0.000001107 35 1 -0.000000731 0.000001080 -0.000001320 36 1 -0.000000590 0.000000839 -0.000000898 37 1 -0.000000226 0.000000362 -0.000002080 38 1 -0.000000602 0.000000807 0.000001315 39 1 -0.000001151 0.000001608 0.000001353 40 1 0.000000450 -0.000000686 0.000002011 41 1 -0.000001462 0.000001997 0.000002294 42 1 0.000000989 -0.000001528 0.000003156 43 1 0.000001556 -0.000002093 -0.000002220 44 1 -0.000000569 0.000000692 0.000004254 45 1 0.000001063 -0.000001449 -0.000003042 46 1 -0.000000634 0.000000950 -0.000001436 47 1 0.000000578 -0.000000746 -0.000003598 48 1 -0.000001146 0.000001663 -0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 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= -9.55D-12 DEPred=-8.32D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.50998105D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -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 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.656699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632832 2.627168 2 9 0 -3.562654 -1.018495 1.751312 3 9 0 -6.953600 -0.906288 -1.480971 4 8 0 -0.769912 0.275779 -1.203430 5 7 0 -2.139025 1.986197 0.764116 6 7 0 1.556386 -1.068334 0.257607 7 7 0 -1.855437 2.696731 -0.349204 8 7 0 -3.726624 3.486171 0.631563 9 7 0 8.613789 0.927615 -1.746015 10 6 0 -1.497873 -0.216086 -0.101662 11 6 0 -0.873045 -1.582441 0.305175 12 6 0 -1.382053 0.793752 1.068240 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802267 -2.536162 -0.888738 15 6 0 0.489370 -1.405817 0.914326 16 6 0 -3.934345 -0.803632 0.467659 17 6 0 -3.417779 -0.208026 -1.772167 18 6 0 2.655987 -0.964112 1.077920 19 6 0 -5.274484 -0.974165 0.158693 20 6 0 -4.752322 -0.367964 -2.134242 21 6 0 -3.261171 2.458894 1.325361 22 6 0 2.411946 -1.233519 2.402314 23 6 0 -5.660326 -0.748643 -1.156127 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836311 3.584685 -0.383284 26 6 0 5.139639 -0.644983 1.221758 27 6 0 3.983037 -0.109367 -0.833003 28 6 0 6.342566 -0.258809 0.652481 29 6 0 5.180578 0.277966 -1.414136 30 6 0 6.367990 0.206200 -0.671364 31 6 0 7.605732 0.603629 -1.263655 32 1 0 -1.530984 -2.008820 1.069284 33 1 0 -0.331576 1.063806 1.198863 34 1 0 -1.765725 0.383484 2.000949 35 1 0 -0.133832 -2.135180 -1.652073 36 1 0 -1.794026 -2.674815 -1.327215 37 1 0 -0.424428 -3.511170 -0.570247 38 1 0 -0.985531 1.225413 -1.277889 39 1 0 -2.686381 0.083484 -2.517742 40 1 0 -5.988707 -1.269851 0.918432 41 1 0 -5.088753 -0.202506 -3.151990 42 1 0 -3.687296 2.036030 2.224062 43 1 0 3.095248 -1.209159 3.239871 44 1 0 -2.900750 4.328123 -1.165701 45 1 0 5.137254 -1.017307 2.241173 46 1 0 3.057604 -0.056074 -1.396332 47 1 0 7.264179 -0.319519 1.222273 48 1 0 5.204253 0.637696 -2.437851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545618 4.266738 6.301770 0.000000 5 N 4.998356 3.468349 6.048720 2.944696 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821076 7 N 5.869773 4.596701 6.344596 2.787306 1.350838 8 N 7.094595 4.644647 5.845499 4.734550 2.188142 9 N 9.345221 12.817348 15.677278 9.421949 11.092536 10 C 3.815776 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593745 2.916478 6.358517 2.409045 1.444791 13 C 4.998400 2.372113 4.137916 2.423565 2.826792 14 C 3.952739 4.110099 6.391097 2.829680 4.997057 15 C 1.749178 4.155655 7.834844 2.983026 4.293808 16 C 5.235031 1.353545 3.594940 3.737821 3.330797 17 C 6.233276 3.618390 3.615853 2.751132 3.589228 18 C 2.536732 6.255230 9.944617 4.298682 5.638699 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394410 4.115340 2.358427 4.140098 4.557618 21 C 5.884032 3.516328 5.730094 4.167391 1.340764 22 C 1.712524 6.013808 10.143985 5.040197 5.810473 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623855 11.078870 5.079830 6.603930 25 C 7.016571 5.125753 6.190785 3.986415 2.087559 26 C 4.702747 8.726388 12.394331 6.453846 7.753160 27 C 4.966851 8.027618 10.984761 4.782894 6.664970 28 C 6.077123 9.994896 13.481798 7.370043 8.774389 29 C 6.285555 9.388555 12.192013 5.954219 7.825562 30 C 6.759502 10.294996 13.392455 7.158043 8.808990 31 C 8.184046 11.681360 14.639031 8.382274 10.049062 32 H 2.797423 2.360845 6.092958 3.311170 4.052530 33 H 3.241535 3.883432 7.410397 2.565957 2.075254 34 H 3.293395 2.292776 6.379759 3.357273 2.058590 35 H 4.400744 4.958511 6.931716 2.533496 5.181169 36 H 4.822396 3.917750 5.456421 3.125721 5.120324 37 H 3.893447 4.631579 7.088364 3.855030 5.911126 38 H 5.145140 4.566480 6.340602 0.976647 2.465588 39 H 6.427000 4.495224 4.501521 2.331792 3.832820 40 H 6.972942 2.577324 2.611575 5.841840 5.044374 41 H 8.347117 5.199729 2.601012 4.762146 5.369097 42 H 5.780846 3.093404 5.749195 4.832941 2.128631 43 H 2.449393 6.824941 11.106638 6.073501 6.613416 44 H 7.958245 6.126451 6.627521 4.578579 3.128744 45 H 4.435289 8.713688 12.651301 6.959308 8.009180 46 H 4.893371 7.393358 10.047598 3.846715 5.986933 47 H 6.780742 10.862264 14.484373 8.413384 9.692600 48 H 7.109459 9.856506 12.292798 6.111090 8.123717 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709134 12.825166 0.000000 10 C 3.191222 2.945104 4.383111 10.308135 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556550 12 C 3.571962 2.419622 3.596780 10.385317 1.549793 13 C 4.631442 3.311420 4.125876 11.733495 1.531781 14 C 3.005307 5.365019 6.865251 10.069498 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501120 4.152309 4.297956 12.858976 2.570163 17 C 5.440811 3.592123 4.418189 12.085073 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042154 4.744900 14.146689 3.860733 20 C 6.783160 4.579373 4.853462 13.434366 3.840038 21 C 6.065500 2.199277 1.324123 12.360940 3.507297 22 C 2.314959 6.420925 7.943116 7.768011 4.753078 23 C 7.360827 5.196047 4.986851 14.384303 4.326838 24 C 2.448989 6.709368 8.678390 5.391739 5.484818 25 C 6.430950 1.323532 1.353616 11.833083 4.039381 26 C 3.734771 7.909872 9.799255 4.832232 6.781737 27 C 2.828018 6.495848 8.632018 4.832472 5.530517 28 C 4.870192 8.771879 10.743087 3.509821 7.876740 29 C 4.212127 7.515984 9.685851 3.509862 6.824102 30 C 5.063493 8.598331 10.693787 2.592089 7.897765 31 C 6.457886 9.732987 11.845810 1.163537 9.213999 32 H 3.327940 4.925402 5.933580 10.930003 2.141519 33 H 2.999397 2.717556 4.209042 9.418620 2.165581 34 H 4.022864 3.298845 3.917526 11.048535 2.202771 35 H 2.764394 5.292330 7.051435 9.268787 2.819096 36 H 4.039517 5.460200 6.747555 11.021593 2.763156 37 H 3.252140 6.374534 7.830174 10.137781 3.497060 38 H 3.752381 1.945243 4.033687 9.615340 1.929747 39 H 5.199070 3.496010 4.751685 11.357904 2.709196 40 H 7.576657 5.867247 5.274377 15.005367 4.724257 41 H 7.518835 5.168705 5.456831 13.820767 4.711593 42 H 6.403141 3.227062 2.154185 12.973311 3.908273 43 H 3.358842 7.255806 8.682589 7.738162 5.766176 44 H 7.142382 2.102566 2.149676 12.020185 4.873406 45 H 4.093867 8.330778 10.071767 5.636195 7.082071 46 H 2.452314 5.728210 7.917425 5.653416 4.738580 47 H 5.836969 9.733176 11.646029 3.491064 8.862114 48 H 4.845922 7.644691 9.863857 3.491079 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520758 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560903 3.635333 1.395886 3.611310 4.890579 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740728 4.792096 2.440267 4.674965 6.151930 21 C 4.803781 2.523864 3.402088 5.991579 5.401065 22 C 3.912916 4.503778 6.154462 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527729 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006490 6.469744 6.135884 26 C 6.153968 6.680269 8.288282 6.583084 4.722116 27 C 5.200666 5.763206 6.971317 5.365778 4.115781 28 C 7.344227 7.807079 9.382639 7.655739 5.970267 29 C 6.562278 7.035364 8.236757 6.632480 5.501298 30 C 7.522331 7.964585 9.362871 7.679869 6.298507 31 C 8.895493 9.287312 10.656644 8.982945 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861017 4.219345 3.076979 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418239 2.703085 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614704 4.907394 40 H 5.161763 5.049966 3.426967 5.636361 6.479505 41 H 5.623913 5.704603 3.426535 5.379797 7.007021 42 H 4.969453 2.862398 3.711562 6.238418 5.568327 43 H 4.949660 5.364127 7.153279 5.830692 3.498204 44 H 6.419488 4.448450 4.798545 7.183226 6.978359 45 H 6.339650 6.867101 8.570008 6.883398 4.849153 46 H 4.546969 5.148483 6.111428 4.615961 3.709013 47 H 8.285558 8.718970 10.374758 8.627713 6.868254 48 H 7.027570 7.463006 8.476431 6.967884 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439897 4.090436 6.840391 4.147340 4.709937 22 C 6.648542 7.243177 1.373374 8.011386 8.523865 23 C 2.370383 2.387632 8.613852 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232387 9.085562 25 C 4.602947 4.080657 7.279561 5.198225 4.728677 26 C 9.106647 9.076559 2.508199 10.473415 10.449420 27 C 8.053488 7.460820 2.478564 9.350564 8.835531 28 C 10.293002 10.057128 3.777475 11.649524 11.440030 29 C 9.369783 8.619519 3.758545 10.646593 9.979894 30 C 10.414186 9.856197 4.267154 11.731559 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755100 3.857032 4.315346 3.989171 4.830322 33 H 4.123340 4.468694 3.612840 5.446799 5.718615 34 H 2.909147 4.161197 4.713759 4.189094 5.155991 35 H 4.550844 3.809547 4.075211 5.572534 4.968500 36 H 3.362122 2.986570 5.339830 4.148943 3.837235 37 H 4.552749 4.616873 4.323530 5.521847 5.572835 38 H 3.982395 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348084 4.591108 7.109974 3.980727 5.090018 43 H 7.567350 8.279028 2.219691 8.921956 9.548458 44 H 5.483712 4.605623 7.994930 5.958430 5.140002 45 H 9.245805 9.484219 2.740926 10.618044 10.833726 46 H 7.274659 6.488060 2.666037 8.525531 7.850907 47 H 11.234357 11.094293 4.655296 12.600708 12.476572 48 H 9.697082 8.688947 4.628185 10.915313 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854050 0.000000 23 C 4.711901 8.835111 0.000000 24 C 7.860296 2.536344 9.745382 0.000000 25 C 2.089828 7.649762 5.229730 8.000323 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169626 27 C 7.983298 3.768199 9.669929 1.403621 7.768641 28 C 10.003521 4.411547 12.148268 2.425143 10.004851 29 C 9.139169 4.951282 10.892460 2.426007 8.733130 30 C 10.088721 5.212540 12.075890 2.799650 9.808992 31 C 11.324071 6.617390 13.335235 4.228203 10.894862 32 H 4.797873 4.233764 4.857156 5.688929 5.924621 33 H 3.247275 3.775303 6.101354 4.631379 3.889951 34 H 2.645771 4.497636 5.139723 5.981851 4.132603 35 H 6.304829 4.871553 5.719316 4.864151 6.452137 36 H 5.961848 5.803182 4.322926 6.375288 6.415505 37 H 6.876198 4.697747 5.948902 5.370392 7.496886 38 H 3.671093 5.579703 5.075966 5.536582 3.129197 39 H 4.554382 7.206553 3.375023 7.310002 4.103267 40 H 4.637734 8.530780 2.164090 9.965470 5.932839 41 H 5.519943 9.390089 2.146725 9.746127 5.204041 42 H 1.080769 6.922607 4.803428 8.247878 3.149724 43 H 7.584459 1.081201 9.808004 2.945851 8.443435 44 H 3.135173 8.478640 5.778312 8.578899 1.081216 45 H 9.135438 2.738616 11.322612 2.164558 9.573079 46 H 7.325271 4.029016 8.748694 2.148149 7.001402 47 H 10.886377 5.076619 13.148527 3.409852 10.947171 48 H 9.441500 5.892845 11.027412 3.411071 8.806626 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731900 4.911284 6.825834 6.150540 7.008383 34 H 7.024879 6.428254 8.244712 7.741127 8.563294 35 H 6.187818 4.660837 7.125691 5.841475 6.979795 36 H 7.661148 6.340364 8.715526 7.574401 8.680374 37 H 6.510388 5.573782 7.606913 6.818048 7.743773 38 H 6.874905 5.163935 7.722062 6.239961 7.448553 39 H 8.704087 6.881619 9.575457 7.946371 9.241527 40 H 11.150003 10.190679 12.375509 11.514753 12.545683 41 H 11.133080 9.363960 12.047914 10.426416 11.729344 42 H 9.279398 8.531260 10.408376 9.745073 10.622644 43 H 2.927560 4.311150 4.259439 5.312242 5.292622 44 H 9.750877 8.196862 10.477816 9.042862 10.155992 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323258 3.300970 0.000000 34 H 9.926243 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289575 4.727717 0.000000 36 H 9.955284 2.501189 4.743112 4.520029 1.775664 37 H 9.049633 2.483864 4.905994 4.855765 1.774300 38 H 8.613746 4.033237 2.566725 3.473949 3.486974 39 H 10.381276 4.310387 4.507693 4.621274 3.491040 40 H 13.895330 4.521076 6.125988 4.662504 6.452585 41 H 12.859456 5.808583 6.569947 6.159438 5.525959 42 H 11.905815 4.726945 3.641031 2.544233 6.711968 43 H 6.626644 5.172323 4.590774 5.263126 5.934272 44 H 11.147539 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842647 5.943529 7.047768 6.647657 46 H 4.597639 5.563058 4.413130 5.916015 3.817505 47 H 2.673705 8.957234 7.720728 9.090639 8.141809 48 H 2.673388 8.041607 6.637217 8.267294 6.066419 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133986 4.672334 2.394605 0.000000 40 H 4.961069 6.180686 6.006824 4.954206 0.000000 41 H 4.505257 6.274438 4.731558 2.501090 4.303193 42 H 6.195813 7.016117 4.496698 5.224842 4.234384 43 H 6.849191 5.674889 6.556680 8.261252 9.376087 44 H 7.091689 8.242648 3.647939 4.459924 6.724313 45 H 7.970154 6.712357 7.409594 9.223247 11.207160 46 H 5.513700 4.974399 4.243015 5.854093 9.416323 47 H 9.700432 8.515542 8.757588 10.637847 13.290390 48 H 7.821901 7.237615 6.324898 7.910477 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989746 0.000000 43 H 10.432982 7.587228 0.000000 44 H 5.409186 4.166874 9.274834 0.000000 45 H 11.589708 9.337871 2.281226 10.236695 0.000000 46 H 8.334681 7.935857 4.777594 7.401105 4.298879 47 H 13.105068 11.246644 4.716158 11.429296 2.459447 48 H 10.351903 10.136489 6.332085 8.996037 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698782036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156196925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001307 -0.000001617 -0.000001232 2 9 0.000000884 -0.000001219 0.000001118 3 9 -0.000000661 0.000000899 0.000002679 4 8 -0.000000476 0.000000755 0.000000683 5 7 0.000000275 -0.000000320 0.000002448 6 7 0.000000023 -0.000000202 -0.000001409 7 7 -0.000000261 0.000000219 0.000002678 8 7 0.000000205 -0.000000615 0.000004229 9 7 -0.000000853 0.000001214 -0.000003374 10 6 -0.000000156 0.000000131 0.000000467 11 6 0.000000196 -0.000000396 -0.000000667 12 6 0.000000509 -0.000000838 0.000001241 13 6 -0.000000225 0.000000191 0.000001265 14 6 -0.000000401 0.000000696 -0.000001204 15 6 0.000000496 -0.000000652 -0.000001349 16 6 0.000000286 -0.000000300 0.000001100 17 6 -0.000000762 0.000001117 0.000001531 18 6 0.000000697 -0.000000560 -0.000001799 19 6 0.000000009 -0.000000179 0.000001788 20 6 -0.000000943 0.000001362 0.000001988 21 6 0.000000486 -0.000000984 0.000003176 22 6 0.000001076 -0.000001672 -0.000001973 23 6 -0.000000558 0.000000604 0.000002350 24 6 0.000000164 -0.000000274 -0.000002226 25 6 0.000000062 0.000000248 0.000003489 26 6 0.000000473 -0.000000769 -0.000002794 27 6 -0.000000376 0.000000493 -0.000001774 28 6 0.000000374 -0.000000324 -0.000003167 29 6 -0.000000696 0.000000989 -0.000002291 30 6 -0.000000345 0.000000466 -0.000002726 31 6 -0.000000423 0.000000934 -0.000003234 32 1 0.000000524 -0.000000730 -0.000000567 33 1 0.000000585 -0.000000843 0.000000868 34 1 0.000000985 -0.000001301 0.000001127 35 1 -0.000000752 0.000001053 -0.000001314 36 1 -0.000000580 0.000000837 -0.000000890 37 1 -0.000000210 0.000000340 -0.000002091 38 1 -0.000000619 0.000000802 0.000001265 39 1 -0.000001213 0.000001615 0.000001319 40 1 0.000000470 -0.000000681 0.000001994 41 1 -0.000001460 0.000002007 0.000002279 42 1 0.000001079 -0.000001538 0.000003066 43 1 0.000001508 -0.000002140 -0.000002208 44 1 -0.000000622 0.000000763 0.000004229 45 1 0.000001101 -0.000001415 -0.000003069 46 1 -0.000000656 0.000000933 -0.000001456 47 1 0.000000598 -0.000000734 -0.000003583 48 1 -0.000001126 0.000001635 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000043 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= -2.82D-11 DEPred=-1.66D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.89760491D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 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0.00000 3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.589608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632784 2.627175 2 9 0 -3.562663 -1.018516 1.751299 3 9 0 -6.953584 -0.906304 -1.481010 4 8 0 -0.769908 0.275815 -1.203404 5 7 0 -2.139055 1.986197 0.764150 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855463 2.696751 -0.349157 8 7 0 -3.726681 3.486143 0.631589 9 7 0 8.613813 0.927532 -1.746049 10 6 0 -1.497875 -0.216069 -0.101648 11 6 0 -0.873038 -1.582424 0.305176 12 6 0 -1.382073 0.793757 1.068266 13 6 0 -2.971754 -0.418644 -0.466335 14 6 0 -0.802255 -2.536133 -0.888745 15 6 0 0.489376 -1.405796 0.914328 16 6 0 -3.934346 -0.803643 0.467646 17 6 0 -3.417767 -0.208006 -1.772169 18 6 0 2.655994 -0.964094 1.077920 19 6 0 -5.274481 -0.974185 0.158667 20 6 0 -4.752306 -0.367952 -2.134257 21 6 0 -3.261220 2.458865 1.325381 22 6 0 2.411949 -1.233480 2.402318 23 6 0 -5.660314 -0.748651 -1.156153 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836352 3.584687 -0.383242 26 6 0 5.139643 -0.644940 1.221768 27 6 0 3.983057 -0.109428 -0.833029 28 6 0 6.342573 -0.258787 0.652483 29 6 0 5.180601 0.277884 -1.414169 30 6 0 6.368008 0.206159 -0.671384 31 6 0 7.605753 0.603565 -1.263683 32 1 0 -1.530974 -2.008814 1.069282 33 1 0 -0.331599 1.063821 1.198898 34 1 0 -1.765745 0.383476 2.000968 35 1 0 -0.133827 -2.135138 -1.652079 36 1 0 -1.794014 -2.674792 -1.327220 37 1 0 -0.424406 -3.511140 -0.570265 38 1 0 -0.985535 1.225447 -1.277856 39 1 0 -2.686367 0.083520 -2.517736 40 1 0 -5.988707 -1.269886 0.918396 41 1 0 -5.088730 -0.202485 -3.152005 42 1 0 -3.687352 2.035980 2.224070 43 1 0 3.095249 -1.209113 3.239876 44 1 0 -2.900792 4.328134 -1.165650 45 1 0 5.137251 -1.017213 2.241201 46 1 0 3.057629 -0.056166 -1.396369 47 1 0 7.264182 -0.319465 1.222287 48 1 0 5.204283 0.637566 -2.437901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686016 0.000000 4 O 4.545596 4.266737 6.301771 0.000000 5 N 4.998329 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058258 4.821104 7 N 5.869744 4.596700 6.344599 2.787310 1.350838 8 N 7.094571 4.644632 5.845474 4.734545 2.188142 9 N 9.345223 12.817376 15.677278 9.421965 11.092613 10 C 3.815762 2.888025 5.669552 1.409167 2.451672 11 C 2.840275 3.105374 6.373431 2.395725 3.814251 12 C 3.593720 2.916478 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423565 2.826790 14 C 3.952752 4.110091 6.391084 2.829683 4.997056 15 C 1.749178 4.155663 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751133 3.589226 18 C 2.536732 6.255245 9.944619 4.298675 5.638720 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394407 4.115340 2.358427 4.140099 4.557616 21 C 5.884010 3.516313 5.730073 4.167385 1.340765 22 C 1.712524 6.013820 10.143987 5.040179 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603969 25 C 7.016543 5.125746 6.190775 3.986414 2.087559 26 C 4.702747 8.726402 12.394331 6.453839 7.753176 27 C 4.966852 8.027645 10.984762 4.782914 6.665050 28 C 6.077124 9.994913 13.481797 7.370041 8.774420 29 C 6.285557 9.388584 12.192014 5.954240 7.825648 30 C 6.759504 10.295020 13.392455 7.158053 8.809053 31 C 8.184049 11.681386 14.639031 8.382288 10.049133 32 H 2.797427 2.360847 6.092964 3.311170 4.052528 33 H 3.241503 3.883433 7.410397 2.565954 2.075255 34 H 3.293374 2.292779 6.379763 3.357273 2.058590 35 H 4.400756 4.958502 6.931694 2.533496 5.181169 36 H 4.822406 3.917735 5.456405 3.125732 5.120322 37 H 3.893470 4.631576 7.088356 3.855031 5.911126 38 H 5.145114 4.566480 6.340602 0.976647 2.465591 39 H 6.426990 4.495224 4.501521 2.331794 3.832820 40 H 6.972949 2.577324 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762147 5.369095 42 H 5.780828 3.093382 5.749167 4.832933 2.128630 43 H 2.449391 6.824953 11.106641 6.073481 6.613408 44 H 7.958217 6.126445 6.627512 4.578579 3.128744 45 H 4.435290 8.713697 12.651302 6.959292 8.009169 46 H 4.893373 7.393389 10.047600 3.846749 5.987037 47 H 6.780743 10.862279 14.484372 8.413377 9.692617 48 H 7.109462 9.856539 12.292798 6.111121 8.123826 6 7 8 9 10 6 N 0.000000 7 N 5.117101 0.000000 8 N 6.985265 2.255318 0.000000 9 N 7.602976 10.709210 12.825266 0.000000 10 C 3.191232 2.945106 4.383103 10.308158 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571989 2.419622 3.596779 10.385375 1.549793 13 C 4.631447 3.311422 4.125859 11.733508 1.531781 14 C 3.005297 5.365023 6.865238 10.069473 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501127 4.152310 4.297938 12.858994 2.570162 17 C 5.440810 3.592126 4.418169 12.085075 2.544934 18 C 1.375826 5.982605 7.793738 6.859203 4.382413 19 C 6.832240 5.042156 4.744878 14.146702 3.860733 20 C 6.783158 4.579376 4.853438 13.434364 3.840038 21 C 6.065527 2.199277 1.324123 12.361031 3.507289 22 C 2.314959 6.420913 7.943117 7.768014 4.753072 23 C 7.360828 5.196049 4.986827 14.384307 4.326838 24 C 2.448988 6.709401 8.678436 5.391740 5.484828 25 C 6.430975 1.323532 1.353616 11.833174 4.039377 26 C 3.734773 7.909880 9.799278 4.832232 6.781740 27 C 2.828014 6.495928 8.632108 4.832473 5.530543 28 C 4.870194 8.771903 10.743129 3.509821 7.876748 29 C 4.212124 7.516073 9.685955 3.509863 6.824129 30 C 5.063493 8.598392 10.693866 2.592089 7.897783 31 C 6.457885 9.733057 11.845901 1.163537 9.214020 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999432 2.717553 4.209046 9.418688 2.165580 34 H 4.022890 3.298845 3.917527 11.048591 2.202772 35 H 2.764387 5.292333 7.051422 9.268764 2.819093 36 H 4.039510 5.460206 6.747537 11.021571 2.763157 37 H 3.252120 6.374537 7.830163 10.137736 3.497060 38 H 3.752391 1.945248 4.033684 9.615376 1.929747 39 H 5.199067 3.496014 4.751668 11.357902 2.709197 40 H 7.576663 5.867248 5.274356 15.005383 4.724256 41 H 7.518830 5.168708 5.456807 13.820758 4.711593 42 H 6.403169 3.227062 2.154185 12.973403 3.908261 43 H 3.358842 7.255789 8.682587 7.738169 5.766169 44 H 7.142405 2.102567 2.149676 12.020279 4.873404 45 H 4.093873 8.330758 10.071760 5.636194 7.082067 46 H 2.452307 5.728322 7.917539 5.653417 4.738616 47 H 5.836972 9.733186 11.646057 3.491064 8.862117 48 H 4.845918 7.644809 9.863989 3.491080 7.148824 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489387 0.000000 16 C 3.162989 3.070266 1.395395 3.827703 4.486807 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665179 4.404102 5.861210 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829182 20 C 4.740727 4.792097 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401069 22 C 3.912915 4.503775 6.154460 4.781120 2.437231 23 C 5.074314 5.062648 2.795194 5.183371 6.522072 24 C 4.924541 5.527762 6.982615 5.318029 3.578032 25 C 5.570239 3.465703 4.006482 6.469739 6.135885 26 C 6.153971 6.680283 8.288284 6.583087 4.722118 27 C 5.200663 5.763270 6.971332 5.365745 4.115779 28 C 7.344228 7.807104 9.382643 7.655734 5.970269 29 C 6.562274 7.035431 8.236772 6.632445 5.501297 30 C 7.522330 7.964634 9.362882 7.679849 6.298507 31 C 8.895492 9.287366 10.656656 8.982922 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861020 4.219345 3.076988 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745979 3.881369 2.131164 3.614702 4.907389 40 H 5.161762 5.049967 3.426967 5.636349 6.479510 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711541 6.238399 5.568331 43 H 4.949659 5.364120 7.153276 5.830697 3.498204 44 H 6.419487 4.448450 4.798540 7.183224 6.978360 45 H 6.339656 6.867094 8.570006 6.883416 4.849158 46 H 4.546962 5.148567 6.111449 4.615910 3.709008 47 H 8.285560 8.718985 10.374760 8.627716 6.868256 48 H 7.027564 7.463088 8.476451 6.967837 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090419 6.840417 4.147321 4.709918 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602939 4.080648 7.279579 5.198216 4.728667 26 C 9.106655 9.076554 2.508200 10.473422 10.449415 27 C 8.053506 7.460824 2.478564 9.350576 8.835531 28 C 10.293012 10.057124 3.777476 11.649532 11.440025 29 C 9.369802 8.619523 3.758545 10.646606 9.979893 30 C 10.414201 9.856198 4.267154 11.731570 11.230805 31 C 11.753792 11.065044 5.695681 13.054226 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612863 5.446800 5.718614 34 H 2.909151 4.161201 4.713781 4.189098 5.155994 35 H 4.550831 3.809531 4.075210 5.572517 4.968480 36 H 3.362107 2.986567 5.339827 4.148925 3.837227 37 H 4.552744 4.616869 4.323519 5.521840 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591086 7.110003 3.980699 5.089993 43 H 7.567355 8.279020 2.219692 8.921962 9.548454 44 H 5.483706 4.605616 7.994945 5.958423 5.139993 45 H 9.245809 9.484213 2.740927 10.618049 10.833721 46 H 7.274681 6.488068 2.666037 8.525547 7.850909 47 H 11.234364 11.094287 4.655296 12.600714 12.476567 48 H 9.697104 8.688955 4.628185 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711881 8.835112 0.000000 24 C 7.860341 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229721 8.000361 0.000000 26 C 8.956497 3.029916 11.059129 1.403617 9.169640 27 C 7.983384 3.768202 9.669934 1.403621 7.768728 28 C 10.003563 4.411548 12.148269 2.425144 10.004883 29 C 9.139265 4.951286 10.892464 2.426007 8.733229 30 C 10.088795 5.212543 12.075893 2.799651 9.809063 31 C 11.324156 6.617394 13.335239 4.228204 10.894945 32 H 4.797863 4.233765 4.857162 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631420 3.889951 34 H 2.645771 4.497639 5.139727 5.981884 4.132604 35 H 6.304818 4.871559 5.719296 4.864143 6.452131 36 H 5.961830 5.803185 4.322911 6.375279 6.415500 37 H 6.876188 4.697754 5.948895 5.370369 7.496882 38 H 3.671090 5.579686 5.075966 5.536593 3.129197 39 H 4.554368 7.206542 3.375023 7.309996 4.103259 40 H 4.637715 8.530789 2.164090 9.965481 5.932831 41 H 5.519924 9.390082 2.146725 9.746119 5.204031 42 H 1.080769 6.922617 4.803401 8.247925 3.149725 43 H 7.584461 1.081201 9.808006 2.945853 8.443423 44 H 3.135173 8.478630 5.778304 8.578935 1.081216 45 H 9.135435 2.738613 11.322613 2.164559 9.573063 46 H 7.325378 4.029019 8.748701 2.148149 7.001518 47 H 10.886406 5.076619 13.148527 3.409852 10.947187 48 H 9.441619 5.892849 11.027418 3.411071 8.806757 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134411 8.076451 7.512772 8.386294 33 H 5.731917 4.911364 6.825865 6.150623 7.008442 34 H 7.024896 6.428314 8.244740 7.741190 8.563342 35 H 6.187824 4.660802 7.125690 5.841439 6.979777 36 H 7.661151 6.340336 8.715524 7.574371 8.680357 37 H 6.510386 5.573726 7.606899 6.817989 7.743734 38 H 6.874901 5.163978 7.722068 6.240007 7.448580 39 H 8.704078 6.881619 9.575449 7.946371 9.241523 40 H 11.150012 10.190694 12.375520 11.514768 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279428 8.531343 10.408422 9.745167 10.622719 43 H 2.927559 4.311156 4.259441 5.312249 5.292627 44 H 9.750888 8.196949 10.477846 9.042964 10.156063 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323323 3.300967 0.000000 34 H 9.926296 2.578024 1.778471 0.000000 35 H 8.219029 3.061663 4.289583 4.727719 0.000000 36 H 9.955264 2.501187 4.743116 4.520026 1.775663 37 H 9.049590 2.483866 4.905998 4.855766 1.774300 38 H 8.613778 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310393 4.507692 4.621278 3.491027 40 H 13.895346 4.521080 6.125989 4.662508 6.452568 41 H 12.859447 5.808590 6.569945 6.159441 5.525938 42 H 11.905900 4.726929 3.641037 2.544233 6.711952 43 H 6.626650 5.172324 4.590763 5.263125 5.934279 44 H 11.147624 6.857713 4.779914 5.184220 7.047454 45 H 4.583081 6.842653 5.943519 7.047765 6.647680 46 H 4.597639 5.563052 4.413235 5.916090 3.817447 47 H 2.673705 8.957236 7.720745 9.090657 8.141816 48 H 2.673388 8.041601 6.637318 8.267370 6.066368 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133992 4.672333 2.394604 0.000000 40 H 4.961049 6.180678 6.006825 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195786 7.016101 4.496695 5.224825 4.234356 43 H 6.849194 5.674898 6.556659 8.261239 9.376098 44 H 7.091688 8.242645 3.647940 4.459918 6.724306 45 H 7.970171 6.712380 7.409574 9.223237 11.207168 46 H 5.513657 4.974320 4.243083 5.854098 9.416339 47 H 9.700436 8.515539 8.757585 10.637837 13.290399 48 H 7.821859 7.237539 6.324963 7.910480 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409177 4.166875 9.274819 0.000000 45 H 11.589700 9.337875 2.281217 10.236675 0.000000 46 H 8.334676 7.935958 4.777601 7.401223 4.298879 47 H 13.105058 11.246679 4.716158 11.429309 2.459445 48 H 10.351896 10.136603 6.332093 8.996175 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694993215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152407445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1354 252. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001843 -0.000001539 2 9 0.000000810 -0.000001191 0.000000935 3 9 -0.000000681 0.000000870 0.000002704 4 8 -0.000000607 0.000000796 0.000000496 5 7 0.000000486 -0.000000723 0.000002170 6 7 0.000000225 -0.000000141 -0.000001380 7 7 -0.000000164 0.000000177 0.000002678 8 7 0.000000322 -0.000000319 0.000003901 9 7 -0.000000780 0.000001252 -0.000003426 10 6 0.000000058 -0.000000028 0.000000671 11 6 0.000000161 -0.000000093 -0.000000539 12 6 0.000000484 -0.000000653 0.000001165 13 6 -0.000000177 0.000000313 0.000001070 14 6 -0.000000361 0.000000454 -0.000001305 15 6 0.000000417 -0.000000566 -0.000000970 16 6 0.000000206 -0.000000434 0.000001585 17 6 -0.000000889 0.000001109 0.000001431 18 6 0.000000408 -0.000000799 -0.000001872 19 6 0.000000154 -0.000000174 0.000001911 20 6 -0.000001028 0.000001314 0.000002041 21 6 0.000000670 -0.000000853 0.000003204 22 6 0.000001221 -0.000001479 -0.000001904 23 6 -0.000000493 0.000000755 0.000002042 24 6 0.000000286 -0.000000321 -0.000002178 25 6 -0.000000409 0.000000132 0.000003924 26 6 0.000000688 -0.000000758 -0.000002825 27 6 -0.000000369 0.000000652 -0.000002020 28 6 0.000000285 -0.000000411 -0.000003096 29 6 -0.000000619 0.000000966 -0.000002151 30 6 -0.000000275 0.000000518 -0.000002892 31 6 -0.000000758 0.000000865 -0.000003052 32 1 0.000000531 -0.000000735 -0.000000584 33 1 0.000000538 -0.000000777 0.000000892 34 1 0.000000906 -0.000001394 0.000001104 35 1 -0.000000727 0.000001087 -0.000001321 36 1 -0.000000590 0.000000839 -0.000000895 37 1 -0.000000226 0.000000368 -0.000002077 38 1 -0.000000595 0.000000821 0.000001318 39 1 -0.000001137 0.000001606 0.000001360 40 1 0.000000442 -0.000000687 0.000002010 41 1 -0.000001466 0.000001996 0.000002290 42 1 0.000000983 -0.000001516 0.000003152 43 1 0.000001567 -0.000002090 -0.000002222 44 1 -0.000000557 0.000000676 0.000004252 45 1 0.000001051 -0.000001450 -0.000003032 46 1 -0.000000634 0.000000948 -0.000001431 47 1 0.000000571 -0.000000745 -0.000003597 48 1 -0.000001153 0.000001665 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001465 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 0.000000043 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= 6.05D-11 DEPred=-1.59D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.63905344D-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= 1.94037787D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26708 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 -0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 -0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 -0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A47 2.20618 -0.00000 0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 0.00000 0.00000 2.14139 A56 2.21511 -0.00000 0.00000 -0.00000 -0.00000 2.21511 A57 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A58 2.10886 0.00000 0.00000 0.00000 0.00000 2.10886 A59 2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 -0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 0.00000 0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14164 0.00000 0.00000 0.00000 0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D4 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D5 -2.85315 -0.00000 0.00000 0.00000 0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 0.00000 0.00000 -0.76857 D7 1.34122 -0.00000 0.00000 0.00000 0.00000 1.34122 D8 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D9 0.01312 -0.00000 0.00000 -0.00000 -0.00000 0.01312 D10 -1.01162 0.00000 0.00000 0.00001 0.00001 -1.01161 D11 1.06835 0.00000 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0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.269281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632842 2.627166 2 9 0 -3.562652 -1.018488 1.751315 3 9 0 -6.953603 -0.906284 -1.480962 4 8 0 -0.769912 0.275771 -1.203435 5 7 0 -2.139018 1.986197 0.764109 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855432 2.696727 -0.349214 8 7 0 -3.726613 3.486176 0.631556 9 7 0 8.613784 0.927634 -1.746007 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582444 0.305174 12 6 0 -1.382048 0.793751 1.068234 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536168 -0.888737 15 6 0 0.489369 -1.405822 0.914326 16 6 0 -3.934345 -0.803629 0.467663 17 6 0 -3.417781 -0.208031 -1.772166 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974159 0.158699 20 6 0 -4.752326 -0.367967 -2.134239 21 6 0 -3.261160 2.458899 1.325356 22 6 0 2.411945 -1.233528 2.402313 23 6 0 -5.660328 -0.748641 -1.156121 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836303 3.584685 -0.383293 26 6 0 5.139638 -0.644993 1.221756 27 6 0 3.983033 -0.109354 -0.832998 28 6 0 6.342564 -0.258814 0.652481 29 6 0 5.180572 0.277984 -1.414128 30 6 0 6.367987 0.206209 -0.671360 31 6 0 7.605727 0.603643 -1.263648 32 1 0 -1.530986 -2.008821 1.069284 33 1 0 -0.331570 1.063803 1.198855 34 1 0 -1.765719 0.383486 2.000945 35 1 0 -0.133834 -2.135189 -1.652071 36 1 0 -1.794029 -2.674819 -1.327214 37 1 0 -0.424434 -3.511176 -0.570243 38 1 0 -0.985530 1.225405 -1.277896 39 1 0 -2.686384 0.083475 -2.517744 40 1 0 -5.988707 -1.269841 0.918440 41 1 0 -5.088758 -0.202512 -3.151987 42 1 0 -3.687284 2.036039 2.224060 43 1 0 3.095248 -1.209170 3.239870 44 1 0 -2.900742 4.328120 -1.165712 45 1 0 5.137254 -1.017328 2.241167 46 1 0 3.057598 -0.056054 -1.396324 47 1 0 7.264179 -0.319532 1.222270 48 1 0 5.204246 0.637725 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545623 4.266738 6.301770 0.000000 5 N 4.998361 3.468348 6.048721 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821069 7 N 5.869779 4.596700 6.344596 2.787306 1.350838 8 N 7.094600 4.644647 5.845503 4.734551 2.188142 9 N 9.345220 12.817342 15.677277 9.421946 11.092519 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110101 6.391099 2.829679 4.997057 15 C 1.749177 4.155653 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330797 17 C 6.233277 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255227 9.944617 4.298683 5.638695 19 C 6.554758 2.338538 2.347879 4.869179 4.354467 20 C 7.394411 4.115340 2.358427 4.140098 4.557619 21 C 5.884036 3.516328 5.730097 4.167391 1.340764 22 C 1.712524 6.013806 10.143984 5.040201 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623850 11.078869 5.079830 6.603922 25 C 7.016576 5.125752 6.190786 3.986416 2.087559 26 C 4.702746 8.726385 12.394331 6.453847 7.753156 27 C 4.966850 8.027612 10.984760 4.782890 6.664952 28 C 6.077122 9.994892 13.481797 7.370043 8.774382 29 C 6.285554 9.388549 12.192012 5.954214 7.825542 30 C 6.759501 10.294990 13.392455 7.158040 8.808975 31 C 8.184046 11.681354 14.639030 8.382271 10.049046 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241542 3.883432 7.410397 2.565957 2.075254 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958514 6.931720 2.533495 5.181169 36 H 4.822394 3.917755 5.456424 3.125719 5.120324 37 H 3.893443 4.631581 7.088365 3.855030 5.911126 38 H 5.145145 4.566480 6.340602 0.976647 2.465588 39 H 6.427002 4.495223 4.501521 2.331791 3.832822 40 H 6.972940 2.577324 2.611575 5.841840 5.044374 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780849 3.093405 5.749199 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073506 6.613418 44 H 7.958252 6.126450 6.627522 4.578579 3.128744 45 H 4.435289 8.713687 12.651300 6.959311 8.009182 46 H 4.893371 7.393350 10.047597 3.846707 5.986909 47 H 6.780742 10.862261 14.484373 8.413386 9.692595 48 H 7.109459 9.856498 12.292797 6.111082 8.123692 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985233 2.255318 0.000000 9 N 7.602977 10.709117 12.825145 0.000000 10 C 3.191219 2.945103 4.383112 10.308130 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571956 2.419622 3.596780 10.385304 1.549793 13 C 4.631441 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069504 2.546784 15 C 1.297574 4.891373 6.464218 8.861631 2.529195 16 C 5.501118 4.152308 4.297958 12.858971 2.570163 17 C 5.440811 3.592123 4.418193 12.085072 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042153 4.744902 14.146686 3.860733 20 C 6.783160 4.579374 4.853466 13.434366 3.840038 21 C 6.065493 2.199277 1.324123 12.360920 3.507298 22 C 2.314959 6.420928 7.943116 7.768010 4.753079 23 C 7.360827 5.196046 4.986855 14.384302 4.326838 24 C 2.448989 6.709361 8.678380 5.391739 5.484815 25 C 6.430945 1.323532 1.353616 11.833063 4.039381 26 C 3.734771 7.909870 9.799250 4.832232 6.781736 27 C 2.828019 6.495830 8.631998 4.832472 5.530511 28 C 4.870192 8.771873 10.743078 3.509821 7.876738 29 C 4.212127 7.515964 9.685828 3.509862 6.824096 30 C 5.063493 8.598317 10.693770 2.592089 7.897760 31 C 6.457886 9.732971 11.845790 1.163537 9.213994 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999389 2.717556 4.209042 9.418604 2.165580 34 H 4.022857 3.298845 3.917526 11.048521 2.202771 35 H 2.764396 5.292329 7.051437 9.268793 2.819096 36 H 4.039519 5.460198 6.747557 11.021598 2.763156 37 H 3.252145 6.374533 7.830176 10.137792 3.497060 38 H 3.752379 1.945243 4.033687 9.615332 1.929747 39 H 5.199070 3.496011 4.751689 11.357904 2.709196 40 H 7.576655 5.867246 5.274379 15.005363 4.724257 41 H 7.518836 5.168706 5.456836 13.820769 4.711593 42 H 6.403135 3.227062 2.154185 12.973290 3.908274 43 H 3.358842 7.255810 8.682589 7.738161 5.766178 44 H 7.142377 2.102566 2.149676 12.020164 4.873406 45 H 4.093866 8.330782 10.071769 5.636195 7.082072 46 H 2.452315 5.728185 7.917399 5.653416 4.738572 47 H 5.836969 9.733174 11.646023 3.491064 8.862113 48 H 4.845923 7.644664 9.863828 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560903 3.635334 1.395886 3.611311 4.890579 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523865 3.402090 5.991581 5.401064 22 C 3.912916 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527721 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135883 26 C 6.153968 6.680266 8.288282 6.583084 4.722116 27 C 5.200667 5.763191 6.971314 5.365786 4.115781 28 C 7.344226 7.807073 9.382637 7.655740 5.970267 29 C 6.562278 7.035348 8.236753 6.632488 5.501299 30 C 7.522331 7.964574 9.362868 7.679874 6.298507 31 C 8.895493 9.287300 10.656641 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076977 35 H 2.163972 4.187695 3.522255 1.090996 2.739845 36 H 2.169373 4.235431 2.686716 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733404 38 H 3.225335 2.418240 2.703085 3.786088 3.728877 39 H 3.745978 3.881369 2.131164 3.614704 4.907394 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623913 5.704603 3.426535 5.379798 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339648 6.867102 8.570008 6.883395 4.849152 46 H 4.546970 5.148464 6.111423 4.615972 3.709013 47 H 8.285557 8.718966 10.374758 8.627713 6.868254 48 H 7.027572 7.462986 8.476426 6.967894 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439899 4.090439 6.840385 4.147343 4.709941 22 C 6.648540 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387838 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080659 7.279558 5.198225 4.728680 26 C 9.106646 9.076559 2.508199 10.473414 10.449421 27 C 8.053484 7.460819 2.478564 9.350560 8.835530 28 C 10.293000 10.057128 3.777475 11.649522 11.440031 29 C 9.369778 8.619517 3.758545 10.646589 9.979893 30 C 10.414182 9.856197 4.267153 11.731556 11.230807 31 C 11.753771 11.065041 5.695679 13.054210 12.426722 32 H 2.755099 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612834 5.446799 5.718615 34 H 2.909147 4.161198 4.713754 4.189094 5.155991 35 H 4.550848 3.809550 4.075212 5.572538 4.968503 36 H 3.362126 2.986569 5.339831 4.148947 3.837235 37 H 4.552751 4.616872 4.323533 5.521848 5.572835 38 H 3.982395 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591112 7.109967 3.980730 5.090022 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483712 4.605625 7.994927 5.958429 5.140004 45 H 9.245805 9.484220 2.740926 10.618043 10.833727 46 H 7.274654 6.488057 2.666037 8.525528 7.850906 47 H 11.234355 11.094294 4.655296 12.600707 12.476573 48 H 9.697076 8.688945 4.628185 10.915309 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860286 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229731 8.000314 0.000000 26 C 8.956467 3.029917 11.059128 1.403617 9.169623 27 C 7.983279 3.768199 9.669928 1.403621 7.768622 28 C 10.003512 4.411547 12.148267 2.425143 10.004844 29 C 9.139147 4.951282 10.892458 2.426007 8.733108 30 C 10.088704 5.212540 12.075889 2.799650 9.808976 31 C 11.324053 6.617390 13.335234 4.228202 10.894844 32 H 4.797875 4.233764 4.857154 5.688929 5.924621 33 H 3.247275 3.775304 6.101355 4.631369 3.889951 34 H 2.645771 4.497634 5.139723 5.981842 4.132603 35 H 6.304831 4.871552 5.719320 4.864153 6.452138 36 H 5.961851 5.803181 4.322928 6.375290 6.415505 37 H 6.876199 4.697746 5.948903 5.370398 7.496886 38 H 3.671093 5.579707 5.075966 5.536579 3.129197 39 H 4.554385 7.206555 3.375023 7.310002 4.103270 40 H 4.637736 8.530778 2.164090 9.965467 5.932839 41 H 5.519947 9.390090 2.146725 9.746128 5.204044 42 H 1.080769 6.922604 4.803433 8.247867 3.149724 43 H 7.584459 1.081201 9.808003 2.945850 8.443438 44 H 3.135173 8.478643 5.778313 8.578891 1.081216 45 H 9.135438 2.738616 11.322612 2.164558 9.573083 46 H 7.325247 4.029015 8.748692 2.148149 7.001377 47 H 10.886371 5.076619 13.148527 3.409852 10.947167 48 H 9.441473 5.892844 11.027410 3.411071 8.806597 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428553 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731896 4.911265 6.825827 6.150521 7.008368 34 H 7.024874 6.428240 8.244705 7.741112 8.563282 35 H 6.187816 4.660845 7.125691 5.841483 6.979800 36 H 7.661147 6.340371 8.715527 7.574408 8.680378 37 H 6.510389 5.573795 7.606916 6.818062 7.743782 38 H 6.874906 5.163926 7.722061 6.239950 7.448547 39 H 8.704088 6.881619 9.575458 7.946371 9.241527 40 H 11.150000 10.190675 12.375507 11.514749 12.545679 41 H 11.133081 9.363961 12.047915 10.426417 11.729346 42 H 9.279391 8.531241 10.408366 9.745052 10.622627 43 H 2.927560 4.311149 4.259439 5.312241 5.292621 44 H 9.750875 8.196842 10.477810 9.042840 10.155976 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323242 3.300971 0.000000 34 H 9.926230 2.578028 1.778472 0.000000 35 H 8.219056 3.061663 4.289572 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775664 37 H 9.049643 2.483864 4.905993 4.855765 1.774300 38 H 8.613738 4.033237 2.566725 3.473949 3.486974 39 H 10.381276 4.310385 4.507694 4.621275 3.491042 40 H 13.895327 4.521076 6.125988 4.662503 6.452589 41 H 12.859458 5.808581 6.569948 6.159438 5.525962 42 H 11.905796 4.726946 3.641031 2.544233 6.711970 43 H 6.626643 5.172323 4.590776 5.263125 5.934270 44 H 11.147521 6.857715 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943531 7.047767 6.647652 46 H 4.597639 5.563060 4.413105 5.915997 3.817518 47 H 2.673705 8.957234 7.720723 9.090634 8.141808 48 H 2.673387 8.041609 6.637194 8.267276 6.066430 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133983 4.672333 2.394605 0.000000 40 H 4.961074 6.180688 6.006824 4.954206 0.000000 41 H 4.505256 6.274438 4.731558 2.501090 4.303193 42 H 6.195817 7.016118 4.496699 5.224846 4.234387 43 H 6.849190 5.674888 6.556684 8.261254 9.376084 44 H 7.091689 8.242648 3.647939 4.459927 6.724313 45 H 7.970151 6.712353 7.409598 9.223249 11.207158 46 H 5.513710 4.974417 4.243000 5.854091 9.416319 47 H 9.700432 8.515543 8.757588 10.637849 13.290387 48 H 7.821911 7.237633 6.324884 7.910475 11.840001 41 42 43 44 45 41 H 0.000000 42 H 5.989751 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409189 4.166874 9.274838 0.000000 45 H 11.589709 9.337870 2.281228 10.236700 0.000000 46 H 8.334681 7.935835 4.777592 7.401079 4.298879 47 H 13.105070 11.246637 4.716159 11.429293 2.459447 48 H 10.351904 10.136463 6.332083 8.996007 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700471034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157885978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001311 -0.000001613 -0.000001211 2 9 0.000000892 -0.000001227 0.000001136 3 9 -0.000000662 0.000000901 0.000002677 4 8 -0.000000458 0.000000757 0.000000692 5 7 0.000000247 -0.000000305 0.000002462 6 7 0.000000007 -0.000000194 -0.000001406 7 7 -0.000000253 0.000000241 0.000002700 8 7 0.000000201 -0.000000625 0.000004263 9 7 -0.000000866 0.000001207 -0.000003369 10 6 -0.000000178 0.000000145 0.000000470 11 6 0.000000206 -0.000000415 -0.000000689 12 6 0.000000520 -0.000000857 0.000001249 13 6 -0.000000222 0.000000190 0.000001267 14 6 -0.000000405 0.000000710 -0.000001196 15 6 0.000000505 -0.000000655 -0.000001370 16 6 0.000000291 -0.000000284 0.000001073 17 6 -0.000000752 0.000001120 0.000001533 18 6 0.000000729 -0.000000573 -0.000001807 19 6 -0.000000015 -0.000000182 0.000001771 20 6 -0.000000940 0.000001365 0.000001986 21 6 0.000000478 -0.000001003 0.000003170 22 6 0.000001054 -0.000001661 -0.000001973 23 6 -0.000000554 0.000000590 0.000002377 24 6 0.000000158 -0.000000270 -0.000002230 25 6 0.000000079 0.000000242 0.000003433 26 6 0.000000454 -0.000000765 -0.000002790 27 6 -0.000000383 0.000000477 -0.000001753 28 6 0.000000371 -0.000000330 -0.000003144 29 6 -0.000000727 0.000000991 -0.000002312 30 6 -0.000000351 0.000000466 -0.000002717 31 6 -0.000000362 0.000000949 -0.000003260 32 1 0.000000523 -0.000000732 -0.000000561 33 1 0.000000586 -0.000000849 0.000000867 34 1 0.000000991 -0.000001295 0.000001123 35 1 -0.000000756 0.000001051 -0.000001311 36 1 -0.000000577 0.000000837 -0.000000888 37 1 -0.000000208 0.000000340 -0.000002094 38 1 -0.000000623 0.000000800 0.000001266 39 1 -0.000001221 0.000001617 0.000001319 40 1 0.000000474 -0.000000682 0.000001995 41 1 -0.000001459 0.000002010 0.000002277 42 1 0.000001085 -0.000001538 0.000003056 43 1 0.000001504 -0.000002141 -0.000002208 44 1 -0.000000628 0.000000775 0.000004226 45 1 0.000001107 -0.000001411 -0.000003075 46 1 -0.000000654 0.000000932 -0.000001460 47 1 0.000000605 -0.000000734 -0.000003579 48 1 -0.000001123 0.000001632 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004263 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000051 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= -3.77D-11 DEPred=-2.27D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.50391671D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 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D119 3.13430 -0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.614601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632778 2.627176 2 9 0 -3.562664 -1.018518 1.751297 3 9 0 -6.953581 -0.906307 -1.481015 4 8 0 -0.769907 0.275819 -1.203400 5 7 0 -2.139059 1.986198 0.764154 6 7 0 1.556395 -1.068324 0.257607 7 7 0 -1.855466 2.696753 -0.349152 8 7 0 -3.726688 3.486140 0.631590 9 7 0 8.613816 0.927522 -1.746053 10 6 0 -1.497875 -0.216067 -0.101647 11 6 0 -0.873038 -1.582422 0.305177 12 6 0 -1.382075 0.793758 1.068269 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802254 -2.536130 -0.888745 15 6 0 0.489377 -1.405793 0.914328 16 6 0 -3.934346 -0.803644 0.467644 17 6 0 -3.417765 -0.208004 -1.772169 18 6 0 2.655995 -0.964091 1.077921 19 6 0 -5.274480 -0.974187 0.158664 20 6 0 -4.752304 -0.367952 -2.134258 21 6 0 -3.261227 2.458862 1.325383 22 6 0 2.411949 -1.233475 2.402319 23 6 0 -5.660312 -0.748653 -1.156156 24 6 0 3.943147 -0.572106 0.491541 25 6 0 -2.836358 3.584687 -0.383238 26 6 0 5.139644 -0.644939 1.221768 27 6 0 3.983059 -0.109431 -0.833031 28 6 0 6.342575 -0.258789 0.652482 29 6 0 5.180603 0.277878 -1.414172 30 6 0 6.368010 0.206154 -0.671386 31 6 0 7.605756 0.603557 -1.263686 32 1 0 -1.530973 -2.008812 1.069282 33 1 0 -0.331602 1.063823 1.198901 34 1 0 -1.765747 0.383476 2.000971 35 1 0 -0.133826 -2.135134 -1.652079 36 1 0 -1.794012 -2.674789 -1.327219 37 1 0 -0.424403 -3.511137 -0.570266 38 1 0 -0.985536 1.225451 -1.277852 39 1 0 -2.686365 0.083524 -2.517735 40 1 0 -5.988707 -1.269890 0.918392 41 1 0 -5.088727 -0.202484 -3.152007 42 1 0 -3.687359 2.035975 2.224070 43 1 0 3.095249 -1.209107 3.239877 44 1 0 -2.900798 4.328135 -1.165645 45 1 0 5.137252 -1.017209 2.241202 46 1 0 3.057631 -0.056170 -1.396371 47 1 0 7.264183 -0.319466 1.222286 48 1 0 5.204286 0.637558 -2.437905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454901 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545593 4.266737 6.301771 0.000000 5 N 4.998327 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332763 8.687276 3.058259 4.821107 7 N 5.869740 4.596700 6.344599 2.787310 1.350838 8 N 7.094569 4.644630 5.845471 4.734544 2.188142 9 N 9.345223 12.817379 15.677278 9.421966 11.092622 10 C 3.815760 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593717 2.916478 6.358518 2.409044 1.444791 13 C 4.998393 2.372113 4.137916 2.423565 2.826790 14 C 3.952753 4.110090 6.391082 2.829684 4.997056 15 C 1.749179 4.155663 7.834844 2.983017 4.293813 16 C 5.235032 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255247 9.944619 4.298675 5.638723 19 C 6.554763 2.338538 2.347879 4.869180 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557616 21 C 5.884008 3.516310 5.730071 4.167384 1.340765 22 C 1.712524 6.013821 10.143987 5.040177 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854505 24 C 3.975730 7.623875 11.078870 5.079831 6.603974 25 C 7.016540 5.125745 6.190773 3.986413 2.087559 26 C 4.702747 8.726404 12.394331 6.453838 7.753181 27 C 4.966852 8.027648 10.984762 4.782915 6.665057 28 C 6.077124 9.994916 13.481797 7.370041 8.774426 29 C 6.285557 9.388587 12.192013 5.954242 7.825657 30 C 6.759504 10.295023 13.392455 7.158055 8.809061 31 C 8.184049 11.681390 14.639031 8.382289 10.049142 32 H 2.797427 2.360847 6.092964 3.311170 4.052527 33 H 3.241500 3.883433 7.410397 2.565953 2.075255 34 H 3.293372 2.292779 6.379764 3.357273 2.058591 35 H 4.400758 4.958501 6.931691 2.533496 5.181169 36 H 4.822407 3.917733 5.456403 3.125734 5.120322 37 H 3.893473 4.631575 7.088355 3.855031 5.911126 38 H 5.145111 4.566480 6.340603 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832820 40 H 6.972950 2.577324 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369095 42 H 5.780827 3.093379 5.749164 4.832932 2.128630 43 H 2.449391 6.824954 11.106642 6.073479 6.613407 44 H 7.958214 6.126444 6.627510 4.578579 3.128744 45 H 4.435290 8.713699 12.651302 6.959291 8.009172 46 H 4.893373 7.393391 10.047600 3.846752 5.987046 47 H 6.780743 10.862281 14.484372 8.413377 9.692623 48 H 7.109462 9.856541 12.292798 6.111124 8.123836 6 7 8 9 10 6 N 0.000000 7 N 5.117105 0.000000 8 N 6.985268 2.255318 0.000000 9 N 7.602976 10.709220 12.825279 0.000000 10 C 3.191233 2.945106 4.383102 10.308160 0.000000 11 C 2.483687 4.438991 5.825820 10.025356 1.556551 12 C 3.571992 2.419622 3.596779 10.385382 1.549793 13 C 4.631447 3.311423 4.125857 11.733510 1.531781 14 C 3.005296 5.365024 6.865236 10.069471 2.546783 15 C 1.297573 4.891376 6.464221 8.861631 2.529194 16 C 5.501128 4.152310 4.297935 12.858996 2.570162 17 C 5.440810 3.592126 4.418166 12.085076 2.544934 18 C 1.375826 5.982608 7.793742 6.859203 4.382414 19 C 6.832241 5.042156 4.744875 14.146704 3.860733 20 C 6.783158 4.579376 4.853434 13.434364 3.840038 21 C 6.065531 2.199277 1.324123 12.361043 3.507288 22 C 2.314959 6.420912 7.943117 7.768015 4.753071 23 C 7.360828 5.196050 4.986823 14.384307 4.326838 24 C 2.448988 6.709405 8.678442 5.391740 5.484830 25 C 6.430978 1.323532 1.353617 11.833186 4.039377 26 C 3.734773 7.909884 9.799284 4.832232 6.781741 27 C 2.828014 6.495936 8.632117 4.832473 5.530545 28 C 4.870194 8.771908 10.743137 3.509821 7.876750 29 C 4.212124 7.516082 9.685965 3.509863 6.824131 30 C 5.063493 8.598399 10.693876 2.592089 7.897785 31 C 6.457885 9.733066 11.845913 1.163537 9.214023 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999437 2.717552 4.209046 9.418697 2.165580 34 H 4.022893 3.298845 3.917527 11.048598 2.202772 35 H 2.764386 5.292333 7.051419 9.268761 2.819093 36 H 4.039510 5.460207 6.747534 11.021568 2.763158 37 H 3.252118 6.374537 7.830161 10.137730 3.497060 38 H 3.752393 1.945248 4.033683 9.615380 1.929747 39 H 5.199067 3.496014 4.751665 11.357902 2.709197 40 H 7.576664 5.867248 5.274353 15.005385 4.724256 41 H 7.518830 5.168708 5.456803 13.820757 4.711592 42 H 6.403172 3.227062 2.154185 12.973414 3.908260 43 H 3.358842 7.255787 8.682587 7.738170 5.766168 44 H 7.142408 2.102567 2.149676 12.020291 4.873403 45 H 4.093873 8.330760 10.071765 5.636194 7.082067 46 H 2.452307 5.728331 7.917548 5.653417 4.738619 47 H 5.836971 9.733190 11.646064 3.491064 8.862119 48 H 4.845918 7.644820 9.864001 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502810 2.892068 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827702 4.486807 17 C 3.560903 3.635333 1.395886 3.611303 4.890575 18 C 3.665179 4.404104 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851550 5.829182 20 C 4.740727 4.792097 2.440266 4.674954 6.151928 21 C 4.803773 2.523864 3.402070 5.991565 5.401070 22 C 3.912915 4.503775 6.154460 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522072 24 C 4.924541 5.527766 6.982616 5.318027 3.578032 25 C 5.570238 3.465703 4.006481 6.469738 6.135885 26 C 6.153971 6.680287 8.288285 6.583086 4.722118 27 C 5.200663 5.763276 6.971333 5.365742 4.115779 28 C 7.344228 7.807109 9.382644 7.655733 5.970269 29 C 6.562274 7.035438 8.236774 6.632442 5.501296 30 C 7.522330 7.964640 9.362883 7.679847 6.298507 31 C 8.895492 9.287373 10.656658 8.982919 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188012 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076989 35 H 2.163972 4.187699 3.522238 1.090996 2.739848 36 H 2.169373 4.235431 2.686706 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733401 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881370 2.131164 3.614702 4.907389 40 H 5.161762 5.049967 3.426967 5.636347 6.479511 41 H 5.623912 5.704603 3.426535 5.379787 7.007017 42 H 4.969442 2.862397 3.711539 6.238397 5.568332 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419487 4.448450 4.798538 7.183223 6.978360 45 H 6.339656 6.867096 8.570006 6.883416 4.849158 46 H 4.546962 5.148574 6.111450 4.615907 3.709008 47 H 8.285560 8.718989 10.374761 8.627715 6.868256 48 H 7.027564 7.463096 8.476453 6.967833 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620481 6.751684 0.000000 19 C 1.385826 2.786134 7.983581 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439877 4.090416 6.840421 4.147318 4.709915 22 C 6.648548 7.243170 1.373374 8.011393 8.523860 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880932 7.709733 1.467738 9.232396 9.085559 25 C 4.602937 4.080646 7.279581 5.198215 4.728665 26 C 9.106656 9.076554 2.508200 10.473423 10.449415 27 C 8.053508 7.460824 2.478564 9.350577 8.835530 28 C 10.293014 10.057124 3.777476 11.649533 11.440025 29 C 9.369803 8.619523 3.758545 10.646607 9.979893 30 C 10.414203 9.856198 4.267154 11.731571 11.230804 31 C 11.753794 11.065044 5.695681 13.054227 12.426720 32 H 2.755105 3.857038 4.315346 3.989176 4.830328 33 H 4.123341 4.468692 3.612867 5.446800 5.718614 34 H 2.909152 4.161201 4.713784 4.189099 5.155995 35 H 4.550829 3.809528 4.075210 5.572514 4.968477 36 H 3.362105 2.986567 5.339827 4.148922 3.837226 37 H 4.552744 4.616868 4.323518 5.521839 5.572828 38 H 3.982395 2.866162 4.858446 5.029616 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651579 1.083857 3.414801 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348055 4.591084 7.110007 3.980695 5.089990 43 H 7.567356 8.279019 2.219692 8.921963 9.548453 44 H 5.483704 4.605614 7.994948 5.958421 5.139991 45 H 9.245811 9.484212 2.740928 10.618050 10.833721 46 H 7.274683 6.488068 2.666037 8.525548 7.850909 47 H 11.234366 11.094287 4.655296 12.600716 12.476566 48 H 9.697106 8.688955 4.628185 10.915330 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854055 0.000000 23 C 4.711878 8.835112 0.000000 24 C 7.860347 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229719 8.000366 0.000000 26 C 8.956503 3.029916 11.059129 1.403617 9.169645 27 C 7.983392 3.768202 9.669934 1.403621 7.768736 28 C 10.003570 4.411548 12.148269 2.425144 10.004890 29 C 9.139274 4.951286 10.892464 2.426007 8.733239 30 C 10.088804 5.212543 12.075893 2.799651 9.809072 31 C 11.324167 6.617394 13.335239 4.228204 10.894956 32 H 4.797862 4.233765 4.857162 5.688928 5.924617 33 H 3.247281 3.775297 6.101354 4.631426 3.889951 34 H 2.645771 4.497639 5.139728 5.981888 4.132604 35 H 6.304816 4.871560 5.719293 4.864142 6.452130 36 H 5.961827 5.803185 4.322908 6.375278 6.415499 37 H 6.876186 4.697754 5.948893 5.370366 7.496881 38 H 3.671090 5.579684 5.075966 5.536595 3.129196 39 H 4.554366 7.206541 3.375023 7.309995 4.103257 40 H 4.637713 8.530791 2.164090 9.965482 5.932830 41 H 5.519922 9.390081 2.146725 9.746118 5.204029 42 H 1.080769 6.922618 4.803397 8.247932 3.149725 43 H 7.584462 1.081201 9.808006 2.945853 8.443422 44 H 3.135173 8.478630 5.778303 8.578940 1.081216 45 H 9.135439 2.738614 11.322613 2.164559 9.573066 46 H 7.325387 4.029019 8.748701 2.148149 7.001527 47 H 10.886413 5.076619 13.148527 3.409852 10.947193 48 H 9.441630 5.892849 11.027418 3.411072 8.806768 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451546 1.428553 32 H 6.810325 6.134410 8.076451 7.512772 8.386294 33 H 5.731921 4.911372 6.825870 6.150631 7.008450 34 H 7.024900 6.428320 8.244744 7.741197 8.563348 35 H 6.187824 4.660800 7.125689 5.841437 6.979775 36 H 7.661150 6.340334 8.715522 7.574369 8.680355 37 H 6.510383 5.573721 7.606896 6.817984 7.743730 38 H 6.874902 5.163982 7.722070 6.240011 7.448583 39 H 8.704077 6.881619 9.575448 7.946371 9.241523 40 H 11.150013 10.190695 12.375522 11.514770 12.545698 41 H 11.133070 9.363953 12.047903 10.426407 11.729334 42 H 9.279434 8.531351 10.408430 9.745176 10.622728 43 H 2.927559 4.311157 4.259441 5.312249 5.292628 44 H 9.750893 8.196958 10.477853 9.042974 10.156073 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323330 3.300967 0.000000 34 H 9.926303 2.578023 1.778471 0.000000 35 H 8.219027 3.061663 4.289584 4.727719 0.000000 36 H 9.955262 2.501187 4.743117 4.520026 1.775663 37 H 9.049585 2.483867 4.905999 4.855766 1.774300 38 H 8.613782 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310394 4.507692 4.621278 3.491025 40 H 13.895348 4.521080 6.125989 4.662508 6.452565 41 H 12.859446 5.808590 6.569945 6.159442 5.525935 42 H 11.905911 4.726927 3.641038 2.544233 6.711950 43 H 6.626651 5.172324 4.590762 5.263125 5.934280 44 H 11.147635 6.857713 4.779914 5.184220 7.047453 45 H 4.583081 6.842653 5.943522 7.047768 6.647681 46 H 4.597639 5.563051 4.413244 5.916096 3.817443 47 H 2.673705 8.957236 7.720750 9.090661 8.141816 48 H 2.673388 8.041601 6.637327 8.267377 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133993 4.672333 2.394604 0.000000 40 H 4.961046 6.180677 6.006824 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195782 7.016099 4.496694 5.224823 4.234352 43 H 6.849195 5.674899 6.556657 8.261238 9.376099 44 H 7.091687 8.242645 3.647940 4.459916 6.724305 45 H 7.970171 6.712379 7.409575 9.223236 11.207169 46 H 5.513655 4.974314 4.243088 5.854098 9.416341 47 H 9.700435 8.515536 8.757586 10.637837 13.290401 48 H 7.821856 7.237532 6.324969 7.910480 11.840024 41 42 43 44 45 41 H 0.000000 42 H 5.989719 0.000000 43 H 10.432973 7.587239 0.000000 44 H 5.409175 4.166875 9.274818 0.000000 45 H 11.589699 9.337880 2.281218 10.236677 0.000000 46 H 8.334675 7.935966 4.777601 7.401232 4.298879 47 H 13.105057 11.246687 4.716158 11.429316 2.459445 48 H 10.351895 10.136613 6.332093 8.996187 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694708927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152123034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3020 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3424 3124. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001210 -0.000001853 -0.000001583 2 9 0.000000792 -0.000001182 0.000000908 3 9 -0.000000686 0.000000865 0.000002707 4 8 -0.000000645 0.000000786 0.000000464 5 7 0.000000492 -0.000000763 0.000002171 6 7 0.000000263 -0.000000141 -0.000001389 7 7 -0.000000151 0.000000138 0.000002644 8 7 0.000000328 -0.000000314 0.000003850 9 7 -0.000000771 0.000001256 -0.000003431 10 6 0.000000100 -0.000000066 0.000000691 11 6 0.000000138 -0.000000040 -0.000000512 12 6 0.000000479 -0.000000617 0.000001153 13 6 -0.000000184 0.000000326 0.000001039 14 6 -0.000000354 0.000000414 -0.000001328 15 6 0.000000410 -0.000000568 -0.000000912 16 6 0.000000193 -0.000000454 0.000001633 17 6 -0.000000895 0.000001107 0.000001441 18 6 0.000000339 -0.000000805 -0.000001879 19 6 0.000000199 -0.000000171 0.000001944 20 6 -0.000001034 0.000001308 0.000002043 21 6 0.000000709 -0.000000830 0.000003201 22 6 0.000001253 -0.000001484 -0.000001883 23 6 -0.000000493 0.000000778 0.000001999 24 6 0.000000316 -0.000000322 -0.000002166 25 6 -0.000000468 0.000000162 0.000004021 26 6 0.000000724 -0.000000761 -0.000002828 27 6 -0.000000368 0.000000680 -0.000002066 28 6 0.000000273 -0.000000416 -0.000003096 29 6 -0.000000589 0.000000958 -0.000002125 30 6 -0.000000267 0.000000525 -0.000002919 31 6 -0.000000818 0.000000854 -0.000003022 32 1 0.000000539 -0.000000735 -0.000000591 33 1 0.000000535 -0.000000766 0.000000899 34 1 0.000000894 -0.000001405 0.000001100 35 1 -0.000000724 0.000001092 -0.000001321 36 1 -0.000000590 0.000000840 -0.000000895 37 1 -0.000000228 0.000000372 -0.000002073 38 1 -0.000000589 0.000000829 0.000001321 39 1 -0.000001122 0.000001607 0.000001364 40 1 0.000000435 -0.000000687 0.000002009 41 1 -0.000001470 0.000001995 0.000002288 42 1 0.000000975 -0.000001506 0.000003153 43 1 0.000001577 -0.000002086 -0.000002226 44 1 -0.000000544 0.000000660 0.000004252 45 1 0.000001040 -0.000001454 -0.000003024 46 1 -0.000000633 0.000000948 -0.000001425 47 1 0.000000567 -0.000000744 -0.000003599 48 1 -0.000001157 0.000001668 -0.000001999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001466 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 0.000000054 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= 3.09D-11 DEPred=-2.61D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.58888433D-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= 1.94037788D-03 Quartic linear search produced a step of -0.78058. Iteration 1 RMS(Cart)= 0.00004501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 0.00000 1.84560 R7 2.55271 -0.00000 -0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 0.00000 -0.00000 2.73026 R9 2.53368 0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 0.00000 2.19877 R16 2.94146 -0.00000 -0.00000 0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 -0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 0.00000 2.63692 R25 2.63784 0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 -0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 0.00000 1.56207 A2 1.85975 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3.13916 D101 -3.13174 0.00000 0.00000 -0.00000 0.00000 -3.13174 D102 0.02242 0.00000 0.00000 -0.00000 0.00000 0.02243 D103 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 -0.00000 0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 -0.00000 0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 -0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 0.00000 -0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 0.00000 0.00000 -0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 -0.00000 0.00000 -0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13430 0.00000 -0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.021706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632825 2.627169 2 9 0 -3.562654 -1.018496 1.751311 3 9 0 -6.953598 -0.906291 -1.480974 4 8 0 -0.769911 0.275781 -1.203428 5 7 0 -2.139027 1.986197 0.764118 6 7 0 1.556387 -1.068332 0.257608 7 7 0 -1.855439 2.696733 -0.349201 8 7 0 -3.726630 3.486168 0.631564 9 7 0 8.613792 0.927604 -1.746019 10 6 0 -1.497873 -0.216085 -0.101661 11 6 0 -0.873044 -1.582439 0.305175 12 6 0 -1.382055 0.793753 1.068242 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802266 -2.536160 -0.888738 15 6 0 0.489371 -1.405815 0.914326 16 6 0 -3.934345 -0.803634 0.467658 17 6 0 -3.417778 -0.208025 -1.772167 18 6 0 2.655987 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158691 20 6 0 -4.752321 -0.367964 -2.134243 21 6 0 -3.261176 2.458891 1.325361 22 6 0 2.411945 -1.233512 2.402316 23 6 0 -5.660324 -0.748645 -1.156129 24 6 0 3.943137 -0.572105 0.491547 25 6 0 -2.836315 3.584686 -0.383281 26 6 0 5.139640 -0.644984 1.221758 27 6 0 3.983038 -0.109365 -0.833003 28 6 0 6.342567 -0.258813 0.652480 29 6 0 5.180578 0.277964 -1.414136 30 6 0 6.367992 0.206196 -0.671366 31 6 0 7.605735 0.603621 -1.263658 32 1 0 -1.530983 -2.008819 1.069284 33 1 0 -0.331577 1.063808 1.198866 34 1 0 -1.765726 0.383484 2.000950 35 1 0 -0.133830 -2.135178 -1.652072 36 1 0 -1.794024 -2.674812 -1.327216 37 1 0 -0.424428 -3.511168 -0.570247 38 1 0 -0.985531 1.225415 -1.277887 39 1 0 -2.686381 0.083487 -2.517742 40 1 0 -5.988706 -1.269854 0.918429 41 1 0 -5.088751 -0.202506 -3.151991 42 1 0 -3.687302 2.036024 2.224061 43 1 0 3.095247 -1.209150 3.239873 44 1 0 -2.900754 4.328124 -1.165697 45 1 0 5.137255 -1.017309 2.241172 46 1 0 3.057604 -0.056070 -1.396331 47 1 0 7.264181 -0.319525 1.222271 48 1 0 5.204254 0.637695 -2.437851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266738 6.301770 0.000000 5 N 4.998351 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821077 7 N 5.869769 4.596701 6.344597 2.787308 1.350838 8 N 7.094590 4.644645 5.845497 4.734550 2.188142 9 N 9.345221 12.817350 15.677278 9.421951 11.092544 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814251 12 C 3.593741 2.916478 6.358517 2.409045 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110098 6.391095 2.829680 4.997057 15 C 1.749178 4.155655 7.834843 2.983025 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751132 3.589228 18 C 2.536732 6.255230 9.944617 4.298680 5.638700 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140098 4.557617 21 C 5.884028 3.516325 5.730091 4.167390 1.340764 22 C 1.712524 6.013808 10.143984 5.040195 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623855 11.078869 5.079830 6.603932 25 C 7.016566 5.125753 6.190785 3.986416 2.087559 26 C 4.702747 8.726389 12.394331 6.453846 7.753164 27 C 4.966850 8.027619 10.984760 4.782894 6.664973 28 C 6.077123 9.994897 13.481797 7.370043 8.774394 29 C 6.285555 9.388556 12.192012 5.954219 7.825566 30 C 6.759502 10.294997 13.392455 7.158044 8.808995 31 C 8.184047 11.681362 14.639031 8.382276 10.049068 32 H 2.797424 2.360844 6.092958 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565957 2.075255 34 H 3.293391 2.292776 6.379759 3.357273 2.058590 35 H 4.400744 4.958510 6.931715 2.533497 5.181170 36 H 4.822398 3.917749 5.456419 3.125721 5.120323 37 H 3.893451 4.631577 7.088361 3.855031 5.911126 38 H 5.145137 4.566480 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331792 3.832820 40 H 6.972941 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762146 5.369097 42 H 5.780841 3.093400 5.749190 4.832939 2.128630 43 H 2.449393 6.824940 11.106637 6.073498 6.613413 44 H 7.958241 6.126451 6.627522 4.578580 3.128744 45 H 4.435290 8.713690 12.651301 6.959307 8.009183 46 H 4.893371 7.393358 10.047597 3.846714 5.986934 47 H 6.780743 10.862265 14.484373 8.413385 9.692605 48 H 7.109459 9.856507 12.292797 6.111090 8.123721 6 7 8 9 10 6 N 0.000000 7 N 5.117078 0.000000 8 N 6.985240 2.255318 0.000000 9 N 7.602977 10.709142 12.825177 0.000000 10 C 3.191222 2.945104 4.383110 10.308138 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571964 2.419622 3.596779 10.385323 1.549793 13 C 4.631442 3.311421 4.125874 11.733496 1.531781 14 C 3.005307 5.365021 6.865250 10.069496 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501120 4.152310 4.297954 12.858977 2.570162 17 C 5.440811 3.592124 4.418187 12.085074 2.544934 18 C 1.375826 5.982592 7.793715 6.859202 4.382408 19 C 6.832235 5.042155 4.744897 14.146690 3.860733 20 C 6.783160 4.579374 4.853459 13.434366 3.840038 21 C 6.065501 2.199277 1.324123 12.360949 3.507296 22 C 2.314959 6.420922 7.943113 7.768012 4.753076 23 C 7.360827 5.196048 4.986849 14.384303 4.326838 24 C 2.448988 6.709370 8.678393 5.391739 5.484818 25 C 6.430952 1.323532 1.353616 11.833092 4.039381 26 C 3.734771 7.909875 9.799260 4.832232 6.781738 27 C 2.828018 6.495850 8.632021 4.832472 5.530518 28 C 4.870192 8.771883 10.743093 3.509821 7.876741 29 C 4.212127 7.515988 9.685857 3.509862 6.824103 30 C 5.063493 8.598336 10.693794 2.592089 7.897766 31 C 6.457886 9.732993 11.845819 1.163537 9.214001 32 H 3.327940 4.925403 5.933578 10.930003 2.141519 33 H 2.999399 2.717556 4.209043 9.418627 2.165581 34 H 4.022865 3.298845 3.917526 11.048540 2.202771 35 H 2.764393 5.292332 7.051435 9.268784 2.819096 36 H 4.039516 5.460200 6.747552 11.021589 2.763155 37 H 3.252140 6.374535 7.830173 10.137779 3.497060 38 H 3.752382 1.945245 4.033687 9.615344 1.929747 39 H 5.199070 3.496011 4.751683 11.357904 2.709196 40 H 7.576656 5.867248 5.274375 15.005368 4.724257 41 H 7.518835 5.168707 5.456828 13.820767 4.711593 42 H 6.403142 3.227062 2.154185 12.973320 3.908270 43 H 3.358842 7.255802 8.682585 7.738164 5.766175 44 H 7.142384 2.102567 2.149676 12.020195 4.873406 45 H 4.093867 8.330781 10.071772 5.636195 7.082072 46 H 2.452314 5.728211 7.917426 5.653417 4.738580 47 H 5.836969 9.733181 11.646036 3.491064 8.862115 48 H 4.845922 7.644695 9.863863 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486802 17 C 3.560903 3.635333 1.395886 3.611310 4.890578 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740727 4.792096 2.440267 4.674964 6.151930 21 C 4.803780 2.523864 3.402086 5.991578 5.401065 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527731 6.982609 5.318039 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153968 6.680272 8.288282 6.583083 4.722116 27 C 5.200666 5.763208 6.971317 5.365778 4.115781 28 C 7.344226 7.807082 9.382639 7.655737 5.970267 29 C 6.562277 7.035367 8.236757 6.632478 5.501298 30 C 7.522331 7.964589 9.362872 7.679868 6.298507 31 C 8.895493 9.287317 10.656645 8.982943 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861017 4.219345 3.076980 35 H 2.163972 4.187697 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703085 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614705 4.907394 40 H 5.161762 5.049966 3.426967 5.636359 6.479505 41 H 5.623913 5.704603 3.426535 5.379796 7.007020 42 H 4.969451 2.862398 3.711558 6.238414 5.568326 43 H 4.949659 5.364124 7.153277 5.830693 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339650 6.867103 8.570008 6.883397 4.849153 46 H 4.546969 5.148484 6.111428 4.615961 3.709013 47 H 8.285557 8.718974 10.374759 8.627711 6.868254 48 H 7.027570 7.463009 8.476431 6.967882 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439895 4.090433 6.840392 4.147338 4.709935 22 C 6.648541 7.243176 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232387 9.085561 25 C 4.602946 4.080657 7.279561 5.198225 4.728677 26 C 9.106648 9.076558 2.508199 10.473416 10.449420 27 C 8.053488 7.460820 2.478564 9.350563 8.835530 28 C 10.293003 10.057128 3.777475 11.649525 11.440030 29 C 9.369783 8.619518 3.758545 10.646593 9.979893 30 C 10.414186 9.856197 4.267154 11.731559 11.230807 31 C 11.753776 11.065043 5.695680 13.054214 12.426722 32 H 2.755100 3.857032 4.315346 3.989170 4.830322 33 H 4.123340 4.468694 3.612840 5.446799 5.718615 34 H 2.909148 4.161198 4.713760 4.189094 5.155991 35 H 4.550844 3.809548 4.075210 5.572533 4.968500 36 H 3.362120 2.986569 5.339830 4.148941 3.837233 37 H 4.552747 4.616872 4.323532 5.521844 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348079 4.591104 7.109975 3.980722 5.090014 43 H 7.567349 8.279026 2.219691 8.921955 9.548457 44 H 5.483712 4.605624 7.994931 5.958430 5.140003 45 H 9.245806 9.484219 2.740926 10.618045 10.833726 46 H 7.274659 6.488059 2.666037 8.525531 7.850906 47 H 11.234358 11.094293 4.655296 12.600709 12.476572 48 H 9.697082 8.688947 4.628185 10.915313 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711899 8.835110 0.000000 24 C 7.860299 2.536344 9.745382 0.000000 25 C 2.089828 7.649759 5.229730 8.000325 0.000000 26 C 8.956477 3.029917 11.059128 1.403617 9.169630 27 C 7.983301 3.768199 9.669929 1.403621 7.768644 28 C 10.003527 4.411548 12.148268 2.425143 10.004857 29 C 9.139174 4.951282 10.892459 2.426007 8.733135 30 C 10.088727 5.212541 12.075890 2.799651 9.808998 31 C 11.324080 6.617391 13.335236 4.228203 10.894870 32 H 4.797871 4.233764 4.857156 5.688929 5.924621 33 H 3.247276 3.775300 6.101355 4.631381 3.889952 34 H 2.645770 4.497634 5.139723 5.981852 4.132603 35 H 6.304829 4.871553 5.719316 4.864150 6.452139 36 H 5.961845 5.803182 4.322924 6.375287 6.415504 37 H 6.876196 4.697751 5.948899 5.370393 7.496886 38 H 3.671093 5.579701 5.075966 5.536582 3.129198 39 H 4.554380 7.206551 3.375023 7.310001 4.103267 40 H 4.637732 8.530779 2.164090 9.965470 5.932840 41 H 5.519941 9.390087 2.146725 9.746126 5.204041 42 H 1.080769 6.922605 4.803424 8.247880 3.149725 43 H 7.584456 1.081201 9.808003 2.945851 8.443431 44 H 3.135173 8.478637 5.778313 8.578901 1.081216 45 H 9.135442 2.738617 11.322612 2.164558 9.573083 46 H 7.325272 4.029015 8.748693 2.148149 7.001404 47 H 10.886384 5.076620 13.148527 3.409852 10.947177 48 H 9.441505 5.892845 11.027412 3.411071 8.806631 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731903 4.911286 6.825838 6.150544 7.008387 34 H 7.024882 6.428256 8.244716 7.741130 8.563298 35 H 6.187815 4.660836 7.125688 5.841473 6.979793 36 H 7.661146 6.340363 8.715524 7.574399 8.680372 37 H 6.510387 5.573783 7.606912 6.818048 7.743771 38 H 6.874906 5.163936 7.722064 6.239963 7.448555 39 H 8.704087 6.881619 9.575457 7.946371 9.241527 40 H 11.150003 10.190679 12.375510 11.514753 12.545683 41 H 11.133079 9.363959 12.047913 10.426415 11.729344 42 H 9.279403 8.531262 10.408382 9.745078 10.622650 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750881 8.196865 10.477822 9.042867 10.155998 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323263 3.300969 0.000000 34 H 9.926248 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501189 4.743112 4.520029 1.775663 37 H 9.049631 2.483864 4.905995 4.855765 1.774300 38 H 8.613749 4.033237 2.566725 3.473949 3.486975 39 H 10.381276 4.310388 4.507694 4.621275 3.491042 40 H 13.895331 4.521075 6.125988 4.662504 6.452584 41 H 12.859456 5.808583 6.569947 6.159438 5.525959 42 H 11.905823 4.726941 3.641032 2.544232 6.711966 43 H 6.626645 5.172323 4.590770 5.263123 5.934272 44 H 11.147548 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842647 5.943532 7.047771 6.647655 46 H 4.597639 5.563058 4.413131 5.916016 3.817505 47 H 2.673705 8.957233 7.720732 9.090643 8.141806 48 H 2.673388 8.041607 6.637221 8.267297 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821910 0.000000 39 H 3.133985 4.672335 2.394604 0.000000 40 H 4.961067 6.180683 6.006824 4.954207 0.000000 41 H 4.505256 6.274437 4.731558 2.501089 4.303193 42 H 6.195808 7.016113 4.496698 5.224839 4.234379 43 H 6.849192 5.674893 6.556677 8.261250 9.376086 44 H 7.091689 8.242649 3.647941 4.459925 6.724314 45 H 7.970153 6.712357 7.409595 9.223247 11.207160 46 H 5.513699 4.974401 4.243015 5.854092 9.416322 47 H 9.700430 8.515540 8.757590 10.637847 13.290390 48 H 7.821899 7.237615 6.324900 7.910476 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587225 0.000000 44 H 5.409187 4.166874 9.274830 0.000000 45 H 11.589707 9.337876 2.281228 10.236699 0.000000 46 H 8.334680 7.935859 4.777593 7.401107 4.298879 47 H 13.105068 11.246652 4.716160 11.429302 2.459447 48 H 10.351902 10.136494 6.332085 8.996043 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699479422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156894153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-22122.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001273 -0.000001684 -0.000001384 2 9 0.000000859 -0.000001212 0.000001086 3 9 -0.000000652 0.000000885 0.000002691 4 8 -0.000000517 0.000000789 0.000000614 5 7 0.000000406 -0.000000455 0.000002388 6 7 0.000000076 -0.000000226 -0.000001429 7 7 -0.000000167 0.000000246 0.000002681 8 7 0.000000232 -0.000000503 0.000004148 9 7 -0.000000760 0.000001243 -0.000003427 10 6 -0.000000064 0.000000049 0.000000596 11 6 0.000000174 -0.000000279 -0.000000622 12 6 0.000000455 -0.000000796 0.000001210 13 6 -0.000000186 0.000000254 0.000001165 14 6 -0.000000389 0.000000619 -0.000001260 15 6 0.000000451 -0.000000579 -0.000001169 16 6 0.000000217 -0.000000361 0.000001258 17 6 -0.000000831 0.000001122 0.000001481 18 6 0.000000568 -0.000000644 -0.000001816 19 6 0.000000071 -0.000000180 0.000001840 20 6 -0.000000984 0.000001337 0.000002020 21 6 0.000000516 -0.000000941 0.000003128 22 6 0.000001134 -0.000001628 -0.000001906 23 6 -0.000000539 0.000000673 0.000002211 24 6 0.000000242 -0.000000316 -0.000002212 25 6 -0.000000137 0.000000153 0.000003633 26 6 0.000000616 -0.000000711 -0.000002773 27 6 -0.000000343 0.000000541 -0.000001967 28 6 0.000000355 -0.000000308 -0.000003304 29 6 -0.000000493 0.000000970 -0.000002142 30 6 -0.000000208 0.000000528 -0.000002859 31 6 -0.000000900 0.000000801 -0.000002997 32 1 0.000000547 -0.000000755 -0.000000571 33 1 0.000000551 -0.000000800 0.000000847 34 1 0.000000975 -0.000001339 0.000001128 35 1 -0.000000750 0.000001071 -0.000001322 36 1 -0.000000584 0.000000830 -0.000000887 37 1 -0.000000211 0.000000358 -0.000002085 38 1 -0.000000602 0.000000812 0.000001286 39 1 -0.000001183 0.000001608 0.000001336 40 1 0.000000463 -0.000000686 0.000002000 41 1 -0.000001465 0.000002005 0.000002282 42 1 0.000001043 -0.000001517 0.000003096 43 1 0.000001548 -0.000002118 -0.000002210 44 1 -0.000000597 0.000000730 0.000004239 45 1 0.000001064 -0.000001417 -0.000003033 46 1 -0.000000663 0.000000940 -0.000001442 47 1 0.000000551 -0.000000736 -0.000003580 48 1 -0.000001163 0.000001630 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000032 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= -9.19D-11 DEPred=-3.02D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.04944329D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 -0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 -0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 -0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07532 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 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0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.614156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632784 2.627174 2 9 0 -3.562663 -1.018517 1.751298 3 9 0 -6.953583 -0.906305 -1.481011 4 8 0 -0.769907 0.275817 -1.203402 5 7 0 -2.139056 1.986197 0.764152 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855464 2.696751 -0.349155 8 7 0 -3.726683 3.486142 0.631590 9 7 0 8.613814 0.927529 -1.746050 10 6 0 -1.497874 -0.216068 -0.101648 11 6 0 -0.873038 -1.582423 0.305176 12 6 0 -1.382073 0.793757 1.068267 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536132 -0.888746 15 6 0 0.489376 -1.405796 0.914327 16 6 0 -3.934346 -0.803644 0.467645 17 6 0 -3.417766 -0.208004 -1.772169 18 6 0 2.655994 -0.964093 1.077920 19 6 0 -5.274481 -0.974185 0.158666 20 6 0 -4.752306 -0.367951 -2.134257 21 6 0 -3.261222 2.458864 1.325382 22 6 0 2.411949 -1.233480 2.402318 23 6 0 -5.660314 -0.748651 -1.156154 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836354 3.584687 -0.383240 26 6 0 5.139643 -0.644936 1.221769 27 6 0 3.983058 -0.109432 -0.833031 28 6 0 6.342573 -0.258784 0.652484 29 6 0 5.180602 0.277879 -1.414171 30 6 0 6.368008 0.206158 -0.671385 31 6 0 7.605754 0.603562 -1.263684 32 1 0 -1.530974 -2.008814 1.069281 33 1 0 -0.331599 1.063821 1.198899 34 1 0 -1.765745 0.383475 2.000969 35 1 0 -0.133826 -2.135137 -1.652079 36 1 0 -1.794013 -2.674789 -1.327221 37 1 0 -0.424406 -3.511139 -0.570266 38 1 0 -0.985535 1.225449 -1.277854 39 1 0 -2.686367 0.083522 -2.517736 40 1 0 -5.988707 -1.269888 0.918395 41 1 0 -5.088730 -0.202483 -3.152005 42 1 0 -3.687354 2.035979 2.224071 43 1 0 3.095248 -1.209113 3.239876 44 1 0 -2.900795 4.328134 -1.165648 45 1 0 5.137251 -1.017205 2.241204 46 1 0 3.057630 -0.056173 -1.396372 47 1 0 7.264181 -0.319459 1.222289 48 1 0 5.204285 0.637557 -2.437904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545595 4.266737 6.301772 0.000000 5 N 4.998329 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332762 8.687276 3.058258 4.821104 7 N 5.869743 4.596700 6.344598 2.787310 1.350838 8 N 7.094571 4.644631 5.845473 4.734544 2.188142 9 N 9.345223 12.817376 15.677278 9.421964 11.092615 10 C 3.815761 2.888025 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593719 2.916478 6.358518 2.409044 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391084 2.829683 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255245 9.944618 4.298675 5.638720 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884010 3.516312 5.730073 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040179 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603970 25 C 7.016542 5.125745 6.190773 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753175 27 C 4.966852 8.027646 10.984762 4.782914 6.665053 28 C 6.077124 9.994913 13.481797 7.370040 8.774419 29 C 6.285557 9.388585 12.192014 5.954241 7.825652 30 C 6.759504 10.295021 13.392455 7.158053 8.809054 31 C 8.184049 11.681386 14.639030 8.382287 10.049135 32 H 2.797427 2.360846 6.092964 3.311170 4.052527 33 H 3.241503 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292779 6.379763 3.357273 2.058591 35 H 4.400756 4.958502 6.931694 2.533497 5.181169 36 H 4.822406 3.917734 5.456404 3.125732 5.120322 37 H 3.893471 4.631575 7.088355 3.855031 5.911125 38 H 5.145113 4.566480 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832820 40 H 6.972949 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369095 42 H 5.780828 3.093381 5.749166 4.832932 2.128630 43 H 2.449391 6.824953 11.106641 6.073480 6.613407 44 H 7.958216 6.126445 6.627510 4.578578 3.128744 45 H 4.435290 8.713697 12.651302 6.959291 8.009166 46 H 4.893373 7.393390 10.047600 3.846751 5.987043 47 H 6.780743 10.862278 14.484372 8.413376 9.692616 48 H 7.109462 9.856540 12.292799 6.111122 8.123832 6 7 8 9 10 6 N 0.000000 7 N 5.117102 0.000000 8 N 6.985266 2.255318 0.000000 9 N 7.602976 10.709213 12.825269 0.000000 10 C 3.191232 2.945106 4.383102 10.308158 0.000000 11 C 2.483687 4.438991 5.825820 10.025355 1.556551 12 C 3.571990 2.419622 3.596779 10.385376 1.549793 13 C 4.631447 3.311422 4.125858 11.733508 1.531781 14 C 3.005297 5.365023 6.865237 10.069472 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501127 4.152310 4.297937 12.858994 2.570162 17 C 5.440810 3.592125 4.418167 12.085075 2.544934 18 C 1.375826 5.982606 7.793739 6.859203 4.382413 19 C 6.832240 5.042156 4.744876 14.146702 3.860733 20 C 6.783158 4.579376 4.853436 13.434363 3.840038 21 C 6.065528 2.199277 1.324123 12.361034 3.507288 22 C 2.314959 6.420913 7.943117 7.768014 4.753071 23 C 7.360828 5.196049 4.986825 14.384306 4.326838 24 C 2.448988 6.709402 8.678437 5.391740 5.484829 25 C 6.430975 1.323532 1.353617 11.833177 4.039376 26 C 3.734774 7.909879 9.799278 4.832232 6.781740 27 C 2.828014 6.495932 8.632113 4.832472 5.530544 28 C 4.870194 8.771902 10.743129 3.509820 7.876748 29 C 4.212124 7.516077 9.685959 3.509862 6.824130 30 C 5.063493 8.598394 10.693868 2.592089 7.897783 31 C 6.457885 9.733059 11.845904 1.163537 9.214020 32 H 3.327939 4.925403 5.933569 10.930001 2.141519 33 H 2.999433 2.717553 4.209046 9.418690 2.165580 34 H 4.022890 3.298845 3.917527 11.048592 2.202772 35 H 2.764386 5.292333 7.051421 9.268762 2.819094 36 H 4.039510 5.460205 6.747535 11.021569 2.763157 37 H 3.252120 6.374537 7.830162 10.137734 3.497060 38 H 3.752392 1.945247 4.033683 9.615376 1.929747 39 H 5.199067 3.496013 4.751666 11.357901 2.709197 40 H 7.576663 5.867248 5.274355 15.005383 4.724256 41 H 7.518830 5.168708 5.456805 13.820757 4.711593 42 H 6.403169 3.227062 2.154185 12.973405 3.908261 43 H 3.358842 7.255788 8.682587 7.738169 5.766168 44 H 7.142406 2.102567 2.149676 12.020282 4.873403 45 H 4.093874 8.330755 10.071758 5.636193 7.082066 46 H 2.452306 5.728328 7.917546 5.653417 4.738618 47 H 5.836972 9.733184 11.646055 3.491063 8.862117 48 H 4.845918 7.644815 9.863996 3.491079 7.148825 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070266 1.395395 3.827703 4.486806 17 C 3.560903 3.635333 1.395886 3.611303 4.890576 18 C 3.665179 4.404102 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829182 20 C 4.740727 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402071 5.991566 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522072 24 C 4.924541 5.527762 6.982615 5.318028 3.578032 25 C 5.570238 3.465703 4.006481 6.469738 6.135885 26 C 6.153971 6.680283 8.288284 6.583088 4.722119 27 C 5.200662 5.763273 6.971333 5.365743 4.115779 28 C 7.344228 7.807104 9.382643 7.655734 5.970269 29 C 6.562274 7.035434 8.236773 6.632443 5.501296 30 C 7.522330 7.964636 9.362882 7.679848 6.298507 31 C 8.895491 9.287368 10.656656 8.982921 7.708701 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076988 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703085 3.786091 3.728870 39 H 3.745980 3.881370 2.131164 3.614702 4.907389 40 H 5.161761 5.049967 3.426967 5.636348 6.479510 41 H 5.623912 5.704603 3.426535 5.379788 7.007017 42 H 4.969443 2.862397 3.711541 6.238399 5.568331 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419486 4.448450 4.798538 7.183222 6.978360 45 H 6.339657 6.867092 8.570005 6.883419 4.849159 46 H 4.546961 5.148572 6.111450 4.615906 3.709008 47 H 8.285560 8.718984 10.374760 8.627717 6.868256 48 H 7.027564 7.463092 8.476452 6.967834 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439878 4.090418 6.840418 4.147320 4.709917 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880931 7.709734 1.467738 9.232395 9.085559 25 C 4.602938 4.080645 7.279579 5.198215 4.728665 26 C 9.106655 9.076554 2.508200 10.473421 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293012 10.057124 3.777476 11.649532 11.440025 29 C 9.369802 8.619523 3.758545 10.646606 9.979893 30 C 10.414201 9.856198 4.267154 11.731570 11.230805 31 C 11.753792 11.065044 5.695680 13.054225 12.426720 32 H 2.755104 3.857037 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612864 5.446800 5.718614 34 H 2.909152 4.161201 4.713781 4.189099 5.155995 35 H 4.550831 3.809531 4.075209 5.572516 4.968480 36 H 3.362106 2.986567 5.339827 4.148924 3.837226 37 H 4.552743 4.616869 4.323520 5.521839 5.572828 38 H 3.982395 2.866162 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857373 3.404493 1.084607 42 H 3.348058 4.591086 7.110003 3.980698 5.089992 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483704 4.605613 7.994946 5.958421 5.139991 45 H 9.245809 9.484212 2.740928 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525547 7.850909 47 H 11.234364 11.094287 4.655296 12.600714 12.476566 48 H 9.697105 8.688955 4.628184 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711880 8.835112 0.000000 24 C 7.860343 2.536345 9.745384 0.000000 25 C 2.089828 7.649754 5.229719 8.000362 0.000000 26 C 8.956497 3.029916 11.059129 1.403617 9.169639 27 C 7.983388 3.768202 9.669934 1.403621 7.768733 28 C 10.003563 4.411548 12.148268 2.425144 10.004883 29 C 9.139269 4.951286 10.892464 2.426007 8.733234 30 C 10.088797 5.212543 12.075892 2.799651 9.809065 31 C 11.324158 6.617394 13.335238 4.228203 10.894948 32 H 4.797863 4.233765 4.857161 5.688928 5.924616 33 H 3.247280 3.775297 6.101354 4.631421 3.889952 34 H 2.645771 4.497638 5.139728 5.981885 4.132604 35 H 6.304817 4.871559 5.719296 4.864142 6.452130 36 H 5.961829 5.803185 4.322910 6.375279 6.415498 37 H 6.876187 4.697754 5.948893 5.370369 7.496880 38 H 3.671090 5.579685 5.075967 5.536593 3.129196 39 H 4.554367 7.206542 3.375023 7.309996 4.103257 40 H 4.637715 8.530789 2.164090 9.965481 5.932830 41 H 5.519923 9.390082 2.146725 9.746119 5.204028 42 H 1.080769 6.922617 4.803400 8.247927 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778302 8.578937 1.081216 45 H 9.135432 2.738613 11.322612 2.164559 9.573060 46 H 7.325384 4.029020 8.748701 2.148149 7.001524 47 H 10.886405 5.076619 13.148527 3.409852 10.947186 48 H 9.441625 5.892849 11.027418 3.411071 8.806763 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430894 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428552 32 H 6.810326 6.134410 8.076451 7.512772 8.386294 33 H 5.731916 4.911368 6.825865 6.150626 7.008444 34 H 7.024896 6.428316 8.244739 7.741193 8.563344 35 H 6.187824 4.660799 7.125689 5.841437 6.979775 36 H 7.661151 6.340334 8.715524 7.574369 8.680355 37 H 6.510388 5.573724 7.606901 6.817987 7.743734 38 H 6.874900 5.163980 7.722067 6.240009 7.448580 39 H 8.704078 6.881620 9.575449 7.946372 9.241523 40 H 11.150012 10.190694 12.375520 11.514769 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729335 42 H 9.279428 8.531347 10.408422 9.745171 10.622721 43 H 2.927559 4.311157 4.259441 5.312250 5.292628 44 H 9.750888 8.196954 10.477846 9.042969 10.156066 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323324 3.300967 0.000000 34 H 9.926298 2.578024 1.778471 0.000000 35 H 8.219027 3.061663 4.289583 4.727719 0.000000 36 H 9.955262 2.501187 4.743116 4.520026 1.775663 37 H 9.049589 2.483866 4.905998 4.855766 1.774300 38 H 8.613778 4.033237 2.566722 3.473950 3.486974 39 H 10.381273 4.310394 4.507692 4.621278 3.491028 40 H 13.895346 4.521080 6.125989 4.662508 6.452567 41 H 12.859447 5.808590 6.569945 6.159442 5.525939 42 H 11.905903 4.726929 3.641037 2.544233 6.711952 43 H 6.626651 5.172324 4.590763 5.263125 5.934279 44 H 11.147627 6.857712 4.779915 5.184220 7.047453 45 H 4.583081 6.842654 5.943517 7.047763 6.647681 46 H 4.597639 5.563051 4.413241 5.916094 3.817442 47 H 2.673705 8.957236 7.720744 9.090656 8.141817 48 H 2.673388 8.041600 6.637322 8.267374 6.066364 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133992 4.672333 2.394605 0.000000 40 H 4.961048 6.180677 6.006825 4.954207 0.000000 41 H 4.505251 6.274432 4.731558 2.501089 4.303193 42 H 6.195785 7.016100 4.496694 5.224824 4.234356 43 H 6.849195 5.674899 6.556658 8.261239 9.376098 44 H 7.091685 8.242644 3.647939 4.459915 6.724305 45 H 7.970173 6.712384 7.409572 9.223237 11.207167 46 H 5.513654 4.974316 4.243087 5.854099 9.416340 47 H 9.700436 8.515541 8.757583 10.637837 13.290399 48 H 7.821856 7.237535 6.324966 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989721 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409174 4.166875 9.274819 0.000000 45 H 11.589700 9.337873 2.281216 10.236672 0.000000 46 H 8.334676 7.935963 4.777602 7.401230 4.298879 47 H 13.105057 11.246678 4.716158 11.429308 2.459445 48 H 10.351896 10.136608 6.332094 8.996182 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695582286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152996446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001198 -0.000001796 -0.000001539 2 9 0.000000776 -0.000001182 0.000000885 3 9 -0.000000730 0.000000867 0.000002694 4 8 -0.000000639 0.000000744 0.000000459 5 7 0.000000411 -0.000000720 0.000002291 6 7 0.000000292 -0.000000095 -0.000001386 7 7 -0.000000184 0.000000085 0.000002631 8 7 0.000000325 -0.000000373 0.000003826 9 7 -0.000000801 0.000001247 -0.000003420 10 6 0.000000043 -0.000000053 0.000000702 11 6 0.000000136 -0.000000059 -0.000000540 12 6 0.000000500 -0.000000617 0.000001142 13 6 -0.000000210 0.000000313 0.000001012 14 6 -0.000000369 0.000000424 -0.000001322 15 6 0.000000438 -0.000000637 -0.000000922 16 6 0.000000246 -0.000000425 0.000001618 17 6 -0.000000835 0.000001106 0.000001499 18 6 0.000000355 -0.000000800 -0.000001885 19 6 0.000000194 -0.000000174 0.000001948 20 6 -0.000001021 0.000001322 0.000002016 21 6 0.000000749 -0.000000881 0.000003171 22 6 0.000001236 -0.000001511 -0.000001907 23 6 -0.000000468 0.000000751 0.000002051 24 6 0.000000288 -0.000000300 -0.000002164 25 6 -0.000000448 0.000000284 0.000004031 26 6 0.000000699 -0.000000772 -0.000002817 27 6 -0.000000400 0.000000657 -0.000002034 28 6 0.000000248 -0.000000454 -0.000002974 29 6 -0.000000718 0.000000960 -0.000002189 30 6 -0.000000281 0.000000526 -0.000002904 31 6 -0.000000614 0.000000909 -0.000003115 32 1 0.000000555 -0.000000738 -0.000000593 33 1 0.000000554 -0.000000778 0.000000905 34 1 0.000000899 -0.000001385 0.000001084 35 1 -0.000000728 0.000001093 -0.000001317 36 1 -0.000000584 0.000000838 -0.000000888 37 1 -0.000000223 0.000000369 -0.000002079 38 1 -0.000000604 0.000000834 0.000001318 39 1 -0.000001124 0.000001615 0.000001364 40 1 0.000000436 -0.000000688 0.000002012 41 1 -0.000001473 0.000001998 0.000002276 42 1 0.000000987 -0.000001494 0.000003129 43 1 0.000001568 -0.000002092 -0.000002237 44 1 -0.000000547 0.000000671 0.000004244 45 1 0.000001050 -0.000001453 -0.000003041 46 1 -0.000000620 0.000000945 -0.000001428 47 1 0.000000589 -0.000000750 -0.000003589 48 1 -0.000001152 0.000001671 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000047 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= 1.21D-10 DEPred=-1.61D-11 R=-7.47D+00 Trust test=-7.47D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.08023635D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 -0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 0.00000 0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 -0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 -0.00000 -0.00000 1.90681 A20 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88251 0.00000 0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 0.00000 0.00000 2.03462 A30 1.92333 -0.00000 0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 0.00000 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2.25275 -0.00000 0.00000 -0.00000 -0.00000 2.25275 A60 2.06872 -0.00000 0.00000 -0.00000 -0.00000 2.06872 A61 2.08502 0.00000 0.00000 0.00000 0.00000 2.08502 A62 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A63 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12451 A64 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A68 2.15721 0.00000 0.00000 0.00000 0.00000 2.15721 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09972 -0.00000 0.00000 -0.00000 -0.00000 2.09972 A71 2.07532 0.00000 0.00000 0.00000 0.00000 2.07533 A72 2.10860 -0.00000 0.00000 -0.00000 -0.00000 2.10860 A73 2.07376 0.00000 0.00000 0.00000 0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 -0.00000 0.00000 -0.00000 -0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 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3.13914 D30 -0.93668 0.00000 0.00000 0.00001 0.00001 -0.93667 D31 1.22114 0.00000 0.00000 0.00001 0.00001 1.22115 D32 -3.01194 0.00000 0.00000 0.00001 0.00001 -3.01193 D33 -3.00734 0.00000 0.00000 0.00001 0.00001 -3.00733 D34 -0.84952 0.00000 0.00000 0.00001 0.00001 -0.84951 D35 1.20058 0.00000 0.00000 0.00001 0.00001 1.20059 D36 1.16878 0.00000 0.00000 0.00001 0.00001 1.16879 D37 -2.95659 -0.00000 0.00000 0.00001 0.00001 -2.95658 D38 -0.90649 0.00000 0.00000 0.00001 0.00001 -0.90648 D39 1.23626 -0.00000 0.00000 -0.00000 -0.00000 1.23625 D40 -0.84484 -0.00000 0.00000 -0.00001 -0.00001 -0.84485 D41 -2.95512 -0.00000 0.00000 -0.00001 -0.00001 -2.95513 D42 -2.98973 -0.00000 0.00000 -0.00000 -0.00000 -2.98973 D43 1.21236 -0.00000 0.00000 -0.00000 -0.00000 1.21236 D44 -0.89792 -0.00000 0.00000 -0.00000 -0.00000 -0.89792 D45 -0.88610 0.00000 0.00000 -0.00000 -0.00000 -0.88610 D46 -2.96720 0.00000 0.00000 -0.00000 -0.00000 -2.96721 D47 1.20571 0.00000 0.00000 -0.00000 -0.00000 1.20570 D48 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0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 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 0.000055 0.000004 NO Predicted change in Energy=-2.526023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632841 2.627167 2 9 0 -3.562653 -1.018488 1.751315 3 9 0 -6.953603 -0.906285 -1.480963 4 8 0 -0.769912 0.275771 -1.203435 5 7 0 -2.139018 1.986197 0.764109 6 7 0 1.556384 -1.068335 0.257608 7 7 0 -1.855432 2.696728 -0.349214 8 7 0 -3.726614 3.486176 0.631556 9 7 0 8.613784 0.927632 -1.746008 10 6 0 -1.497872 -0.216090 -0.101664 11 6 0 -0.873047 -1.582444 0.305175 12 6 0 -1.382049 0.793751 1.068234 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802270 -2.536168 -0.888736 15 6 0 0.489369 -1.405822 0.914326 16 6 0 -3.934345 -0.803629 0.467663 17 6 0 -3.417781 -0.208032 -1.772166 18 6 0 2.655985 -0.964116 1.077920 19 6 0 -5.274485 -0.974159 0.158699 20 6 0 -4.752325 -0.367968 -2.134239 21 6 0 -3.261161 2.458899 1.325356 22 6 0 2.411946 -1.233527 2.402314 23 6 0 -5.660328 -0.748641 -1.156121 24 6 0 3.943134 -0.572107 0.491548 25 6 0 -2.836303 3.584685 -0.383293 26 6 0 5.139639 -0.644995 1.221756 27 6 0 3.983033 -0.109352 -0.832997 28 6 0 6.342565 -0.258816 0.652480 29 6 0 5.180572 0.277985 -1.414128 30 6 0 6.367987 0.206209 -0.671360 31 6 0 7.605728 0.603642 -1.263649 32 1 0 -1.530986 -2.008821 1.069285 33 1 0 -0.331571 1.063804 1.198855 34 1 0 -1.765719 0.383487 2.000945 35 1 0 -0.133833 -2.135189 -1.652071 36 1 0 -1.794028 -2.674819 -1.327213 37 1 0 -0.424433 -3.511176 -0.570243 38 1 0 -0.985530 1.225405 -1.277897 39 1 0 -2.686384 0.083475 -2.517744 40 1 0 -5.988707 -1.269841 0.918439 41 1 0 -5.088757 -0.202513 -3.151987 42 1 0 -3.687285 2.036038 2.224060 43 1 0 3.095248 -1.209169 3.239870 44 1 0 -2.900743 4.328120 -1.165712 45 1 0 5.137255 -1.017331 2.241166 46 1 0 3.057598 -0.056051 -1.396323 47 1 0 7.264180 -0.319535 1.222269 48 1 0 5.204245 0.637728 -2.437838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545623 4.266738 6.301770 0.000000 5 N 4.998360 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332747 8.687276 3.058255 4.821070 7 N 5.869779 4.596700 6.344595 2.787307 1.350838 8 N 7.094599 4.644646 5.845503 4.734551 2.188142 9 N 9.345220 12.817342 15.677277 9.421946 11.092520 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593749 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110102 6.391099 2.829679 4.997057 15 C 1.749178 4.155654 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330797 17 C 6.233277 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255228 9.944617 4.298683 5.638695 19 C 6.554758 2.338538 2.347879 4.869179 4.354467 20 C 7.394411 4.115340 2.358427 4.140097 4.557619 21 C 5.884036 3.516327 5.730096 4.167391 1.340764 22 C 1.712524 6.013806 10.143984 5.040201 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623851 11.078869 5.079830 6.603922 25 C 7.016576 5.125752 6.190787 3.986416 2.087559 26 C 4.702747 8.726386 12.394331 6.453848 7.753158 27 C 4.966850 8.027613 10.984760 4.782890 6.664952 28 C 6.077122 9.994892 13.481797 7.370043 8.774383 29 C 6.285554 9.388549 12.192012 5.954214 7.825542 30 C 6.759501 10.294991 13.392455 7.158041 8.808977 31 C 8.184046 11.681354 14.639030 8.382271 10.049047 32 H 2.797423 2.360846 6.092957 3.311170 4.052531 33 H 3.241541 3.883432 7.410397 2.565958 2.075255 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958514 6.931720 2.533495 5.181169 36 H 4.822395 3.917755 5.456424 3.125719 5.120324 37 H 3.893443 4.631581 7.088365 3.855030 5.911126 38 H 5.145145 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495223 4.501521 2.331791 3.832822 40 H 6.972940 2.577324 2.611575 5.841839 5.044374 41 H 8.347117 5.199729 2.601012 4.762145 5.369099 42 H 5.780848 3.093405 5.749199 4.832942 2.128631 43 H 2.449393 6.824939 11.106637 6.073506 6.613418 44 H 7.958251 6.126450 6.627522 4.578580 3.128744 45 H 4.435289 8.713687 12.651301 6.959311 8.009184 46 H 4.893371 7.393350 10.047597 3.846706 5.986908 47 H 6.780742 10.862262 14.484373 8.413386 9.692598 48 H 7.109459 9.856498 12.292797 6.111082 8.123692 6 7 8 9 10 6 N 0.000000 7 N 5.117072 0.000000 8 N 6.985233 2.255318 0.000000 9 N 7.602977 10.709119 12.825146 0.000000 10 C 3.191219 2.945104 4.383112 10.308131 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571956 2.419622 3.596780 10.385305 1.549793 13 C 4.631441 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069503 2.546784 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152308 4.297957 12.858972 2.570163 17 C 5.440811 3.592123 4.418193 12.085072 2.544934 18 C 1.375826 5.982589 7.793710 6.859202 4.382407 19 C 6.832234 5.042153 4.744901 14.146686 3.860733 20 C 6.783160 4.579374 4.853466 13.434366 3.840038 21 C 6.065494 2.199277 1.324123 12.360922 3.507298 22 C 2.314959 6.420929 7.943116 7.768010 4.753079 23 C 7.360827 5.196046 4.986854 14.384301 4.326838 24 C 2.448989 6.709362 8.678381 5.391739 5.484815 25 C 6.430945 1.323532 1.353616 11.833065 4.039382 26 C 3.734770 7.909872 9.799252 4.832232 6.781736 27 C 2.828019 6.495830 8.631998 4.832472 5.530512 28 C 4.870192 8.771875 10.743080 3.509821 7.876739 29 C 4.212127 7.515964 9.685829 3.509862 6.824096 30 C 5.063493 8.598319 10.693771 2.592089 7.897761 31 C 6.457886 9.732972 11.845791 1.163537 9.213995 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999390 2.717556 4.209042 9.418606 2.165581 34 H 4.022858 3.298845 3.917526 11.048522 2.202771 35 H 2.764396 5.292330 7.051437 9.268792 2.819096 36 H 4.039519 5.460199 6.747557 11.021597 2.763156 37 H 3.252144 6.374534 7.830176 10.137791 3.497060 38 H 3.752379 1.945243 4.033688 9.615333 1.929747 39 H 5.199070 3.496011 4.751689 11.357903 2.709196 40 H 7.576656 5.867246 5.274378 15.005363 4.724257 41 H 7.518836 5.168706 5.456836 13.820768 4.711593 42 H 6.403135 3.227062 2.154185 12.973292 3.908274 43 H 3.358842 7.255810 8.682590 7.738161 5.766178 44 H 7.142377 2.102566 2.149676 12.020166 4.873406 45 H 4.093866 8.330785 10.071772 5.636195 7.082073 46 H 2.452316 5.728184 7.917398 5.653416 4.738572 47 H 5.836969 9.733176 11.646026 3.491064 8.862113 48 H 4.845923 7.644664 9.863828 3.491078 7.148783 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560903 3.635333 1.395886 3.611311 4.890579 18 C 3.665178 4.404079 5.861206 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402090 5.991581 5.401064 22 C 3.912916 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183384 6.522071 24 C 4.924542 5.527722 6.982607 5.318042 3.578032 25 C 5.570242 3.465703 4.006491 6.469745 6.135884 26 C 6.153967 6.680267 8.288282 6.583083 4.722116 27 C 5.200667 5.763192 6.971314 5.365786 4.115781 28 C 7.344226 7.807074 9.382638 7.655739 5.970267 29 C 6.562279 7.035349 8.236753 6.632488 5.501299 30 C 7.522331 7.964575 9.362869 7.679874 6.298507 31 C 8.895493 9.287300 10.656641 8.982950 7.708702 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745978 3.881369 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636364 6.479505 41 H 5.623913 5.704603 3.426535 5.379798 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339648 6.867103 8.570008 6.883394 4.849152 46 H 4.546970 5.148463 6.111423 4.615973 3.709014 47 H 8.285557 8.718968 10.374758 8.627712 6.868253 48 H 7.027572 7.462986 8.476426 6.967895 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090439 6.840386 4.147342 4.709941 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602947 4.080660 7.279558 5.198225 4.728680 26 C 9.106646 9.076559 2.508199 10.473414 10.449421 27 C 8.053484 7.460819 2.478564 9.350560 8.835530 28 C 10.293001 10.057128 3.777475 11.649523 11.440031 29 C 9.369778 8.619517 3.758545 10.646589 9.979893 30 C 10.414182 9.856197 4.267153 11.731556 11.230807 31 C 11.753771 11.065041 5.695679 13.054210 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612834 5.446799 5.718615 34 H 2.909147 4.161198 4.713754 4.189094 5.155991 35 H 4.550847 3.809550 4.075211 5.572537 4.968503 36 H 3.362126 2.986569 5.339831 4.148946 3.837235 37 H 4.552751 4.616872 4.323532 5.521848 5.572835 38 H 3.982395 2.866162 4.858447 5.029614 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591111 7.109968 3.980730 5.090022 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483712 4.605626 7.994928 5.958430 5.140005 45 H 9.245805 9.484220 2.740925 10.618044 10.833727 46 H 7.274654 6.488057 2.666037 8.525528 7.850905 47 H 11.234355 11.094294 4.655296 12.600707 12.476573 48 H 9.697076 8.688945 4.628185 10.915309 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711904 8.835110 0.000000 24 C 7.860287 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229732 8.000315 0.000000 26 C 8.956469 3.029917 11.059128 1.403617 9.169625 27 C 7.983279 3.768199 9.669928 1.403621 7.768622 28 C 10.003514 4.411547 12.148267 2.425143 10.004846 29 C 9.139148 4.951281 10.892458 2.426007 8.733108 30 C 10.088706 5.212540 12.075889 2.799650 9.808978 31 C 11.324054 6.617390 13.335234 4.228202 10.894846 32 H 4.797875 4.233763 4.857155 5.688929 5.924622 33 H 3.247275 3.775304 6.101355 4.631370 3.889951 34 H 2.645771 4.497635 5.139723 5.981843 4.132603 35 H 6.304831 4.871552 5.719320 4.864153 6.452139 36 H 5.961851 5.803181 4.322928 6.375290 6.415506 37 H 6.876199 4.697746 5.948903 5.370397 7.496887 38 H 3.671094 5.579708 5.075965 5.536580 3.129198 39 H 4.554385 7.206554 3.375023 7.310002 4.103271 40 H 4.637735 8.530778 2.164090 9.965467 5.932839 41 H 5.519947 9.390090 2.146725 9.746127 5.204045 42 H 1.080769 6.922604 4.803432 8.247868 3.149724 43 H 7.584460 1.081201 9.808003 2.945850 8.443438 44 H 3.135173 8.478643 5.778314 8.578892 1.081216 45 H 9.135441 2.738617 11.322612 2.164558 9.573085 46 H 7.325246 4.029015 8.748692 2.148149 7.001376 47 H 10.886373 5.076619 13.148527 3.409852 10.947170 48 H 9.441473 5.892844 11.027410 3.411071 8.806596 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451545 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386296 33 H 5.731897 4.911265 6.825828 6.150521 7.008370 34 H 7.024876 6.428240 8.244706 7.741112 8.563283 35 H 6.187816 4.660845 7.125690 5.841484 6.979799 36 H 7.661147 6.340371 8.715527 7.574408 8.680378 37 H 6.510388 5.573796 7.606915 6.818062 7.743781 38 H 6.874907 5.163926 7.722062 6.239951 7.448548 39 H 8.704088 6.881618 9.575458 7.946370 9.241527 40 H 11.150001 10.190675 12.375507 11.514749 12.545680 41 H 11.133081 9.363961 12.047915 10.426416 11.729345 42 H 9.279393 8.531241 10.408367 9.745053 10.622628 43 H 2.927561 4.311149 4.259439 5.312240 5.292621 44 H 9.750877 8.196842 10.477812 9.042840 10.155978 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150582 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323243 3.300971 0.000000 34 H 9.926231 2.578028 1.778472 0.000000 35 H 8.219055 3.061663 4.289573 4.727716 0.000000 36 H 9.955288 2.501189 4.743112 4.520030 1.775664 37 H 9.049642 2.483864 4.905993 4.855765 1.774300 38 H 8.613739 4.033237 2.566725 3.473949 3.486974 39 H 10.381276 4.310385 4.507694 4.621275 3.491042 40 H 13.895327 4.521076 6.125988 4.662503 6.452589 41 H 12.859458 5.808582 6.569948 6.159438 5.525962 42 H 11.905797 4.726946 3.641031 2.544233 6.711970 43 H 6.626643 5.172323 4.590777 5.263126 5.934270 44 H 11.147522 6.857716 4.779915 5.184219 7.047460 45 H 4.583082 6.842645 5.943533 7.047769 6.647651 46 H 4.597639 5.563060 4.413104 5.915996 3.817520 47 H 2.673705 8.957233 7.720725 9.090635 8.141807 48 H 2.673387 8.041609 6.637194 8.267276 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133983 4.672333 2.394604 0.000000 40 H 4.961074 6.180688 6.006823 4.954206 0.000000 41 H 4.505256 6.274438 4.731557 2.501090 4.303193 42 H 6.195816 7.016118 4.496699 5.224846 4.234386 43 H 6.849190 5.674888 6.556685 8.261254 9.376085 44 H 7.091690 8.242649 3.647940 4.459928 6.724313 45 H 7.970150 6.712351 7.409599 9.223249 11.207159 46 H 5.513710 4.974419 4.242999 5.854091 9.416318 47 H 9.700431 8.515541 8.757590 10.637849 13.290388 48 H 7.821911 7.237633 6.324884 7.910475 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989751 0.000000 43 H 10.432983 7.587226 0.000000 44 H 5.409190 4.166874 9.274838 0.000000 45 H 11.589709 9.337873 2.281229 10.236702 0.000000 46 H 8.334681 7.935834 4.777592 7.401078 4.298879 47 H 13.105070 11.246639 4.716159 11.429296 2.459447 48 H 10.351904 10.136463 6.332083 8.996007 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700166368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157581323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2284 1751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1336 232. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001324 -0.000001676 -0.000001246 2 9 0.000000910 -0.000001230 0.000001142 3 9 -0.000000630 0.000000900 0.000002689 4 8 -0.000000441 0.000000800 0.000000700 5 7 0.000000275 -0.000000363 0.000002380 6 7 -0.000000001 -0.000000229 -0.000001421 7 7 -0.000000179 0.000000322 0.000002758 8 7 0.000000248 -0.000000536 0.000004304 9 7 -0.000000840 0.000001216 -0.000003379 10 6 -0.000000150 0.000000144 0.000000466 11 6 0.000000211 -0.000000381 -0.000000660 12 6 0.000000502 -0.000000861 0.000001241 13 6 -0.000000215 0.000000200 0.000001285 14 6 -0.000000395 0.000000708 -0.000001209 15 6 0.000000475 -0.000000589 -0.000001355 16 6 0.000000261 -0.000000298 0.000001101 17 6 -0.000000795 0.000001116 0.000001485 18 6 0.000000723 -0.000000596 -0.000001817 19 6 -0.000000021 -0.000000183 0.000001761 20 6 -0.000000943 0.000001359 0.000002004 21 6 0.000000444 -0.000000999 0.000003183 22 6 0.000001048 -0.000001612 -0.000001940 23 6 -0.000000574 0.000000604 0.000002345 24 6 0.000000175 -0.000000283 -0.000002231 25 6 -0.000000003 0.000000110 0.000003366 26 6 0.000000482 -0.000000755 -0.000002793 27 6 -0.000000361 0.000000487 -0.000001769 28 6 0.000000378 -0.000000289 -0.000003255 29 6 -0.000000618 0.000000990 -0.000002254 30 6 -0.000000317 0.000000476 -0.000002737 31 6 -0.000000532 0.000000897 -0.000003184 32 1 0.000000504 -0.000000737 -0.000000558 33 1 0.000000580 -0.000000846 0.000000860 34 1 0.000000996 -0.000001307 0.000001134 35 1 -0.000000759 0.000001048 -0.000001309 36 1 -0.000000583 0.000000837 -0.000000890 37 1 -0.000000208 0.000000341 -0.000002091 38 1 -0.000000609 0.000000788 0.000001276 39 1 -0.000001225 0.000001611 0.000001321 40 1 0.000000472 -0.000000681 0.000001989 41 1 -0.000001456 0.000002007 0.000002287 42 1 0.000001075 -0.000001553 0.000003072 43 1 0.000001508 -0.000002136 -0.000002202 44 1 -0.000000622 0.000000775 0.000004227 45 1 0.000001100 -0.000001414 -0.000003066 46 1 -0.000000669 0.000000929 -0.000001459 47 1 0.000000587 -0.000000735 -0.000003582 48 1 -0.000001131 0.000001625 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004304 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000049 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= -6.00D-11 DEPred=-2.53D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.37322664D-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= 1.94037784D-03 Quartic linear search produced a step of -0.12179. Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 -0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 -0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 -0.00000 -0.00000 0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 -0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 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 0.000009 0.000004 NO Predicted change in Energy=-4.821594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632824 2.627170 2 9 0 -3.562654 -1.018496 1.751311 3 9 0 -6.953599 -0.906292 -1.480971 4 8 0 -0.769911 0.275779 -1.203429 5 7 0 -2.139026 1.986197 0.764115 6 7 0 1.556386 -1.068333 0.257608 7 7 0 -1.855438 2.696732 -0.349205 8 7 0 -3.726627 3.486170 0.631560 9 7 0 8.613791 0.927607 -1.746017 10 6 0 -1.497872 -0.216086 -0.101662 11 6 0 -0.873045 -1.582440 0.305176 12 6 0 -1.382054 0.793753 1.068240 13 6 0 -2.971756 -0.418653 -0.466334 14 6 0 -0.802266 -2.536162 -0.888736 15 6 0 0.489370 -1.405816 0.914327 16 6 0 -3.934345 -0.803634 0.467659 17 6 0 -3.417778 -0.208027 -1.772167 18 6 0 2.655986 -0.964108 1.077921 19 6 0 -5.274483 -0.974167 0.158693 20 6 0 -4.752322 -0.367966 -2.134242 21 6 0 -3.261173 2.458893 1.325358 22 6 0 2.411945 -1.233511 2.402316 23 6 0 -5.660325 -0.748646 -1.156127 24 6 0 3.943136 -0.572105 0.491547 25 6 0 -2.836313 3.584685 -0.383286 26 6 0 5.139641 -0.644994 1.221755 27 6 0 3.983036 -0.109354 -0.832999 28 6 0 6.342568 -0.258822 0.652477 29 6 0 5.180576 0.277976 -1.414132 30 6 0 6.367991 0.206198 -0.671365 31 6 0 7.605733 0.603624 -1.263656 32 1 0 -1.530983 -2.008819 1.069285 33 1 0 -0.331577 1.063807 1.198864 34 1 0 -1.765726 0.383486 2.000948 35 1 0 -0.133830 -2.135182 -1.652070 36 1 0 -1.794024 -2.674814 -1.327214 37 1 0 -0.424429 -3.511170 -0.570244 38 1 0 -0.985531 1.225412 -1.277890 39 1 0 -2.686381 0.083484 -2.517743 40 1 0 -5.988706 -1.269854 0.918431 41 1 0 -5.088752 -0.202508 -3.151990 42 1 0 -3.687299 2.036028 2.224059 43 1 0 3.095246 -1.209147 3.239873 44 1 0 -2.900752 4.328123 -1.165703 45 1 0 5.137257 -1.017328 2.241166 46 1 0 3.057601 -0.056052 -1.396325 47 1 0 7.264183 -0.319542 1.222265 48 1 0 5.204250 0.637715 -2.437844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454894 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545616 4.266738 6.301771 0.000000 5 N 4.998352 3.468350 6.048720 2.944697 0.000000 6 N 2.562171 5.332748 8.687276 3.058255 4.821076 7 N 5.869770 4.596702 6.344597 2.787307 1.350838 8 N 7.094591 4.644648 5.845499 4.734550 2.188142 9 N 9.345221 12.817348 15.677278 9.421950 11.092540 10 C 3.815774 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105372 6.373432 2.395726 3.814250 12 C 3.593741 2.916479 6.358517 2.409045 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952740 4.110097 6.391096 2.829680 4.997057 15 C 1.749178 4.155654 7.834843 2.983026 4.293807 16 C 5.235029 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751133 3.589227 18 C 2.536732 6.255229 9.944616 4.298680 5.638699 19 C 6.554757 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884028 3.516328 5.730093 4.167390 1.340764 22 C 1.712524 6.013806 10.143984 5.040195 5.810470 23 C 7.505982 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623854 11.078869 5.079829 6.603931 25 C 7.016567 5.125754 6.190786 3.986416 2.087559 26 C 4.702747 8.726389 12.394331 6.453847 7.753167 27 C 4.966850 8.027616 10.984760 4.782891 6.664964 28 C 6.077123 9.994897 13.481798 7.370044 8.774396 29 C 6.285554 9.388553 12.192012 5.954217 7.825558 30 C 6.759502 10.294996 13.392455 7.158043 8.808992 31 C 8.184046 11.681360 14.639030 8.382274 10.049065 32 H 2.797424 2.360843 6.092957 3.311170 4.052529 33 H 3.241530 3.883432 7.410397 2.565957 2.075255 34 H 3.293392 2.292776 6.379758 3.357273 2.058590 35 H 4.400744 4.958510 6.931716 2.533497 5.181170 36 H 4.822398 3.917748 5.456420 3.125720 5.120323 37 H 3.893451 4.631576 7.088362 3.855031 5.911126 38 H 5.145137 4.566481 6.340602 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331793 3.832819 40 H 6.972940 2.577324 2.611576 5.841840 5.044375 41 H 8.347116 5.199729 2.601012 4.762147 5.369096 42 H 5.780842 3.093404 5.749192 4.832940 2.128630 43 H 2.449393 6.824939 11.106637 6.073498 6.613411 44 H 7.958242 6.126453 6.627523 4.578580 3.128744 45 H 4.435290 8.713691 12.651301 6.959310 8.009191 46 H 4.893371 7.393354 10.047596 3.846708 5.986920 47 H 6.780743 10.862266 14.484374 8.413386 9.692610 48 H 7.109459 9.856503 12.292796 6.111086 8.123709 6 7 8 9 10 6 N 0.000000 7 N 5.117077 0.000000 8 N 6.985239 2.255318 0.000000 9 N 7.602977 10.709138 12.825171 0.000000 10 C 3.191222 2.945104 4.383111 10.308136 0.000000 11 C 2.483687 4.438989 5.825828 10.025357 1.556551 12 C 3.571963 2.419622 3.596779 10.385320 1.549793 13 C 4.631442 3.311421 4.125876 11.733495 1.531781 14 C 3.005307 5.365020 6.865251 10.069497 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501119 4.152310 4.297957 12.858976 2.570162 17 C 5.440811 3.592123 4.418188 12.085073 2.544934 18 C 1.375826 5.982591 7.793713 6.859202 4.382408 19 C 6.832235 5.042155 4.744900 14.146689 3.860733 20 C 6.783160 4.579374 4.853461 13.434366 3.840038 21 C 6.065500 2.199277 1.324123 12.360944 3.507297 22 C 2.314959 6.420922 7.943112 7.768011 4.753076 23 C 7.360827 5.196048 4.986851 14.384303 4.326838 24 C 2.448989 6.709368 8.678390 5.391739 5.484817 25 C 6.430951 1.323532 1.353616 11.833088 4.039381 26 C 3.734770 7.909878 9.799263 4.832232 6.781738 27 C 2.828019 6.495841 8.632011 4.832472 5.530515 28 C 4.870192 8.771885 10.743095 3.509821 7.876742 29 C 4.212127 7.515979 9.685847 3.509862 6.824101 30 C 5.063493 8.598333 10.693790 2.592089 7.897765 31 C 6.457886 9.732990 11.845814 1.163537 9.214000 32 H 3.327940 4.925402 5.933579 10.930003 2.141519 33 H 2.999398 2.717556 4.209043 9.418624 2.165581 34 H 4.022865 3.298845 3.917526 11.048538 2.202771 35 H 2.764393 5.292332 7.051436 9.268785 2.819097 36 H 4.039517 5.460199 6.747553 11.021590 2.763155 37 H 3.252141 6.374535 7.830174 10.137781 3.497060 38 H 3.752381 1.945244 4.033687 9.615342 1.929747 39 H 5.199071 3.496010 4.751683 11.357904 2.709196 40 H 7.576656 5.867249 5.274378 15.005367 4.724257 41 H 7.518835 5.168706 5.456829 13.820767 4.711593 42 H 6.403141 3.227062 2.154185 12.973315 3.908271 43 H 3.358842 7.255801 8.682583 7.738163 5.766174 44 H 7.142383 2.102567 2.149676 12.020189 4.873406 45 H 4.093866 8.330789 10.071780 5.636194 7.082074 46 H 2.452316 5.728196 7.917411 5.653416 4.738576 47 H 5.836968 9.733187 11.646041 3.491064 8.862116 48 H 4.845923 7.644682 9.863848 3.491079 7.148788 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827712 4.486802 17 C 3.560903 3.635333 1.395886 3.611311 4.890579 18 C 3.665178 4.404082 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740728 4.792096 2.440267 4.674965 6.151930 21 C 4.803780 2.523864 3.402087 5.991579 5.401064 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527729 6.982608 5.318040 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153967 6.680274 8.288283 6.583081 4.722116 27 C 5.200667 5.763202 6.971315 5.365782 4.115781 28 C 7.344226 7.807084 9.382640 7.655735 5.970267 29 C 6.562278 7.035361 8.236755 6.632482 5.501299 30 C 7.522331 7.964587 9.362871 7.679869 6.298507 31 C 8.895492 9.287314 10.656644 8.982944 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861017 4.219345 3.076980 35 H 2.163972 4.187697 3.522253 1.090996 2.739844 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703085 3.786089 3.728875 39 H 3.745980 3.881369 2.131164 3.614706 4.907394 40 H 5.161762 5.049966 3.426967 5.636359 6.479504 41 H 5.623913 5.704602 3.426535 5.379798 7.007021 42 H 4.969452 2.862398 3.711560 6.238416 5.568326 43 H 4.949660 5.364123 7.153277 5.830694 3.498204 44 H 6.419489 4.448451 4.798546 7.183228 6.978360 45 H 6.339648 6.867109 8.570009 6.883392 4.849152 46 H 4.546970 5.148474 6.111425 4.615969 3.709014 47 H 8.285556 8.718977 10.374760 8.627708 6.868253 48 H 7.027571 7.463000 8.476429 6.967889 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620471 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439897 4.090434 6.840390 4.147340 4.709936 22 C 6.648540 7.243176 1.373374 8.011385 8.523864 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880919 7.709735 1.467738 9.232386 9.085562 25 C 4.602948 4.080657 7.279560 5.198226 4.728677 26 C 9.106648 9.076559 2.508199 10.473416 10.449420 27 C 8.053486 7.460819 2.478564 9.350562 8.835529 28 C 10.293003 10.057129 3.777475 11.649525 11.440031 29 C 9.369781 8.619518 3.758545 10.646591 9.979893 30 C 10.414185 9.856197 4.267153 11.731559 11.230807 31 C 11.753775 11.065042 5.695680 13.054213 12.426722 32 H 2.755099 3.857032 4.315346 3.989169 4.830322 33 H 4.123340 4.468694 3.612839 5.446799 5.718615 34 H 2.909147 4.161197 4.713759 4.189094 5.155990 35 H 4.550844 3.809549 4.075210 5.572534 4.968502 36 H 3.362121 2.986569 5.339830 4.148941 3.837234 37 H 4.552747 4.616873 4.323532 5.521844 5.572834 38 H 3.982395 2.866162 4.858445 5.029616 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651568 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348082 4.591105 7.109973 3.980725 5.090015 43 H 7.567348 8.279026 2.219691 8.921954 9.548457 44 H 5.483713 4.605624 7.994930 5.958432 5.140003 45 H 9.245807 9.484220 2.740926 10.618046 10.833727 46 H 7.274656 6.488057 2.666037 8.525529 7.850905 47 H 11.234358 11.094294 4.655296 12.600709 12.476573 48 H 9.697079 8.688946 4.628184 10.915311 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854047 0.000000 23 C 4.711900 8.835109 0.000000 24 C 7.860296 2.536344 9.745382 0.000000 25 C 2.089828 7.649758 5.229731 8.000323 0.000000 26 C 8.956480 3.029918 11.059129 1.403617 9.169633 27 C 7.983292 3.768198 9.669928 1.403621 7.768634 28 C 10.003529 4.411548 12.148268 2.425143 10.004859 29 C 9.139165 4.951282 10.892459 2.426007 8.733125 30 C 10.088723 5.212541 12.075889 2.799650 9.808994 31 C 11.324075 6.617390 13.335235 4.228202 10.894866 32 H 4.797872 4.233764 4.857155 5.688929 5.924621 33 H 3.247276 3.775299 6.101354 4.631379 3.889952 34 H 2.645770 4.497634 5.139722 5.981852 4.132603 35 H 6.304830 4.871553 5.719317 4.864150 6.452139 36 H 5.961846 5.803183 4.322924 6.375287 6.415504 37 H 6.876197 4.697751 5.948900 5.370394 7.496886 38 H 3.671093 5.579701 5.075966 5.536581 3.129198 39 H 4.554380 7.206552 3.375023 7.310002 4.103266 40 H 4.637734 8.530778 2.164090 9.965469 5.932841 41 H 5.519941 9.390088 2.146725 9.746126 5.204041 42 H 1.080769 6.922603 4.803426 8.247878 3.149725 43 H 7.584454 1.081201 9.808002 2.945851 8.443429 44 H 3.135173 8.478637 5.778314 8.578899 1.081216 45 H 9.135450 2.738618 11.322613 2.164558 9.573092 46 H 7.325258 4.029014 8.748692 2.148149 7.001388 47 H 10.886389 5.076620 13.148528 3.409852 10.947182 48 H 9.441492 5.892844 11.027410 3.411071 8.806616 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134416 8.076449 7.512777 8.386296 33 H 5.731906 4.911278 6.825840 6.150537 7.008385 34 H 7.024885 6.428250 8.244717 7.741125 8.563296 35 H 6.187812 4.660840 7.125685 5.841477 6.979793 36 H 7.661144 6.340367 8.715523 7.574403 8.680372 37 H 6.510384 5.573790 7.606909 6.818054 7.743773 38 H 6.874909 5.163931 7.722066 6.239958 7.448554 39 H 8.704088 6.881618 9.575458 7.946371 9.241528 40 H 11.150003 10.190677 12.375510 11.514751 12.545682 41 H 11.133080 9.363959 12.047914 10.426415 11.729344 42 H 9.279405 8.531254 10.408383 9.745070 10.622646 43 H 2.927563 4.311149 4.259441 5.312241 5.292622 44 H 9.750885 8.196854 10.477824 9.042857 10.155994 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323260 3.300969 0.000000 34 H 9.926245 2.578026 1.778472 0.000000 35 H 8.219048 3.061663 4.289575 4.727717 0.000000 36 H 9.955282 2.501189 4.743112 4.520029 1.775663 37 H 9.049633 2.483864 4.905995 4.855765 1.774300 38 H 8.613747 4.033237 2.566725 3.473949 3.486975 39 H 10.381277 4.310388 4.507694 4.621274 3.491044 40 H 13.895330 4.521075 6.125988 4.662503 6.452584 41 H 12.859456 5.808584 6.569947 6.159437 5.525961 42 H 11.905818 4.726942 3.641031 2.544232 6.711968 43 H 6.626644 5.172323 4.590769 5.263123 5.934272 44 H 11.147543 6.857716 4.779915 5.184219 7.047462 45 H 4.583082 6.842645 5.943539 7.047777 6.647649 46 H 4.597639 5.563060 4.413118 5.916007 3.817514 47 H 2.673705 8.957232 7.720737 9.090646 8.141802 48 H 2.673388 8.041608 6.637211 8.267289 6.066423 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983448 4.821910 0.000000 39 H 3.133986 4.672336 2.394604 0.000000 40 H 4.961067 6.180682 6.006825 4.954207 0.000000 41 H 4.505257 6.274438 4.731558 2.501089 4.303193 42 H 6.195810 7.016114 4.496698 5.224840 4.234383 43 H 6.849192 5.674894 6.556676 8.261250 9.376085 44 H 7.091689 8.242649 3.647940 4.459924 6.724316 45 H 7.970148 6.712349 7.409599 9.223249 11.207161 46 H 5.513706 4.974413 4.243005 5.854091 9.416320 47 H 9.700427 8.515535 8.757593 10.637849 13.290391 48 H 7.821904 7.237624 6.324893 7.910475 11.840003 41 42 43 44 45 41 H 0.000000 42 H 5.989743 0.000000 43 H 10.432980 7.587223 0.000000 44 H 5.409187 4.166874 9.274829 0.000000 45 H 11.589708 9.337883 2.281232 10.236707 0.000000 46 H 8.334679 7.935846 4.777591 7.401090 4.298879 47 H 13.105069 11.246655 4.716161 11.429308 2.459447 48 H 10.351902 10.136482 6.332083 8.996027 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700004739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157419479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3066 378. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001246 -0.000001628 -0.000001357 2 9 0.000000835 -0.000001188 0.000001009 3 9 -0.000000680 0.000000886 0.000002687 4 8 -0.000000553 0.000000780 0.000000618 5 7 0.000000547 -0.000000449 0.000002396 6 7 0.000000133 -0.000000174 -0.000001375 7 7 -0.000000290 0.000000146 0.000002680 8 7 0.000000248 -0.000000455 0.000003995 9 7 -0.000000808 0.000001244 -0.000003396 10 6 -0.000000053 0.000000052 0.000000583 11 6 0.000000170 -0.000000284 -0.000000577 12 6 0.000000397 -0.000000762 0.000001194 13 6 -0.000000192 0.000000240 0.000001165 14 6 -0.000000397 0.000000612 -0.000001266 15 6 0.000000462 -0.000000632 -0.000001210 16 6 0.000000272 -0.000000381 0.000001348 17 6 -0.000000824 0.000001123 0.000001491 18 6 0.000000547 -0.000000607 -0.000001798 19 6 0.000000100 -0.000000173 0.000001877 20 6 -0.000000979 0.000001338 0.000002000 21 6 0.000000529 -0.000000952 0.000003111 22 6 0.000001201 -0.000001682 -0.000002012 23 6 -0.000000541 0.000000681 0.000002168 24 6 0.000000199 -0.000000335 -0.000002206 25 6 -0.000000153 0.000000242 0.000003754 26 6 0.000000539 -0.000000713 -0.000002784 27 6 -0.000000374 0.000000499 -0.000001903 28 6 0.000000349 -0.000000405 -0.000003080 29 6 -0.000000732 0.000000990 -0.000002254 30 6 -0.000000333 0.000000481 -0.000002774 31 6 -0.000000505 0.000000919 -0.000003194 32 1 0.000000556 -0.000000760 -0.000000583 33 1 0.000000557 -0.000000806 0.000000841 34 1 0.000000980 -0.000001341 0.000001147 35 1 -0.000000740 0.000001078 -0.000001334 36 1 -0.000000592 0.000000830 -0.000000890 37 1 -0.000000208 0.000000356 -0.000002083 38 1 -0.000000602 0.000000805 0.000001277 39 1 -0.000001172 0.000001604 0.000001331 40 1 0.000000450 -0.000000683 0.000002003 41 1 -0.000001463 0.000001999 0.000002290 42 1 0.000001033 -0.000001531 0.000003142 43 1 0.000001536 -0.000002132 -0.000002217 44 1 -0.000000590 0.000000705 0.000004254 45 1 0.000001074 -0.000001418 -0.000003054 46 1 -0.000000637 0.000000955 -0.000001431 47 1 0.000000589 -0.000000734 -0.000003596 48 1 -0.000001132 0.000001660 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001464 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 0.000000021 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= -3.41D-11 DEPred=-4.82D-12 R= 7.07D+00 Trust test= 7.07D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-8.30319824D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 -0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 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3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.389902D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632818 2.627170 2 9 0 -3.562657 -1.018495 1.751309 3 9 0 -6.953595 -0.906293 -1.480981 4 8 0 -0.769910 0.275788 -1.203422 5 7 0 -2.139032 1.986197 0.764126 6 7 0 1.556388 -1.068332 0.257607 7 7 0 -1.855444 2.696737 -0.349191 8 7 0 -3.726642 3.486161 0.631568 9 7 0 8.613796 0.927593 -1.746024 10 6 0 -1.497873 -0.216081 -0.101658 11 6 0 -0.873043 -1.582436 0.305175 12 6 0 -1.382057 0.793754 1.068247 13 6 0 -2.971755 -0.418650 -0.466334 14 6 0 -0.802265 -2.536154 -0.888740 15 6 0 0.489372 -1.405812 0.914326 16 6 0 -3.934345 -0.803633 0.467656 17 6 0 -3.417775 -0.208023 -1.772167 18 6 0 2.655988 -0.964107 1.077920 19 6 0 -5.274483 -0.974168 0.158687 20 6 0 -4.752317 -0.367963 -2.134246 21 6 0 -3.261186 2.458884 1.325365 22 6 0 2.411947 -1.233509 2.402315 23 6 0 -5.660322 -0.748645 -1.156134 24 6 0 3.943139 -0.572107 0.491545 25 6 0 -2.836323 3.584685 -0.383273 26 6 0 5.139641 -0.644975 1.221760 27 6 0 3.983042 -0.109380 -0.833009 28 6 0 6.342568 -0.258807 0.652481 29 6 0 5.180583 0.277947 -1.414143 30 6 0 6.367995 0.206190 -0.671369 31 6 0 7.605738 0.603612 -1.263662 32 1 0 -1.530981 -2.008818 1.069284 33 1 0 -0.331581 1.063811 1.198871 34 1 0 -1.765727 0.383483 2.000955 35 1 0 -0.133831 -2.135169 -1.652074 36 1 0 -1.794023 -2.674807 -1.327216 37 1 0 -0.424424 -3.511162 -0.570252 38 1 0 -0.985531 1.225422 -1.277881 39 1 0 -2.686377 0.083490 -2.517741 40 1 0 -5.988707 -1.269856 0.918423 41 1 0 -5.088746 -0.202505 -3.151994 42 1 0 -3.687313 2.036013 2.224062 43 1 0 3.095248 -1.209147 3.239872 44 1 0 -2.900763 4.328125 -1.165688 45 1 0 5.137254 -1.017288 2.241179 46 1 0 3.057609 -0.056093 -1.396340 47 1 0 7.264181 -0.319510 1.222275 48 1 0 5.204259 0.637668 -2.437862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545612 4.266737 6.301770 0.000000 5 N 4.998347 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332753 8.687275 3.058256 4.821083 7 N 5.869765 4.596698 6.344598 2.787309 1.350838 8 N 7.094587 4.644635 5.845488 4.734548 2.188142 9 N 9.345221 12.817355 15.677277 9.421953 11.092556 10 C 3.815771 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373431 2.395726 3.814251 12 C 3.593737 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952743 4.110099 6.391092 2.829680 4.997057 15 C 1.749178 4.155658 7.834843 2.983024 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589229 18 C 2.536732 6.255235 9.944617 4.298680 5.638704 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394408 4.115340 2.358427 4.140098 4.557619 21 C 5.884025 3.516316 5.730085 4.167388 1.340765 22 C 1.712524 6.013812 10.143985 5.040192 5.810472 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623860 11.078869 5.079830 6.603940 25 C 7.016562 5.125746 6.190781 3.986415 2.087559 26 C 4.702747 8.726392 12.394331 6.453844 7.753165 27 C 4.966851 8.027625 10.984760 4.782898 6.664989 28 C 6.077123 9.994901 13.481797 7.370042 8.774398 29 C 6.285555 9.388562 12.192012 5.954223 7.825582 30 C 6.759502 10.295002 13.392454 7.158045 8.809006 31 C 8.184047 11.681367 14.639030 8.382277 10.049080 32 H 2.797425 2.360848 6.092959 3.311170 4.052529 33 H 3.241526 3.883432 7.410397 2.565955 2.075255 34 H 3.293387 2.292776 6.379762 3.357273 2.058590 35 H 4.400747 4.958511 6.931709 2.533496 5.181169 36 H 4.822400 3.917749 5.456415 3.125723 5.120323 37 H 3.893455 4.631581 7.088360 3.855030 5.911126 38 H 5.145133 4.566479 6.340602 0.976647 2.465590 39 H 6.426996 4.495224 4.501521 2.331793 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762146 5.369099 42 H 5.780839 3.093388 5.749182 4.832937 2.128631 43 H 2.449392 6.824944 11.106638 6.073496 6.613413 44 H 7.958237 6.126445 6.627517 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959304 8.009179 46 H 4.893371 7.393365 10.047597 3.846722 5.986956 47 H 6.780742 10.862268 14.484373 8.413383 9.692606 48 H 7.109460 9.856513 12.292797 6.111096 8.123742 6 7 8 9 10 6 N 0.000000 7 N 5.117084 0.000000 8 N 6.985246 2.255318 0.000000 9 N 7.602977 10.709154 12.825194 0.000000 10 C 3.191224 2.945105 4.383107 10.308141 0.000000 11 C 2.483688 4.438990 5.825824 10.025357 1.556551 12 C 3.571969 2.419622 3.596779 10.385331 1.549793 13 C 4.631443 3.311422 4.125868 11.733498 1.531781 14 C 3.005305 5.365021 6.865245 10.069492 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501122 4.152308 4.297945 12.858980 2.570162 17 C 5.440810 3.592126 4.418182 12.085073 2.544934 18 C 1.375826 5.982595 7.793721 6.859202 4.382409 19 C 6.832236 5.042154 4.744887 14.146692 3.860733 20 C 6.783159 4.579376 4.853453 13.434365 3.840038 21 C 6.065507 2.199277 1.324123 12.360965 3.507293 22 C 2.314959 6.420922 7.943117 7.768012 4.753076 23 C 7.360827 5.196048 4.986840 14.384303 4.326838 24 C 2.448988 6.709377 8.678403 5.391739 5.484820 25 C 6.430957 1.323532 1.353616 11.833108 4.039379 26 C 3.734772 7.909875 9.799264 4.832232 6.781738 27 C 2.828017 6.495867 8.632041 4.832472 5.530523 28 C 4.870193 8.771886 10.743101 3.509821 7.876742 29 C 4.212126 7.516005 9.685878 3.509862 6.824108 30 C 5.063493 8.598347 10.693809 2.592089 7.897769 31 C 6.457886 9.733005 11.845835 1.163537 9.214004 32 H 3.327940 4.925403 5.933575 10.930003 2.141519 33 H 2.999406 2.717554 4.209044 9.418636 2.165580 34 H 4.022869 3.298845 3.917527 11.048547 2.202772 35 H 2.764392 5.292332 7.051429 9.268781 2.819095 36 H 4.039515 5.460201 6.747546 11.021587 2.763156 37 H 3.252135 6.374535 7.830168 10.137771 3.497060 38 H 3.752384 1.945246 4.033686 9.615349 1.929747 39 H 5.199068 3.496015 4.751680 11.357902 2.709196 40 H 7.576659 5.867246 5.274364 15.005371 4.724257 41 H 7.518833 5.168709 5.456823 13.820764 4.711593 42 H 6.403148 3.227062 2.154185 12.973336 3.908267 43 H 3.358842 7.255801 8.682589 7.738164 5.766174 44 H 7.142389 2.102567 2.149676 12.020211 4.873405 45 H 4.093869 8.330775 10.071770 5.636194 7.082070 46 H 2.452312 5.728236 7.917451 5.653417 4.738588 47 H 5.836970 9.733181 11.646040 3.491064 8.862115 48 H 4.845921 7.644719 9.863889 3.491079 7.148798 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827711 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404087 5.861207 4.277686 2.217227 19 C 4.445686 4.370792 2.449858 4.851561 5.829179 20 C 4.740726 4.792098 2.440267 4.674960 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401065 22 C 3.912915 4.503776 6.154461 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183378 6.522071 24 C 4.924542 5.527737 6.982610 5.318037 3.578032 25 C 5.570240 3.465703 4.006486 6.469742 6.135884 26 C 6.153969 6.680273 8.288283 6.583085 4.722117 27 C 5.200666 5.763221 6.971320 5.365771 4.115780 28 C 7.344227 7.807086 9.382639 7.655737 5.970268 29 C 6.562277 7.035379 8.236760 6.632472 5.501298 30 C 7.522331 7.964597 9.362873 7.679865 6.298507 31 C 8.895492 9.287325 10.656646 8.982939 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114109 33 H 2.845083 1.092472 3.455593 4.188008 2.618008 34 H 2.745431 1.088792 2.861020 4.219345 3.076981 35 H 2.163972 4.187697 3.522248 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733403 38 H 3.225335 2.418240 2.703085 3.786089 3.728874 39 H 3.745978 3.881370 2.131164 3.614701 4.907391 40 H 5.161763 5.049966 3.426967 5.636358 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969448 2.862397 3.711552 6.238409 5.568326 43 H 4.949659 5.364125 7.153278 5.830694 3.498204 44 H 6.419488 4.448450 4.798542 7.183225 6.978360 45 H 6.339651 6.867100 8.570007 6.883402 4.849154 46 H 4.546967 5.148502 6.111432 4.615949 3.709011 47 H 8.285558 8.718974 10.374759 8.627713 6.868255 48 H 7.027569 7.463024 8.476435 6.967873 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620474 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090429 6.840398 4.147330 4.709930 22 C 6.648543 7.243175 1.373374 8.011388 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880922 7.709734 1.467738 9.232389 9.085560 25 C 4.602941 4.080655 7.279566 5.198219 4.728675 26 C 9.106650 9.076557 2.508199 10.473417 10.449418 27 C 8.053492 7.460820 2.478564 9.350566 8.835529 28 C 10.293005 10.057126 3.777475 11.649526 11.440028 29 C 9.369787 8.619519 3.758545 10.646595 9.979892 30 C 10.414189 9.856197 4.267154 11.731561 11.230806 31 C 11.753779 11.065042 5.695680 13.054216 12.426721 32 H 2.755102 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612845 5.446800 5.718615 34 H 2.909150 4.161201 4.713763 4.189097 5.155994 35 H 4.550841 3.809541 4.075211 5.572530 4.968493 36 H 3.362119 2.986566 5.339829 4.148938 3.837229 37 H 4.552748 4.616869 4.323528 5.521845 5.572830 38 H 3.982395 2.866163 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348069 4.591099 7.109981 3.980712 5.090008 43 H 7.567351 8.279025 2.219692 8.921957 9.548456 44 H 5.483707 4.605622 7.994935 5.958425 5.140000 45 H 9.245807 9.484217 2.740926 10.618046 10.833724 46 H 7.274664 6.488060 2.666037 8.525534 7.850906 47 H 11.234359 11.094291 4.655296 12.600710 12.476570 48 H 9.697086 8.688948 4.628184 10.915316 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711892 8.835110 0.000000 24 C 7.860308 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229726 8.000333 0.000000 26 C 8.956481 3.029917 11.059128 1.403617 9.169632 27 C 7.983319 3.768200 9.669930 1.403621 7.768663 28 C 10.003535 4.411548 12.148268 2.425143 10.004862 29 C 9.139193 4.951283 10.892460 2.426007 8.733155 30 C 10.088741 5.212541 12.075890 2.799651 9.809011 31 C 11.324095 6.617391 13.335235 4.228203 10.894885 32 H 4.797868 4.233764 4.857157 5.688929 5.924619 33 H 3.247278 3.775301 6.101355 4.631389 3.889951 34 H 2.645771 4.497634 5.139727 5.981857 4.132604 35 H 6.304824 4.871555 5.719310 4.864149 6.452135 36 H 5.961840 5.803183 4.322920 6.375286 6.415502 37 H 6.876193 4.697750 5.948898 5.370387 7.496884 38 H 3.671092 5.579699 5.075966 5.536584 3.129197 39 H 4.554378 7.206549 3.375023 7.309999 4.103267 40 H 4.637723 8.530782 2.164090 9.965473 5.932833 41 H 5.519937 9.390086 2.146725 9.746123 5.204040 42 H 1.080769 6.922609 4.803416 8.247890 3.149725 43 H 7.584461 1.081201 9.808004 2.945851 8.443432 44 H 3.135173 8.478638 5.778309 8.578910 1.081216 45 H 9.135441 2.738616 11.322612 2.164558 9.573079 46 H 7.325296 4.029016 8.748695 2.148149 7.001429 47 H 10.886388 5.076619 13.148527 3.409852 10.947178 48 H 9.441529 5.892845 11.027412 3.411071 8.806657 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731905 4.911301 6.825842 6.150559 7.008397 34 H 7.024883 6.428266 8.244718 7.741140 8.563304 35 H 6.187818 4.660829 7.125690 5.841467 6.979791 36 H 7.661148 6.340358 8.715525 7.574394 8.680370 37 H 6.510387 5.573770 7.606910 6.818035 7.743764 38 H 6.874905 5.163945 7.722064 6.239971 7.448560 39 H 8.704084 6.881618 9.575454 7.946370 9.241525 40 H 11.150005 10.190682 12.375512 11.514756 12.545686 41 H 11.133076 9.363957 12.047910 10.426412 11.729341 42 H 9.279408 8.531280 10.408390 9.745097 10.622664 43 H 2.927560 4.311152 4.259440 5.312244 5.292623 44 H 9.750883 8.196884 10.477827 9.042888 10.156012 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323273 3.300970 0.000000 34 H 9.926255 2.578026 1.778471 0.000000 35 H 8.219045 3.061663 4.289576 4.727717 0.000000 36 H 9.955279 2.501189 4.743113 4.520029 1.775663 37 H 9.049623 2.483865 4.905996 4.855765 1.774300 38 H 8.613754 4.033237 2.566723 3.473950 3.486974 39 H 10.381274 4.310388 4.507694 4.621277 3.491034 40 H 13.895334 4.521078 6.125989 4.662506 6.452581 41 H 12.859453 5.808583 6.569947 6.159441 5.525951 42 H 11.905838 4.726937 3.641035 2.544233 6.711961 43 H 6.626646 5.172323 4.590771 5.263124 5.934274 44 H 11.147563 6.857714 4.779915 5.184219 7.047457 45 H 4.583081 6.842648 5.943528 7.047767 6.647662 46 H 4.597639 5.563057 4.413152 5.916030 3.817492 47 H 2.673705 8.957234 7.720733 9.090643 8.141810 48 H 2.673388 8.041606 6.637239 8.267310 6.066407 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983451 4.821909 0.000000 39 H 3.133983 4.672331 2.394606 0.000000 40 H 4.961065 6.180684 6.006824 4.954207 0.000000 41 H 4.505251 6.274433 4.731558 2.501089 4.303193 42 H 6.195801 7.016109 4.496697 5.224836 4.234368 43 H 6.849192 5.674893 6.556674 8.261248 9.376090 44 H 7.091687 8.242647 3.647940 4.459925 6.724307 45 H 7.970158 6.712362 7.409590 9.223244 11.207162 46 H 5.513690 4.974382 4.243030 5.854093 9.416326 47 H 9.700432 8.515541 8.757588 10.637844 13.290392 48 H 7.821891 7.237598 6.324913 7.910476 11.840008 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432979 7.587231 0.000000 44 H 5.409186 4.166874 9.274831 0.000000 45 H 11.589705 9.337876 2.281225 10.236694 0.000000 46 H 8.334678 7.935880 4.777595 7.401133 4.298879 47 H 13.105064 11.246657 4.716159 11.429303 2.459446 48 H 10.351900 10.136516 6.332087 8.996071 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699556925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156971423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3038 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2726 1977. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001267 -0.000001814 -0.000001406 2 9 0.000000842 -0.000001210 0.000000983 3 9 -0.000000702 0.000000879 0.000002690 4 8 -0.000000506 0.000000782 0.000000569 5 7 0.000000291 -0.000000631 0.000002333 6 7 0.000000150 -0.000000157 -0.000001396 7 7 -0.000000093 0.000000237 0.000002687 8 7 0.000000343 -0.000000438 0.000004067 9 7 -0.000000834 0.000001223 -0.000003401 10 6 -0.000000079 0.000000019 0.000000614 11 6 0.000000143 -0.000000155 -0.000000616 12 6 0.000000520 -0.000000744 0.000001170 13 6 -0.000000242 0.000000282 0.000001136 14 6 -0.000000379 0.000000552 -0.000001288 15 6 0.000000491 -0.000000565 -0.000001116 16 6 0.000000262 -0.000000357 0.000001386 17 6 -0.000000809 0.000001097 0.000001513 18 6 0.000000472 -0.000000781 -0.000001888 19 6 0.000000109 -0.000000182 0.000001871 20 6 -0.000000993 0.000001343 0.000002001 21 6 0.000000626 -0.000000908 0.000003180 22 6 0.000001149 -0.000001490 -0.000001879 23 6 -0.000000502 0.000000691 0.000002193 24 6 0.000000278 -0.000000286 -0.000002182 25 6 -0.000000350 0.000000160 0.000003715 26 6 0.000000622 -0.000000757 -0.000002820 27 6 -0.000000373 0.000000593 -0.000001931 28 6 0.000000295 -0.000000385 -0.000003099 29 6 -0.000000649 0.000000976 -0.000002209 30 6 -0.000000305 0.000000512 -0.000002844 31 6 -0.000000603 0.000000901 -0.000003124 32 1 0.000000525 -0.000000747 -0.000000563 33 1 0.000000563 -0.000000800 0.000000882 34 1 0.000000936 -0.000001347 0.000001092 35 1 -0.000000749 0.000001068 -0.000001302 36 1 -0.000000574 0.000000836 -0.000000883 37 1 -0.000000213 0.000000351 -0.000002082 38 1 -0.000000617 0.000000811 0.000001310 39 1 -0.000001167 0.000001617 0.000001341 40 1 0.000000450 -0.000000686 0.000002001 41 1 -0.000001469 0.000002005 0.000002272 42 1 0.000001033 -0.000001507 0.000003096 43 1 0.000001534 -0.000002104 -0.000002224 44 1 -0.000000572 0.000000714 0.000004235 45 1 0.000001079 -0.000001453 -0.000003056 46 1 -0.000000646 0.000000952 -0.000001443 47 1 0.000000590 -0.000000763 -0.000003595 48 1 -0.000001143 0.000001668 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000023 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= 3.46D-11 DEPred=-3.39D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.34382923D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.209217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632835 2.627170 2 9 0 -3.562652 -1.018484 1.751317 3 9 0 -6.953602 -0.906290 -1.480961 4 8 0 -0.769912 0.275770 -1.203436 5 7 0 -2.139019 1.986199 0.764105 6 7 0 1.556385 -1.068335 0.257609 7 7 0 -1.855433 2.696727 -0.349219 8 7 0 -3.726617 3.486174 0.631547 9 7 0 8.613785 0.927631 -1.746007 10 6 0 -1.497872 -0.216089 -0.101664 11 6 0 -0.873046 -1.582443 0.305178 12 6 0 -1.382049 0.793754 1.068233 13 6 0 -2.971757 -0.418655 -0.466333 14 6 0 -0.802270 -2.536169 -0.888731 15 6 0 0.489369 -1.405819 0.914328 16 6 0 -3.934345 -0.803628 0.467664 17 6 0 -3.417780 -0.208035 -1.772166 18 6 0 2.655985 -0.964114 1.077921 19 6 0 -5.274484 -0.974160 0.158701 20 6 0 -4.752325 -0.367973 -2.134239 21 6 0 -3.261164 2.458900 1.325349 22 6 0 2.411946 -1.233522 2.402316 23 6 0 -5.660328 -0.748645 -1.156120 24 6 0 3.943135 -0.572107 0.491548 25 6 0 -2.836306 3.584682 -0.383302 26 6 0 5.139643 -0.645018 1.221748 27 6 0 3.983030 -0.109328 -0.832988 28 6 0 6.342569 -0.258840 0.652473 29 6 0 5.180569 0.278009 -1.414119 30 6 0 6.367987 0.206209 -0.671359 31 6 0 7.605729 0.603642 -1.263648 32 1 0 -1.530985 -2.008818 1.069289 33 1 0 -0.331570 1.063808 1.198852 34 1 0 -1.765718 0.383492 2.000944 35 1 0 -0.133834 -2.135191 -1.652067 36 1 0 -1.794028 -2.674821 -1.327208 37 1 0 -0.424433 -3.511176 -0.570236 38 1 0 -0.985530 1.225403 -1.277899 39 1 0 -2.686384 0.083470 -2.517745 40 1 0 -5.988707 -1.269840 0.918442 41 1 0 -5.088757 -0.202521 -3.151987 42 1 0 -3.687287 2.036041 2.224054 43 1 0 3.095248 -1.209161 3.239872 44 1 0 -2.900746 4.328116 -1.165723 45 1 0 5.137261 -1.017375 2.241151 46 1 0 3.057592 -0.056008 -1.396308 47 1 0 7.264187 -0.319578 1.222255 48 1 0 5.204240 0.637771 -2.437823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771158 4.686016 0.000000 4 O 4.545623 4.266738 6.301770 0.000000 5 N 4.998361 3.468347 6.048720 2.944697 0.000000 6 N 2.562171 5.332746 8.687276 3.058255 4.821070 7 N 5.869780 4.596699 6.344596 2.787307 1.350838 8 N 7.094600 4.644643 5.845499 4.734550 2.188142 9 N 9.345220 12.817342 15.677279 9.421947 11.092521 10 C 3.815779 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105374 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358518 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952737 4.110101 6.391098 2.829679 4.997057 15 C 1.749178 4.155653 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589229 18 C 2.536731 6.255227 9.944616 4.298683 5.638696 19 C 6.554757 2.338538 2.347879 4.869180 4.354466 20 C 7.394410 4.115340 2.358427 4.140098 4.557619 21 C 5.884036 3.516325 5.730094 4.167391 1.340764 22 C 1.712524 6.013806 10.143984 5.040201 5.810475 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975729 7.623851 11.078869 5.079830 6.603924 25 C 7.016577 5.125750 6.190784 3.986416 2.087559 26 C 4.702747 8.726388 12.394332 6.453852 7.753171 27 C 4.966849 8.027609 10.984759 4.782885 6.664940 28 C 6.077122 9.994895 13.481799 7.370047 8.774395 29 C 6.285553 9.388546 12.192012 5.954210 7.825532 30 C 6.759501 10.294990 13.392455 7.158041 8.808977 31 C 8.184045 11.681354 14.639031 8.382272 10.049048 32 H 2.797423 2.360846 6.092956 3.311170 4.052530 33 H 3.241543 3.883432 7.410397 2.565957 2.075255 34 H 3.293398 2.292775 6.379760 3.357273 2.058590 35 H 4.400742 4.958513 6.931718 2.533495 5.181169 36 H 4.822394 3.917754 5.456423 3.125719 5.120324 37 H 3.893443 4.631581 7.088364 3.855030 5.911125 38 H 5.145146 4.566480 6.340602 0.976647 2.465589 39 H 6.427002 4.495223 4.501521 2.331792 3.832822 40 H 6.972940 2.577324 2.611576 5.841840 5.044373 41 H 8.347117 5.199729 2.601012 4.762146 5.369099 42 H 5.780849 3.093401 5.749196 4.832941 2.128631 43 H 2.449393 6.824939 11.106637 6.073505 6.613418 44 H 7.958252 6.126448 6.627520 4.578579 3.128744 45 H 4.435290 8.713692 12.651302 6.959317 8.009206 46 H 4.893370 7.393344 10.047595 3.846695 5.986883 47 H 6.780742 10.862265 14.484375 8.413391 9.692615 48 H 7.109458 9.856493 12.292796 6.111076 8.123672 6 7 8 9 10 6 N 0.000000 7 N 5.117073 0.000000 8 N 6.985234 2.255318 0.000000 9 N 7.602977 10.709120 12.825149 0.000000 10 C 3.191220 2.945104 4.383111 10.308131 0.000000 11 C 2.483688 4.438988 5.825828 10.025358 1.556551 12 C 3.571957 2.419622 3.596780 10.385305 1.549793 13 C 4.631440 3.311420 4.125875 11.733492 1.531781 14 C 3.005309 5.365019 6.865251 10.069505 2.546783 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297954 12.858972 2.570163 17 C 5.440811 3.592124 4.418190 12.085073 2.544934 18 C 1.375826 5.982591 7.793711 6.859202 4.382407 19 C 6.832234 5.042153 4.744898 14.146687 3.860733 20 C 6.783160 4.579374 4.853463 13.434367 3.840038 21 C 6.065494 2.199277 1.324123 12.360923 3.507297 22 C 2.314960 6.420929 7.943118 7.768010 4.753079 23 C 7.360826 5.196046 4.986851 14.384303 4.326838 24 C 2.448989 6.709363 8.678383 5.391739 5.484816 25 C 6.430946 1.323532 1.353616 11.833067 4.039380 26 C 3.734769 7.909885 9.799268 4.832232 6.781740 27 C 2.828021 6.495816 8.631985 4.832472 5.530508 28 C 4.870191 8.771887 10.743095 3.509821 7.876742 29 C 4.212129 7.515952 9.685817 3.509862 6.824093 30 C 5.063493 8.598320 10.693773 2.592089 7.897761 31 C 6.457886 9.732973 11.845794 1.163537 9.213995 32 H 3.327940 4.925403 5.933579 10.930004 2.141519 33 H 2.999390 2.717556 4.209043 9.418605 2.165580 34 H 4.022858 3.298845 3.917526 11.048521 2.202771 35 H 2.764396 5.292330 7.051435 9.268794 2.819096 36 H 4.039519 5.460198 6.747554 11.021599 2.763156 37 H 3.252144 6.374533 7.830174 10.137792 3.497060 38 H 3.752379 1.945244 4.033687 9.615334 1.929747 39 H 5.199070 3.496012 4.751687 11.357905 2.709196 40 H 7.576655 5.867246 5.274375 15.005363 4.724257 41 H 7.518835 5.168707 5.456833 13.820770 4.711593 42 H 6.403135 3.227062 2.154185 12.973293 3.908272 43 H 3.358843 7.255810 8.682591 7.738159 5.766178 44 H 7.142378 2.102567 2.149676 12.020169 4.873405 45 H 4.093863 8.330807 10.071799 5.636195 7.082079 46 H 2.452320 5.728156 7.917370 5.653416 4.738563 47 H 5.836967 9.733196 11.646049 3.491064 8.862119 48 H 4.845926 7.644642 9.863805 3.491078 7.148777 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892061 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827715 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890578 18 C 3.665178 4.404079 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851566 5.829178 20 C 4.740727 4.792097 2.440267 4.674965 6.151930 21 C 4.803780 2.523864 3.402088 5.991579 5.401064 22 C 3.912915 4.503779 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183383 6.522071 24 C 4.924542 5.527722 6.982608 5.318042 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153966 6.680276 8.288285 6.583077 4.722115 27 C 5.200669 5.763182 6.971311 5.365795 4.115782 28 C 7.344225 7.807082 9.382640 7.655734 5.970266 29 C 6.562280 7.035340 8.236751 6.632495 5.501300 30 C 7.522331 7.964574 9.362869 7.679875 6.298507 31 C 8.895493 9.287300 10.656641 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154754 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861018 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733404 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745978 3.881370 2.131164 3.614703 4.907394 40 H 5.161763 5.049966 3.426967 5.636363 6.479504 41 H 5.623912 5.704604 3.426535 5.379796 7.007021 42 H 4.969453 2.862398 3.711562 6.238418 5.568325 43 H 4.949660 5.364128 7.153279 5.830691 3.498204 44 H 6.419488 4.448451 4.798544 7.183226 6.978360 45 H 6.339645 6.867119 8.570012 6.883381 4.849149 46 H 4.546974 5.148443 6.111417 4.615990 3.709016 47 H 8.285555 8.718980 10.374762 8.627703 6.868252 48 H 7.027575 7.462972 8.476422 6.967907 6.135404 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751688 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439896 4.090437 6.840387 4.147339 4.709938 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387633 8.613851 1.388699 1.387839 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602944 4.080657 7.279560 5.198223 4.728678 26 C 9.106648 9.076561 2.508199 10.473416 10.449422 27 C 8.053481 7.460817 2.478564 9.350558 8.835529 28 C 10.293003 10.057131 3.777475 11.649524 11.440033 29 C 9.369776 8.619516 3.758545 10.646588 9.979893 30 C 10.414182 9.856197 4.267153 11.731556 11.230808 31 C 11.753771 11.065042 5.695679 13.054211 12.426723 32 H 2.755099 3.857030 4.315345 3.989169 4.830320 33 H 4.123340 4.468694 3.612836 5.446799 5.718615 34 H 2.909148 4.161199 4.713754 4.189095 5.155992 35 H 4.550847 3.809548 4.075211 5.572537 4.968502 36 H 3.362125 2.986568 5.339830 4.148946 3.837234 37 H 4.552751 4.616872 4.323532 5.521848 5.572834 38 H 3.982394 2.866163 4.858448 5.029615 4.178625 39 H 3.355147 1.084345 6.524351 3.870427 2.149184 40 H 2.154288 3.869944 8.651566 1.083857 3.414801 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348083 4.591109 7.109969 3.980726 5.090019 43 H 7.567349 8.279029 2.219691 8.921954 9.548459 44 H 5.483710 4.605623 7.994930 5.958427 5.140002 45 H 9.245809 9.484223 2.740925 10.618047 10.833729 46 H 7.274648 6.488053 2.666038 8.525524 7.850903 47 H 11.234359 11.094297 4.655296 12.600710 12.476576 48 H 9.697072 8.688942 4.628185 10.915306 10.011836 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711902 8.835110 0.000000 24 C 7.860288 2.536344 9.745381 0.000000 25 C 2.089828 7.649766 5.229729 8.000317 0.000000 26 C 8.956483 3.029918 11.059130 1.403617 9.169641 27 C 7.983267 3.768197 9.669926 1.403621 7.768608 28 C 10.003527 4.411548 12.148269 2.425143 10.004861 29 C 9.139137 4.951280 10.892457 2.426007 8.733096 30 C 10.088707 5.212539 12.075889 2.799650 9.808980 31 C 11.324056 6.617389 13.335235 4.228202 10.894848 32 H 4.797873 4.233763 4.857154 5.688929 5.924621 33 H 3.247276 3.775305 6.101355 4.631371 3.889952 34 H 2.645771 4.497634 5.139724 5.981843 4.132603 35 H 6.304829 4.871552 5.719319 4.864153 6.452137 36 H 5.961848 5.803181 4.322927 6.375290 6.415504 37 H 6.876197 4.697746 5.948902 5.370397 7.496885 38 H 3.671093 5.579708 5.075966 5.536580 3.129197 39 H 4.554384 7.206555 3.375023 7.310003 4.103269 40 H 4.637733 8.530777 2.164090 9.965467 5.932837 41 H 5.519945 9.390090 2.146725 9.746128 5.204042 42 H 1.080769 6.922606 4.803429 8.247869 3.149725 43 H 7.584460 1.081201 9.808003 2.945849 8.443439 44 H 3.135173 8.478645 5.778311 8.578895 1.081216 45 H 9.135465 2.738620 11.322614 2.164558 9.573112 46 H 7.325221 4.029012 8.748689 2.148149 7.001346 47 H 10.886394 5.076621 13.148530 3.409852 10.947193 48 H 9.441453 5.892842 11.027408 3.411071 8.806573 26 27 28 29 30 26 C 0.000000 27 C 2.417987 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810321 6.134418 8.076448 7.512780 8.386297 33 H 5.731909 4.911252 6.825838 6.150510 7.008369 34 H 7.024883 6.428230 8.244713 7.741104 8.563282 35 H 6.187809 4.660855 7.125685 5.841492 6.979801 36 H 7.661140 6.340379 8.715522 7.574416 8.680379 37 H 6.510377 5.573808 7.606906 6.818072 7.743781 38 H 6.874915 5.163917 7.722069 6.239943 7.448548 39 H 8.704091 6.881617 9.575461 7.946370 9.241529 40 H 11.150002 10.190673 12.375509 11.514747 12.545679 41 H 11.133082 9.363960 12.047917 10.426416 11.729347 42 H 9.279406 8.531229 10.408379 9.745042 10.622629 43 H 2.927563 4.311145 4.259440 5.312237 5.292619 44 H 9.750894 8.196828 10.477828 9.042827 10.155980 45 H 1.085282 3.406924 2.133551 3.878259 3.390363 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323243 3.300971 0.000000 34 H 9.926230 2.578028 1.778472 0.000000 35 H 8.219057 3.061663 4.289572 4.727716 0.000000 36 H 9.955290 2.501189 4.743112 4.520030 1.775664 37 H 9.049643 2.483864 4.905994 4.855765 1.774300 38 H 8.613740 4.033237 2.566724 3.473949 3.486973 39 H 10.381277 4.310386 4.507694 4.621276 3.491041 40 H 13.895327 4.521075 6.125988 4.662504 6.452588 41 H 12.859459 5.808581 6.569948 6.159439 5.525960 42 H 11.905799 4.726944 3.641032 2.544233 6.711968 43 H 6.626641 5.172323 4.590777 5.263125 5.934271 44 H 11.147525 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842641 5.943554 7.047784 6.647639 46 H 4.597639 5.563064 4.413079 5.915979 3.817540 47 H 2.673705 8.957231 7.720740 9.090646 8.141798 48 H 2.673387 8.041612 6.637176 8.267262 6.066445 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821908 0.000000 39 H 3.133982 4.672332 2.394605 0.000000 40 H 4.961073 6.180687 6.006823 4.954207 0.000000 41 H 4.505255 6.274437 4.731558 2.501090 4.303193 42 H 6.195814 7.016116 4.496699 5.224844 4.234383 43 H 6.849190 5.674888 6.556684 8.261254 9.376084 44 H 7.091687 8.242647 3.647940 4.459926 6.724310 45 H 7.970137 6.712331 7.409612 9.223252 11.207161 46 H 5.513726 4.974442 4.242980 5.854087 9.416314 47 H 9.700422 8.515527 8.757601 10.637853 13.290390 48 H 7.821923 7.237651 6.324870 7.910473 11.839997 41 42 43 44 45 41 H 0.000000 42 H 5.989748 0.000000 43 H 10.432982 7.587227 0.000000 44 H 5.409187 4.166874 9.274840 0.000000 45 H 11.589710 9.337896 2.281237 10.236730 0.000000 46 H 8.334679 7.935811 4.777587 7.401048 4.298879 47 H 13.105072 11.246658 4.716162 11.429321 2.459447 48 H 10.351903 10.136444 6.332078 8.995982 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307676 0.000000 Symmetry turned off 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 0.0628035 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1701280828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1158695552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 814. 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 3.11D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 720. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001298 -0.000001596 -0.000001369 2 9 0.000000903 -0.000001219 0.000001154 3 9 -0.000000599 0.000000901 0.000002700 4 8 -0.000000530 0.000000775 0.000000668 5 7 0.000000288 -0.000000255 0.000002328 6 7 0.000000041 -0.000000169 -0.000001442 7 7 -0.000000306 0.000000199 0.000002677 8 7 0.000000086 -0.000000575 0.000004238 9 7 -0.000000884 0.000001208 -0.000003356 10 6 -0.000000069 0.000000087 0.000000510 11 6 0.000000210 -0.000000311 -0.000000595 12 6 0.000000476 -0.000000807 0.000001232 13 6 -0.000000151 0.000000229 0.000001220 14 6 -0.000000382 0.000000625 -0.000001227 15 6 0.000000379 -0.000000713 -0.000001227 16 6 0.000000187 -0.000000343 0.000001156 17 6 -0.000000826 0.000001129 0.000001463 18 6 0.000000767 -0.000000557 -0.000001769 19 6 0.000000006 -0.000000170 0.000001757 20 6 -0.000000979 0.000001335 0.000002047 21 6 0.000000550 -0.000001045 0.000003246 22 6 0.000001068 -0.000001694 -0.000001960 23 6 -0.000000547 0.000000631 0.000002284 24 6 0.000000187 -0.000000287 -0.000002237 25 6 0.000000207 0.000000177 0.000003506 26 6 0.000000468 -0.000000772 -0.000002809 27 6 -0.000000379 0.000000510 -0.000001779 28 6 0.000000355 -0.000000355 -0.000003087 29 6 -0.000000743 0.000000972 -0.000002307 30 6 -0.000000438 0.000000431 -0.000002706 31 6 -0.000000267 0.000000995 -0.000003312 32 1 0.000000522 -0.000000724 -0.000000588 33 1 0.000000575 -0.000000839 0.000000869 34 1 0.000000978 -0.000001327 0.000001142 35 1 -0.000000745 0.000001061 -0.000001328 36 1 -0.000000594 0.000000836 -0.000000897 37 1 -0.000000214 0.000000356 -0.000002094 38 1 -0.000000611 0.000000814 0.000001266 39 1 -0.000001203 0.000001616 0.000001333 40 1 0.000000474 -0.000000681 0.000001987 41 1 -0.000001451 0.000002006 0.000002296 42 1 0.000001053 -0.000001533 0.000003075 43 1 0.000001531 -0.000002132 -0.000002203 44 1 -0.000000622 0.000000770 0.000004229 45 1 0.000001088 -0.000001388 -0.000003048 46 1 -0.000000653 0.000000913 -0.000001460 47 1 0.000000607 -0.000000704 -0.000003585 48 1 -0.000001110 0.000001621 -0.000001997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000055 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 DE= -2.27D-12 DEPred=-9.21D-12 R= 2.47D-01 Trust test= 2.47D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.14244401D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91267 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26707 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 -0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 -0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00001 -0.00001 0.02242 D103 0.00783 0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00001 -0.00001 -3.12120 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00001 0.00001 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D114 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.205741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632783 2.627174 2 9 0 -3.562663 -1.018516 1.751298 3 9 0 -6.953582 -0.906303 -1.481013 4 8 0 -0.769906 0.275818 -1.203401 5 7 0 -2.139055 1.986197 0.764155 6 7 0 1.556394 -1.068326 0.257606 7 7 0 -1.855463 2.696752 -0.349151 8 7 0 -3.726685 3.486139 0.631593 9 7 0 8.613814 0.927528 -1.746051 10 6 0 -1.497874 -0.216068 -0.101648 11 6 0 -0.873038 -1.582423 0.305175 12 6 0 -1.382073 0.793756 1.068268 13 6 0 -2.971753 -0.418642 -0.466335 14 6 0 -0.802256 -2.536131 -0.888748 15 6 0 0.489376 -1.405797 0.914326 16 6 0 -3.934346 -0.803642 0.467645 17 6 0 -3.417766 -0.208004 -1.772169 18 6 0 2.655994 -0.964093 1.077920 19 6 0 -5.274481 -0.974184 0.158665 20 6 0 -4.752305 -0.367950 -2.134258 21 6 0 -3.261223 2.458861 1.325384 22 6 0 2.411948 -1.233480 2.402318 23 6 0 -5.660313 -0.748650 -1.156155 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836354 3.584686 -0.383237 26 6 0 5.139642 -0.644930 1.221771 27 6 0 3.983059 -0.109439 -0.833033 28 6 0 6.342572 -0.258778 0.652486 29 6 0 5.180602 0.277871 -1.414174 30 6 0 6.368008 0.206157 -0.671386 31 6 0 7.605754 0.603561 -1.263685 32 1 0 -1.530974 -2.008814 1.069280 33 1 0 -0.331599 1.063820 1.198899 34 1 0 -1.765743 0.383474 2.000971 35 1 0 -0.133827 -2.135135 -1.652081 36 1 0 -1.794014 -2.674789 -1.327222 37 1 0 -0.424406 -3.511138 -0.570269 38 1 0 -0.985535 1.225450 -1.277853 39 1 0 -2.686366 0.083523 -2.517736 40 1 0 -5.988707 -1.269886 0.918394 41 1 0 -5.088728 -0.202483 -3.152006 42 1 0 -3.687355 2.035974 2.224072 43 1 0 3.095247 -1.209113 3.239876 44 1 0 -2.900795 4.328135 -1.165644 45 1 0 5.137249 -1.017193 2.241208 46 1 0 3.057632 -0.056185 -1.396376 47 1 0 7.264179 -0.319447 1.222292 48 1 0 5.204286 0.637545 -2.437909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545594 4.266736 6.301772 0.000000 5 N 4.998326 3.468344 6.048719 2.944697 0.000000 6 N 2.562171 5.332762 8.687275 3.058258 4.821104 7 N 5.869741 4.596698 6.344599 2.787310 1.350838 8 N 7.094568 4.644626 5.845470 4.734543 2.188142 9 N 9.345224 12.817377 15.677277 9.421964 11.092616 10 C 3.815760 2.888024 5.669552 1.409166 2.451672 11 C 2.840275 3.105374 6.373430 2.395725 3.814251 12 C 3.593717 2.916477 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423565 2.826790 14 C 3.952753 4.110091 6.391082 2.829683 4.997056 15 C 1.749179 4.155663 7.834843 2.983017 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330794 17 C 6.233268 3.618390 3.615853 2.751134 3.589227 18 C 2.536732 6.255246 9.944618 4.298674 5.638720 19 C 6.554762 2.338538 2.347879 4.869180 4.354465 20 C 7.394405 4.115340 2.358427 4.140100 4.557617 21 C 5.884007 3.516307 5.730071 4.167384 1.340765 22 C 1.712524 6.013819 10.143986 5.040177 5.810467 23 C 7.505984 3.595308 1.342733 4.996783 4.854506 24 C 3.975731 7.623873 11.078869 5.079830 6.603969 25 C 7.016540 5.125742 6.190773 3.986413 2.087559 26 C 4.702747 8.726401 12.394330 6.453836 7.753172 27 C 4.966852 8.027647 10.984762 4.782915 6.665057 28 C 6.077124 9.994913 13.481796 7.370038 8.774417 29 C 6.285557 9.388585 12.192013 5.954241 7.825655 30 C 6.759504 10.295021 13.392454 7.158053 8.809055 31 C 8.184050 11.681387 14.639030 8.382287 10.049136 32 H 2.797427 2.360847 6.092963 3.311170 4.052527 33 H 3.241501 3.883432 7.410397 2.565952 2.075255 34 H 3.293370 2.292779 6.379765 3.357273 2.058591 35 H 4.400757 4.958502 6.931692 2.533496 5.181169 36 H 4.822407 3.917735 5.456403 3.125733 5.120322 37 H 3.893472 4.631577 7.088354 3.855031 5.911125 38 H 5.145112 4.566479 6.340602 0.976647 2.465591 39 H 6.426989 4.495224 4.501521 2.331795 3.832822 40 H 6.972948 2.577325 2.611576 5.841840 5.044371 41 H 8.347111 5.199728 2.601012 4.762148 5.369097 42 H 5.780825 3.093375 5.749164 4.832931 2.128630 43 H 2.449391 6.824952 11.106640 6.073479 6.613405 44 H 7.958214 6.126441 6.627509 4.578579 3.128744 45 H 4.435290 8.713696 12.651301 6.959288 8.009160 46 H 4.893373 7.393391 10.047600 3.846754 5.987050 47 H 6.780743 10.862277 14.484371 8.413374 9.692611 48 H 7.109462 9.856541 12.292798 6.111124 8.123838 6 7 8 9 10 6 N 0.000000 7 N 5.117102 0.000000 8 N 6.985266 2.255318 0.000000 9 N 7.602977 10.709214 12.825272 0.000000 10 C 3.191232 2.945106 4.383101 10.308158 0.000000 11 C 2.483687 4.438991 5.825819 10.025356 1.556551 12 C 3.571990 2.419622 3.596778 10.385377 1.549793 13 C 4.631447 3.311422 4.125855 11.733508 1.531781 14 C 3.005297 5.365023 6.865235 10.069472 2.546783 15 C 1.297573 4.891375 6.464220 8.861631 2.529194 16 C 5.501127 4.152309 4.297933 12.858994 2.570162 17 C 5.440810 3.592127 4.418166 12.085075 2.544934 18 C 1.375826 5.982605 7.793739 6.859203 4.382413 19 C 6.832240 5.042155 4.744872 14.146702 3.860733 20 C 6.783157 4.579377 4.853434 13.434363 3.840038 21 C 6.065528 2.199277 1.324123 12.361036 3.507287 22 C 2.314959 6.420911 7.943115 7.768015 4.753071 23 C 7.360827 5.196050 4.986822 14.384306 4.326838 24 C 2.448988 6.709402 8.678437 5.391741 5.484828 25 C 6.430975 1.323532 1.353617 11.833179 4.039376 26 C 3.734774 7.909875 9.799275 4.832232 6.781738 27 C 2.828013 6.495937 8.632118 4.832473 5.530545 28 C 4.870194 8.771899 10.743127 3.509821 7.876747 29 C 4.212123 7.516081 9.685964 3.509863 6.824130 30 C 5.063493 8.598394 10.693870 2.592090 7.897783 31 C 6.457885 9.733060 11.845906 1.163537 9.214020 32 H 3.327939 4.925403 5.933567 10.930001 2.141519 33 H 2.999433 2.717552 4.209047 9.418690 2.165580 34 H 4.022890 3.298845 3.917527 11.048592 2.202773 35 H 2.764387 5.292333 7.051419 9.268763 2.819093 36 H 4.039510 5.460206 6.747533 11.021570 2.763158 37 H 3.252120 6.374537 7.830160 10.137734 3.497060 38 H 3.752392 1.945248 4.033683 9.615377 1.929747 39 H 5.199067 3.496015 4.751666 11.357901 2.709197 40 H 7.576663 5.867247 5.274350 15.005383 4.724256 41 H 7.518829 5.168710 5.456804 13.820756 4.711592 42 H 6.403169 3.227062 2.154185 12.973407 3.908259 43 H 3.358842 7.255786 8.682586 7.738171 5.766167 44 H 7.142406 2.102567 2.149676 12.020284 4.873403 45 H 4.093875 8.330749 10.071752 5.636194 7.082064 46 H 2.452305 5.728337 7.917554 5.653418 4.738620 47 H 5.836972 9.733179 11.646051 3.491064 8.862115 48 H 4.845917 7.644822 9.864004 3.491080 7.148827 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529712 3.905669 3.060867 0.000000 15 C 1.502809 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560902 3.635334 1.395886 3.611302 4.890575 18 C 3.665179 4.404101 5.861209 4.277683 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829182 20 C 4.740726 4.792097 2.440266 4.674953 6.151927 21 C 4.803772 2.523864 3.402069 5.991564 5.401068 22 C 3.912915 4.503773 6.154459 4.781121 2.437231 23 C 5.074314 5.062649 2.795194 5.183369 6.522071 24 C 4.924541 5.527762 6.982615 5.318029 3.578032 25 C 5.570237 3.465702 4.006480 6.469738 6.135884 26 C 6.153971 6.680280 8.288283 6.583090 4.722119 27 C 5.200662 5.763276 6.971333 5.365741 4.115778 28 C 7.344229 7.807102 9.382642 7.655736 5.970269 29 C 6.562273 7.035436 8.236773 6.632441 5.501296 30 C 7.522330 7.964635 9.362882 7.679848 6.298507 31 C 8.895492 9.287368 10.656656 8.982921 7.708702 32 H 1.094781 2.806523 2.638674 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861022 4.219345 3.076987 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007906 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745979 3.881371 2.131165 3.614700 4.907389 40 H 5.161762 5.049967 3.426967 5.636348 6.479510 41 H 5.623911 5.704604 3.426534 5.379786 7.007016 42 H 4.969441 2.862396 3.711538 6.238396 5.568330 43 H 4.949659 5.364118 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798537 7.183222 6.978360 45 H 6.339658 6.867087 8.570004 6.883423 4.849160 46 H 4.546960 5.148577 6.111451 4.615901 3.709007 47 H 8.285561 8.718980 10.374758 8.627720 6.868257 48 H 7.027563 7.463096 8.476453 6.967830 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751684 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096688 2.428515 0.000000 21 C 3.439875 4.090417 6.840417 4.147317 4.709916 22 C 6.648546 7.243169 1.373374 8.011392 8.523859 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709733 1.467738 9.232395 9.085558 25 C 4.602935 4.080646 7.279579 5.198213 4.728665 26 C 9.106654 9.076552 2.508200 10.473421 10.449414 27 C 8.053507 7.460824 2.478564 9.350577 8.835530 28 C 10.293011 10.057123 3.777476 11.649531 11.440024 29 C 9.369802 8.619523 3.758545 10.646606 9.979892 30 C 10.414201 9.856197 4.267154 11.731570 11.230803 31 C 11.753792 11.065043 5.695681 13.054226 12.426719 32 H 2.755104 3.857037 4.315347 3.989175 4.830327 33 H 4.123341 4.468692 3.612863 5.446800 5.718614 34 H 2.909153 4.161203 4.713780 4.189100 5.155996 35 H 4.550830 3.809529 4.075211 5.572515 4.968478 36 H 3.362106 2.986566 5.339828 4.148923 3.837225 37 H 4.552744 4.616868 4.323520 5.521839 5.572827 38 H 3.982394 2.866162 4.858446 5.029615 4.178625 39 H 3.355148 1.084345 6.524343 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414800 41 H 3.846539 2.167048 8.857372 3.404493 1.084607 42 H 3.348053 4.591084 7.110003 3.980693 5.089990 43 H 7.567355 8.279019 2.219692 8.921961 9.548452 44 H 5.483702 4.605614 7.994946 5.958419 5.139991 45 H 9.245808 9.484211 2.740928 10.618048 10.833720 46 H 7.274683 6.488069 2.666036 8.525548 7.850909 47 H 11.234363 11.094285 4.655297 12.600713 12.476565 48 H 9.697106 8.688955 4.628184 10.915329 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854053 0.000000 23 C 4.711878 8.835111 0.000000 24 C 7.860343 2.536345 9.745383 0.000000 25 C 2.089828 7.649753 5.229718 8.000362 0.000000 26 C 8.956494 3.029916 11.059128 1.403617 9.169636 27 C 7.983392 3.768203 9.669934 1.403621 7.768737 28 C 10.003561 4.411548 12.148267 2.425144 10.004880 29 C 9.139273 4.951286 10.892464 2.426007 8.733239 30 C 10.088798 5.212544 12.075892 2.799652 9.809066 31 C 11.324160 6.617395 13.335238 4.228204 10.894950 32 H 4.797861 4.233765 4.857161 5.688928 5.924616 33 H 3.247281 3.775295 6.101354 4.631420 3.889951 34 H 2.645771 4.497636 5.139730 5.981883 4.132604 35 H 6.304816 4.871560 5.719294 4.864143 6.452130 36 H 5.961827 5.803185 4.322909 6.375279 6.415498 37 H 6.876185 4.697755 5.948893 5.370369 7.496880 38 H 3.671090 5.579684 5.075966 5.536593 3.129196 39 H 4.554367 7.206541 3.375023 7.309995 4.103258 40 H 4.637711 8.530789 2.164090 9.965481 5.932828 41 H 5.519923 9.390080 2.146725 9.746118 5.204029 42 H 1.080769 6.922615 4.803397 8.247926 3.149725 43 H 7.584460 1.081201 9.808004 2.945854 8.443421 44 H 3.135173 8.478629 5.778302 8.578937 1.081216 45 H 9.135427 2.738613 11.322612 2.164559 9.573054 46 H 7.325391 4.029020 8.748701 2.148149 7.001533 47 H 10.886401 5.076619 13.148526 3.409852 10.947181 48 H 9.441632 5.892850 11.027418 3.411072 8.806771 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451547 1.428553 32 H 6.810327 6.134410 8.076452 7.512772 8.386295 33 H 5.731912 4.911370 6.825862 6.150628 7.008444 34 H 7.024892 6.428318 8.244736 7.741194 8.563343 35 H 6.187827 4.660798 7.125692 5.841435 6.979776 36 H 7.661154 6.340332 8.715526 7.574367 8.680356 37 H 6.510390 5.573720 7.606903 6.817983 7.743733 38 H 6.874898 5.163983 7.722065 6.240011 7.448580 39 H 8.704076 6.881619 9.575447 7.946371 9.241522 40 H 11.150011 10.190694 12.375520 11.514769 12.545697 41 H 11.133069 9.363953 12.047902 10.426406 11.729334 42 H 9.279425 8.531350 10.408420 9.745174 10.622722 43 H 2.927559 4.311158 4.259442 5.312251 5.292629 44 H 9.750884 8.196959 10.477843 9.042975 10.156067 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878424 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323324 3.300967 0.000000 34 H 9.926297 2.578024 1.778471 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520027 1.775663 37 H 9.049588 2.483867 4.905998 4.855766 1.774300 38 H 8.613779 4.033237 2.566721 3.473950 3.486974 39 H 10.381272 4.310393 4.507692 4.621280 3.491025 40 H 13.895346 4.521080 6.125989 4.662509 6.452567 41 H 12.859446 5.808589 6.569945 6.159443 5.525936 42 H 11.905904 4.726926 3.641038 2.544233 6.711950 43 H 6.626653 5.172324 4.590761 5.263122 5.934280 44 H 11.147629 6.857712 4.779914 5.184220 7.047453 45 H 4.583081 6.842655 5.943511 7.047758 6.647687 46 H 4.597640 5.563050 4.413247 5.916097 3.817437 47 H 2.673705 8.957237 7.720740 9.090651 8.141820 48 H 2.673388 8.041599 6.637326 8.267376 6.066360 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133991 4.672332 2.394605 0.000000 40 H 4.961048 6.180678 6.006824 4.954207 0.000000 41 H 4.505249 6.274430 4.731558 2.501088 4.303193 42 H 6.195782 7.016098 4.496694 5.224824 4.234350 43 H 6.849195 5.674899 6.556657 8.261238 9.376097 44 H 7.091686 8.242644 3.647940 4.459917 6.724303 45 H 7.970177 6.712389 7.409569 9.223235 11.207167 46 H 5.513650 4.974308 4.243092 5.854099 9.416341 47 H 9.700439 8.515545 8.757580 10.637835 13.290398 48 H 7.821853 7.237529 6.324970 7.910480 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989720 0.000000 43 H 10.432973 7.587235 0.000000 44 H 5.409176 4.166875 9.274818 0.000000 45 H 11.589699 9.337867 2.281216 10.236666 0.000000 46 H 8.334676 7.935969 4.777603 7.401240 4.298879 47 H 13.105056 11.246674 4.716158 11.429303 2.459445 48 H 10.351895 10.136614 6.332096 8.996191 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1697085749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1154499770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 1663. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 5 cycles NFock= 5 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 0.000001215 -0.000001914 -0.000001591 2 9 0.000000758 -0.000001201 0.000000943 3 9 -0.000000742 0.000000854 0.000002690 4 8 -0.000000638 0.000000756 0.000000394 5 7 0.000000269 -0.000000838 0.000002359 6 7 0.000000288 -0.000000175 -0.000001450 7 7 0.000000013 0.000000134 0.000002605 8 7 0.000000348 -0.000000431 0.000003946 9 7 -0.000000798 0.000001235 -0.000003438 10 6 0.000000052 -0.000000102 0.000000777 11 6 0.000000112 -0.000000046 -0.000000623 12 6 0.000000566 -0.000000601 0.000001154 13 6 -0.000000227 0.000000337 0.000000937 14 6 -0.000000372 0.000000384 -0.000001334 15 6 0.000000480 -0.000000490 -0.000000779 16 6 0.000000171 -0.000000423 0.000001538 17 6 -0.000000808 0.000001102 0.000001536 18 6 0.000000200 -0.000000864 -0.000001943 19 6 0.000000250 -0.000000180 0.000001993 20 6 -0.000001044 0.000001314 0.000002025 21 6 0.000000811 -0.000000806 0.000003116 22 6 0.000001213 -0.000001445 -0.000001752 23 6 -0.000000455 0.000000779 0.000002046 24 6 0.000000415 -0.000000303 -0.000002151 25 6 -0.000000614 0.000000277 0.000004019 26 6 0.000000804 -0.000000736 -0.000002800 27 6 -0.000000380 0.000000709 -0.000002192 28 6 0.000000226 -0.000000418 -0.000003108 29 6 -0.000000510 0.000000951 -0.000002069 30 6 -0.000000210 0.000000568 -0.000003011 31 6 -0.000000941 0.000000821 -0.000002936 32 1 0.000000579 -0.000000744 -0.000000579 33 1 0.000000531 -0.000000743 0.000000914 34 1 0.000000884 -0.000001393 0.000001045 35 1 -0.000000728 0.000001101 -0.000001304 36 1 -0.000000562 0.000000842 -0.000000879 37 1 -0.000000233 0.000000383 -0.000002078 38 1 -0.000000595 0.000000846 0.000001333 39 1 -0.000001118 0.000001611 0.000001382 40 1 0.000000439 -0.000000693 0.000002015 41 1 -0.000001490 0.000002004 0.000002248 42 1 0.000000995 -0.000001443 0.000003053 43 1 0.000001601 -0.000002078 -0.000002242 44 1 -0.000000544 0.000000671 0.000004230 45 1 0.000001031 -0.000001465 -0.000003022 46 1 -0.000000628 0.000000945 -0.000001429 47 1 0.000000566 -0.000000752 -0.000003579 48 1 -0.000001181 0.000001657 -0.000002012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001468 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 0.000000062 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= 7.23D-11 DEPred=-4.21D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.62949604D-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: 0.60590 0.39410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 -0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 0.00000 2.55271 R8 2.73026 -0.00000 -0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 -0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 -0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 0.00000 2.50223 R14 2.55796 -0.00000 -0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 0.00000 -0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 -0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 -0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 0.00000 -0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 -0.00000 -0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 -0.00000 -0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 -0.00000 0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 -0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 -0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 -0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 -0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 -0.00000 -0.00000 -0.00000 -0.00000 1.85975 A3 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A4 1.91268 -0.00000 -0.00000 0.00000 -0.00000 1.91268 A5 2.26707 0.00000 0.00000 0.00000 0.00000 2.26708 A6 1.95537 -0.00000 -0.00000 -0.00000 -0.00000 1.95537 A7 1.79110 -0.00000 -0.00000 -0.00000 -0.00000 1.79110 A8 1.79066 -0.00000 -0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90092 0.00000 0.00000 0.00000 0.00000 1.90092 A11 1.93594 -0.00000 -0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A13 1.90963 0.00000 0.00000 0.00000 0.00000 1.90963 A14 1.91536 -0.00000 -0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 -0.00000 0.00000 0.00000 0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92590 -0.00000 -0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 -0.00000 -0.00000 -0.00000 1.90682 A20 1.88357 -0.00000 -0.00000 -0.00000 -0.00000 1.88357 A21 1.91743 0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88251 0.00000 -0.00000 -0.00000 -0.00000 1.88251 A24 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90663 0.00000 0.00000 0.00000 0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 0.00000 0.00000 -0.00000 0.00000 2.03462 A30 1.92333 -0.00000 -0.00000 -0.00000 -0.00000 1.92333 A31 1.92853 0.00000 0.00000 -0.00000 0.00000 1.92853 A32 1.92272 -0.00000 -0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A34 1.89643 0.00000 0.00000 0.00000 0.00000 1.89644 A35 1.89370 0.00000 0.00000 0.00000 0.00000 1.89370 A36 1.98367 0.00000 0.00000 0.00000 0.00000 1.98367 A37 2.12105 0.00000 -0.00000 0.00000 0.00000 2.12105 A38 2.17842 -0.00000 -0.00000 -0.00000 -0.00000 2.17841 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04593 -0.00000 -0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 -0.00000 -0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05813 -0.00000 -0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 0.00000 0.00000 0.00000 0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 0.00000 2.07479 A47 2.20618 -0.00000 -0.00000 -0.00000 -0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A50 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 -0.00000 -0.00000 -0.00000 -0.00000 2.06627 A52 2.12225 0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A54 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 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-0.00048 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 -0.00000 0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00226 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 0.000028 0.000004 NO Predicted change in Energy=-1.698623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632811 2.627170 2 9 0 -3.562658 -1.018502 1.751306 3 9 0 -6.953592 -0.906295 -1.480988 4 8 0 -0.769909 0.275796 -1.203418 5 7 0 -2.139038 1.986197 0.764133 6 7 0 1.556390 -1.068330 0.257607 7 7 0 -1.855450 2.696740 -0.349182 8 7 0 -3.726651 3.486157 0.631576 9 7 0 8.613800 0.927577 -1.746030 10 6 0 -1.497873 -0.216078 -0.101656 11 6 0 -0.873042 -1.582433 0.305175 12 6 0 -1.382061 0.793754 1.068252 13 6 0 -2.971755 -0.418648 -0.466334 14 6 0 -0.802262 -2.536148 -0.888743 15 6 0 0.489373 -1.405808 0.914326 16 6 0 -3.934346 -0.803636 0.467653 17 6 0 -3.417773 -0.208017 -1.772168 18 6 0 2.655990 -0.964104 1.077920 19 6 0 -5.274482 -0.974172 0.158682 20 6 0 -4.752315 -0.367959 -2.134249 21 6 0 -3.261193 2.458880 1.325371 22 6 0 2.411947 -1.233503 2.402316 23 6 0 -5.660320 -0.748646 -1.156139 24 6 0 3.943141 -0.572107 0.491545 25 6 0 -2.836331 3.584686 -0.383264 26 6 0 5.139640 -0.644961 1.221764 27 6 0 3.983047 -0.109398 -0.833016 28 6 0 6.342569 -0.258796 0.652483 29 6 0 5.180589 0.277925 -1.414152 30 6 0 6.367998 0.206181 -0.671373 31 6 0 7.605742 0.603600 -1.263667 32 1 0 -1.530980 -2.008817 1.069282 33 1 0 -0.331585 1.063813 1.198878 34 1 0 -1.765731 0.383481 2.000958 35 1 0 -0.133830 -2.135160 -1.652076 36 1 0 -1.794021 -2.674803 -1.327218 37 1 0 -0.424419 -3.511156 -0.570257 38 1 0 -0.985533 1.225429 -1.277874 39 1 0 -2.686375 0.083500 -2.517740 40 1 0 -5.988707 -1.269864 0.918416 41 1 0 -5.088742 -0.202498 -3.151997 42 1 0 -3.687320 2.036006 2.224067 43 1 0 3.095248 -1.209141 3.239873 44 1 0 -2.900772 4.328127 -1.165677 45 1 0 5.137252 -1.017259 2.241188 46 1 0 3.057616 -0.056121 -1.396351 47 1 0 7.264180 -0.319489 1.222281 48 1 0 5.204267 0.637632 -2.437875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545608 4.266737 6.301771 0.000000 5 N 4.998344 3.468346 6.048720 2.944697 0.000000 6 N 2.562171 5.332754 8.687276 3.058257 4.821088 7 N 5.869760 4.596698 6.344596 2.787308 1.350838 8 N 7.094584 4.644636 5.845486 4.734548 2.188142 9 N 9.345222 12.817360 15.677278 9.421956 11.092571 10 C 3.815769 2.888025 5.669552 1.409167 2.451673 11 C 2.840275 3.105374 6.373431 2.395726 3.814251 12 C 3.593733 2.916477 6.358518 2.409044 1.444791 13 C 4.998397 2.372113 4.137916 2.423565 2.826791 14 C 3.952745 4.110096 6.391090 2.829681 4.997056 15 C 1.749178 4.155658 7.834843 2.983023 4.293810 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233273 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255237 9.944617 4.298679 5.638708 19 C 6.554760 2.338538 2.347879 4.869180 4.354465 20 C 7.394408 4.115340 2.358427 4.140099 4.557618 21 C 5.884021 3.516317 5.730084 4.167388 1.340765 22 C 1.712524 6.013813 10.143985 5.040189 5.810471 23 C 7.505984 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623863 11.078870 5.079830 6.603947 25 C 7.016558 5.125746 6.190779 3.986415 2.087559 26 C 4.702747 8.726394 12.394331 6.453842 7.753166 27 C 4.966851 8.027631 10.984761 4.782903 6.665008 28 C 6.077123 9.994903 13.481797 7.370041 8.774401 29 C 6.285556 9.388568 12.192013 5.954229 7.825602 30 C 6.759503 10.295006 13.392455 7.158047 8.809018 31 C 8.184048 11.681371 14.639030 8.382280 10.049094 32 H 2.797425 2.360847 6.092960 3.311170 4.052529 33 H 3.241522 3.883432 7.410397 2.565955 2.075255 34 H 3.293384 2.292777 6.379762 3.357273 2.058590 35 H 4.400749 4.958508 6.931705 2.533496 5.181169 36 H 4.822401 3.917745 5.456413 3.125726 5.120323 37 H 3.893458 4.631579 7.088359 3.855031 5.911125 38 H 5.145129 4.566479 6.340602 0.976647 2.465590 39 H 6.426995 4.495224 4.501521 2.331793 3.832822 40 H 6.972944 2.577325 2.611576 5.841840 5.044372 41 H 8.347114 5.199728 2.601012 4.762147 5.369098 42 H 5.780836 3.093390 5.749183 4.832937 2.128630 43 H 2.449392 6.824946 11.106639 6.073492 6.613412 44 H 7.958233 6.126445 6.627514 4.578579 3.128744 45 H 4.435290 8.713691 12.651301 6.959300 8.009172 46 H 4.893372 7.393372 10.047599 3.846731 5.986983 47 H 6.780742 10.862270 14.484372 8.413380 9.692605 48 H 7.109461 9.856521 12.292798 6.111104 8.123769 6 7 8 9 10 6 N 0.000000 7 N 5.117088 0.000000 8 N 6.985250 2.255318 0.000000 9 N 7.602977 10.709170 12.825213 0.000000 10 C 3.191226 2.945104 4.383107 10.308145 0.000000 11 C 2.483688 4.438990 5.825824 10.025356 1.556551 12 C 3.571974 2.419622 3.596779 10.385342 1.549793 13 C 4.631444 3.311420 4.125867 11.733501 1.531781 14 C 3.005303 5.365021 6.865244 10.069487 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501123 4.152308 4.297945 12.858983 2.570162 17 C 5.440810 3.592125 4.418180 12.085074 2.544934 18 C 1.375826 5.982599 7.793725 6.859203 4.382410 19 C 6.832237 5.042153 4.744886 14.146695 3.860733 20 C 6.783159 4.579375 4.853451 13.434365 3.840038 21 C 6.065512 2.199277 1.324123 12.360981 3.507293 22 C 2.314959 6.420921 7.943116 7.768013 4.753075 23 C 7.360827 5.196047 4.986838 14.384304 4.326838 24 C 2.448988 6.709384 8.678411 5.391739 5.484822 25 C 6.430962 1.323532 1.353616 11.833126 4.039378 26 C 3.734772 7.909875 9.799264 4.832232 6.781738 27 C 2.828016 6.495887 8.632062 4.832472 5.530529 28 C 4.870193 8.771889 10.743105 3.509821 7.876743 29 C 4.212125 7.516027 9.685901 3.509862 6.824114 30 C 5.063493 8.598359 10.693823 2.592089 7.897773 31 C 6.457886 9.733019 11.845852 1.163537 9.214008 32 H 3.327939 4.925402 5.933574 10.930002 2.141519 33 H 2.999412 2.717554 4.209044 9.418650 2.165580 34 H 4.022874 3.298845 3.917526 11.048558 2.202772 35 H 2.764391 5.292331 7.051428 9.268777 2.819095 36 H 4.039514 5.460202 6.747545 11.021583 2.763157 37 H 3.252131 6.374535 7.830168 10.137761 3.497060 38 H 3.752386 1.945246 4.033686 9.615357 1.929747 39 H 5.199068 3.496013 4.751678 11.357903 2.709197 40 H 7.576659 5.867246 5.274364 15.005374 4.724257 41 H 7.518833 5.168707 5.456821 13.820763 4.711593 42 H 6.403152 3.227062 2.154185 12.973352 3.908267 43 H 3.358843 7.255799 8.682588 7.738166 5.766173 44 H 7.142393 2.102567 2.149676 12.020230 4.873404 45 H 4.093871 8.330767 10.071761 5.636194 7.082068 46 H 2.452310 5.728265 7.917481 5.653417 4.738597 47 H 5.836971 9.733179 11.646039 3.491064 8.862115 48 H 4.845920 7.644748 9.863921 3.491079 7.148806 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060872 0.000000 15 C 1.502810 2.892064 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827709 4.486804 17 C 3.560902 3.635334 1.395886 3.611306 4.890577 18 C 3.665178 4.404091 5.861208 4.277685 2.217227 19 C 4.445685 4.370792 2.449858 4.851559 5.829180 20 C 4.740726 4.792097 2.440266 4.674959 6.151929 21 C 4.803777 2.523864 3.402080 5.991573 5.401066 22 C 3.912915 4.503776 6.154461 4.781118 2.437231 23 C 5.074314 5.062649 2.795194 5.183376 6.522071 24 C 4.924542 5.527743 6.982612 5.318035 3.578032 25 C 5.570239 3.465703 4.006485 6.469741 6.135884 26 C 6.153970 6.680274 8.288283 6.583087 4.722118 27 C 5.200664 5.763236 6.971324 5.365762 4.115780 28 C 7.344228 7.807089 9.382640 7.655737 5.970268 29 C 6.562276 7.035395 8.236764 6.632463 5.501297 30 C 7.522330 7.964606 9.362876 7.679860 6.298507 31 C 8.895492 9.287336 10.656649 8.982935 7.708702 32 H 1.094781 2.806525 2.638672 2.154755 2.114109 33 H 2.845083 1.092472 3.455592 4.188009 2.618009 34 H 2.745431 1.088792 2.861020 4.219345 3.076982 35 H 2.163972 4.187697 3.522246 1.090996 2.739846 36 H 2.169373 4.235431 2.686711 1.093193 3.442202 37 H 2.165090 4.704683 4.007908 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786090 3.728874 39 H 3.745978 3.881370 2.131164 3.614702 4.907391 40 H 5.161762 5.049966 3.426967 5.636356 6.479507 41 H 5.623912 5.704604 3.426535 5.379791 7.007018 42 H 4.969447 2.862397 3.711552 6.238408 5.568327 43 H 4.949659 5.364124 7.153277 5.830694 3.498204 44 H 6.419487 4.448450 4.798541 7.183224 6.978360 45 H 6.339653 6.867095 8.570006 6.883409 4.849156 46 H 4.546965 5.148523 6.111438 4.615935 3.709010 47 H 8.285559 8.718974 10.374758 8.627716 6.868255 48 H 7.027567 7.463044 8.476440 6.967861 6.135400 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620475 6.751686 0.000000 19 C 1.385826 2.786134 7.983576 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439887 4.090428 6.840402 4.147330 4.709929 22 C 6.648544 7.243174 1.373374 8.011388 8.523862 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880924 7.709734 1.467738 9.232390 9.085560 25 C 4.602940 4.080652 7.279570 5.198218 4.728672 26 C 9.106650 9.076556 2.508199 10.473418 10.449417 27 C 8.053497 7.460822 2.478564 9.350569 8.835531 28 C 10.293006 10.057126 3.777475 11.649527 11.440028 29 C 9.369791 8.619521 3.758545 10.646599 9.979893 30 C 10.414192 9.856197 4.267154 11.731564 11.230806 31 C 11.753782 11.065043 5.695680 13.054218 12.426721 32 H 2.755102 3.857033 4.315346 3.989172 4.830323 33 H 4.123341 4.468693 3.612850 5.446800 5.718615 34 H 2.909150 4.161200 4.713767 4.189097 5.155994 35 H 4.550839 3.809539 4.075211 5.572526 4.968490 36 H 3.362116 2.986567 5.339829 4.148935 3.837230 37 H 4.552747 4.616870 4.323526 5.521844 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524347 3.870427 2.149183 40 H 2.154288 3.869944 8.651573 1.083857 3.414800 41 H 3.846540 2.167048 8.857376 3.404493 1.084607 42 H 3.348070 4.591099 7.109986 3.980713 5.090008 43 H 7.567352 8.279024 2.219692 8.921958 9.548456 44 H 5.483706 4.605619 7.994939 5.958423 5.139997 45 H 9.245807 9.484216 2.740927 10.618046 10.833723 46 H 7.274669 6.488064 2.666037 8.525539 7.850908 47 H 11.234359 11.094290 4.655296 12.600710 12.476569 48 H 9.697092 8.688951 4.628185 10.915320 10.011839 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711892 8.835111 0.000000 24 C 7.860316 2.536345 9.745383 0.000000 25 C 2.089828 7.649760 5.229724 8.000341 0.000000 26 C 8.956482 3.029917 11.059128 1.403617 9.169632 27 C 7.983339 3.768201 9.669931 1.403621 7.768684 28 C 10.003539 4.411548 12.148268 2.425143 10.004866 29 C 9.139214 4.951284 10.892462 2.426007 8.733178 30 C 10.088754 5.212542 12.075891 2.799651 9.809025 31 C 11.324110 6.617392 13.335236 4.228203 10.894901 32 H 4.797868 4.233764 4.857158 5.688929 5.924618 33 H 3.247278 3.775300 6.101355 4.631397 3.889952 34 H 2.645771 4.497635 5.139727 5.981864 4.132603 35 H 6.304823 4.871556 5.719307 4.864148 6.452134 36 H 5.961839 5.803183 4.322918 6.375284 6.415501 37 H 6.876192 4.697750 5.948898 5.370382 7.496883 38 H 3.671092 5.579697 5.075966 5.536587 3.129197 39 H 4.554377 7.206548 3.375023 7.309999 4.103264 40 H 4.637723 8.530784 2.164090 9.965474 5.932832 41 H 5.519936 9.390085 2.146725 9.746123 5.204037 42 H 1.080769 6.922609 4.803416 8.247898 3.149725 43 H 7.584460 1.081201 9.808004 2.945852 8.443431 44 H 3.135173 8.478637 5.778306 8.578917 1.081216 45 H 9.135433 2.738615 11.322612 2.164559 9.573070 46 H 7.325322 4.029018 8.748697 2.148149 7.001459 47 H 10.886387 5.076619 13.148527 3.409852 10.947177 48 H 9.441556 5.892847 11.027415 3.411071 8.806690 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810325 6.134413 8.076451 7.512775 8.386295 33 H 5.731905 4.911320 6.825846 6.150577 7.008408 34 H 7.024884 6.428280 8.244722 7.741155 8.563314 35 H 6.187822 4.660820 7.125691 5.841458 6.979787 36 H 7.661150 6.340351 8.715526 7.574387 8.680366 37 H 6.510389 5.573756 7.606908 6.818020 7.743755 38 H 6.874903 5.163956 7.722064 6.239983 7.448566 39 H 8.704083 6.881620 9.575453 7.946371 9.241525 40 H 11.150006 10.190685 12.375514 11.514760 12.545689 41 H 11.133075 9.363957 12.047909 10.426412 11.729340 42 H 9.279409 8.531298 10.408394 9.745116 10.622677 43 H 2.927560 4.311154 4.259441 5.312246 5.292625 44 H 9.750883 8.196905 10.477830 9.042913 10.156027 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396481 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785042 0.000000 33 H 8.323286 3.300969 0.000000 34 H 9.926265 2.578026 1.778472 0.000000 35 H 8.219041 3.061663 4.289578 4.727718 0.000000 36 H 9.955275 2.501188 4.743114 4.520028 1.775663 37 H 9.049614 2.483865 4.905996 4.855765 1.774300 38 H 8.613761 4.033237 2.566723 3.473950 3.486974 39 H 10.381275 4.310389 4.507693 4.621277 3.491033 40 H 13.895337 4.521078 6.125989 4.662507 6.452577 41 H 12.859452 5.808585 6.569947 6.159441 5.525948 42 H 11.905853 4.726936 3.641034 2.544233 6.711960 43 H 6.626648 5.172323 4.590770 5.263124 5.934275 44 H 11.147580 6.857713 4.779915 5.184219 7.047456 45 H 4.583081 6.842650 5.943522 7.047763 6.647670 46 H 4.597639 5.563055 4.413179 5.916049 3.817476 47 H 2.673705 8.957235 7.720733 9.090643 8.141814 48 H 2.673388 8.041604 6.637263 8.267328 6.066394 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983453 4.821909 0.000000 39 H 3.133987 4.672332 2.394605 0.000000 40 H 4.961060 6.180683 6.006824 4.954207 0.000000 41 H 4.505253 6.274434 4.731558 2.501089 4.303193 42 H 6.195799 7.016108 4.496697 5.224836 4.234369 43 H 6.849192 5.674893 6.556671 8.261246 9.376091 44 H 7.091687 8.242646 3.647940 4.459922 6.724306 45 H 7.970164 6.712371 7.409584 9.223242 11.207163 46 H 5.513679 4.974360 4.243049 5.854096 9.416330 47 H 9.700435 8.515543 8.757586 10.637842 13.290393 48 H 7.821880 7.237578 6.324930 7.910478 11.840013 41 42 43 44 45 41 H 0.000000 42 H 5.989737 0.000000 43 H 10.432978 7.587230 0.000000 44 H 5.409181 4.166874 9.274829 0.000000 45 H 11.589704 9.337869 2.281222 10.236684 0.000000 46 H 8.334679 7.935905 4.777598 7.401164 4.298879 47 H 13.105063 11.246656 4.716158 11.429301 2.459446 48 H 10.351900 10.136542 6.332089 8.996105 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628033 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698097184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155511686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1466 488. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001198 -0.000001764 -0.000001267 2 9 0.000000820 -0.000001211 0.000001014 3 9 -0.000000694 0.000000878 0.000002686 4 8 -0.000000542 0.000000734 0.000000535 5 7 0.000000378 -0.000000706 0.000002476 6 7 0.000000353 -0.000000145 -0.000001294 7 7 -0.000000068 0.000000217 0.000002568 8 7 0.000000411 -0.000000548 0.000003964 9 7 -0.000000811 0.000001225 -0.000003411 10 6 -0.000000049 0.000000033 0.000000598 11 6 0.000000089 -0.000000225 -0.000000669 12 6 0.000000542 -0.000000748 0.000001174 13 6 -0.000000207 0.000000273 0.000001120 14 6 -0.000000382 0.000000545 -0.000001278 15 6 0.000000564 -0.000000582 -0.000001178 16 6 0.000000265 -0.000000364 0.000001397 17 6 -0.000000805 0.000001117 0.000001494 18 6 0.000000379 -0.000000705 -0.000002003 19 6 0.000000111 -0.000000189 0.000001903 20 6 -0.000000968 0.000001346 0.000001991 21 6 0.000000505 -0.000000738 0.000003066 22 6 0.000001227 -0.000001522 -0.000002008 23 6 -0.000000542 0.000000687 0.000002163 24 6 0.000000247 -0.000000299 -0.000002155 25 6 -0.000000478 0.000000307 0.000003905 26 6 0.000000462 -0.000000756 -0.000002847 27 6 -0.000000429 0.000000529 -0.000001808 28 6 0.000000294 -0.000000434 -0.000002929 29 6 -0.000000817 0.000000961 -0.000002292 30 6 -0.000000309 0.000000503 -0.000002841 31 6 -0.000000444 0.000000953 -0.000003203 32 1 0.000000528 -0.000000743 -0.000000550 33 1 0.000000586 -0.000000799 0.000000890 34 1 0.000000926 -0.000001361 0.000001115 35 1 -0.000000738 0.000001081 -0.000001305 36 1 -0.000000579 0.000000841 -0.000000884 37 1 -0.000000217 0.000000358 -0.000002079 38 1 -0.000000617 0.000000833 0.000001310 39 1 -0.000001166 0.000001620 0.000001349 40 1 0.000000450 -0.000000692 0.000002007 41 1 -0.000001473 0.000002006 0.000002277 42 1 0.000001031 -0.000001539 0.000003100 43 1 0.000001527 -0.000002111 -0.000002228 44 1 -0.000000555 0.000000690 0.000004243 45 1 0.000001088 -0.000001414 -0.000003063 46 1 -0.000000597 0.000000933 -0.000001442 47 1 0.000000624 -0.000000724 -0.000003581 48 1 -0.000001120 0.000001648 -0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001464 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 0.000000041 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= -6.68D-11 DEPred=-1.70D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.78835882D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 -0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 0.00000 0.00000 2.65199 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -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 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.270989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632783 2.627173 2 9 0 -3.562663 -1.018520 1.751297 3 9 0 -6.953583 -0.906304 -1.481011 4 8 0 -0.769908 0.275819 -1.203402 5 7 0 -2.139057 1.986197 0.764154 6 7 0 1.556395 -1.068325 0.257606 7 7 0 -1.855465 2.696752 -0.349152 8 7 0 -3.726684 3.486141 0.631594 9 7 0 8.613816 0.927525 -1.746050 10 6 0 -1.497875 -0.216068 -0.101648 11 6 0 -0.873038 -1.582423 0.305174 12 6 0 -1.382074 0.793756 1.068267 13 6 0 -2.971754 -0.418643 -0.466335 14 6 0 -0.802254 -2.536130 -0.888749 15 6 0 0.489377 -1.405796 0.914326 16 6 0 -3.934346 -0.803645 0.467645 17 6 0 -3.417767 -0.208002 -1.772169 18 6 0 2.655994 -0.964093 1.077919 19 6 0 -5.274480 -0.974187 0.158666 20 6 0 -4.752306 -0.367949 -2.134257 21 6 0 -3.261222 2.458863 1.325385 22 6 0 2.411948 -1.233479 2.402317 23 6 0 -5.660314 -0.748651 -1.156154 24 6 0 3.943147 -0.572106 0.491541 25 6 0 -2.836356 3.584687 -0.383236 26 6 0 5.139641 -0.644928 1.221772 27 6 0 3.983060 -0.109441 -0.833034 28 6 0 6.342572 -0.258777 0.652487 29 6 0 5.180604 0.277869 -1.414175 30 6 0 6.368009 0.206156 -0.671385 31 6 0 7.605756 0.603559 -1.263684 32 1 0 -1.530973 -2.008814 1.069279 33 1 0 -0.331600 1.063821 1.198900 34 1 0 -1.765745 0.383474 2.000969 35 1 0 -0.133826 -2.135134 -1.652082 36 1 0 -1.794013 -2.674789 -1.327224 37 1 0 -0.424404 -3.511138 -0.570270 38 1 0 -0.985536 1.225451 -1.277853 39 1 0 -2.686368 0.083526 -2.517735 40 1 0 -5.988706 -1.269890 0.918395 41 1 0 -5.088731 -0.202480 -3.152005 42 1 0 -3.687354 2.035977 2.224074 43 1 0 3.095247 -1.209112 3.239875 44 1 0 -2.900797 4.328135 -1.165643 45 1 0 5.137248 -1.017189 2.241209 46 1 0 3.057634 -0.056189 -1.396378 47 1 0 7.264179 -0.319445 1.222295 48 1 0 5.204289 0.637540 -2.437910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454899 0.000000 3 F 8.771162 4.686017 0.000000 4 O 4.545595 4.266737 6.301772 0.000000 5 N 4.998327 3.468347 6.048718 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058259 4.821105 7 N 5.869741 4.596700 6.344598 2.787310 1.350838 8 N 7.094568 4.644633 5.845473 4.734544 2.188142 9 N 9.345223 12.817377 15.677280 9.421967 11.092618 10 C 3.815760 2.888024 5.669552 1.409167 2.451672 11 C 2.840276 3.105373 6.373431 2.395725 3.814251 12 C 3.593717 2.916478 6.358518 2.409043 1.444791 13 C 4.998393 2.372113 4.137916 2.423566 2.826790 14 C 3.952753 4.110090 6.391084 2.829684 4.997056 15 C 1.749179 4.155662 7.834844 2.983018 4.293812 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255245 9.944619 4.298675 5.638720 19 C 6.554761 2.338538 2.347879 4.869181 4.354465 20 C 7.394406 4.115340 2.358427 4.140100 4.557615 21 C 5.884008 3.516313 5.730073 4.167385 1.340765 22 C 1.712524 6.013818 10.143986 5.040178 5.810468 23 C 7.505984 3.595308 1.342733 4.996783 4.854505 24 C 3.975730 7.623873 11.078871 5.079832 6.603971 25 C 7.016541 5.125746 6.190774 3.986413 2.087559 26 C 4.702747 8.726400 12.394331 6.453837 7.753172 27 C 4.966853 8.027648 10.984764 4.782918 6.665060 28 C 6.077123 9.994912 13.481797 7.370040 8.774418 29 C 6.285557 9.388586 12.192016 5.954244 7.825659 30 C 6.759504 10.295021 13.392457 7.158055 8.809057 31 C 8.184049 11.681388 14.639032 8.382290 10.049138 32 H 2.797427 2.360846 6.092963 3.311170 4.052527 33 H 3.241501 3.883433 7.410397 2.565953 2.075255 34 H 3.293372 2.292779 6.379763 3.357273 2.058591 35 H 4.400757 4.958501 6.931694 2.533497 5.181169 36 H 4.822407 3.917734 5.456405 3.125733 5.120322 37 H 3.893472 4.631574 7.088356 3.855031 5.911125 38 H 5.145113 4.566480 6.340602 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832819 40 H 6.972947 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369095 42 H 5.780825 3.093383 5.749168 4.832933 2.128630 43 H 2.449391 6.824951 11.106640 6.073480 6.613406 44 H 7.958215 6.126445 6.627510 4.578579 3.128744 45 H 4.435289 8.713694 12.651301 6.959289 8.009159 46 H 4.893374 7.393393 10.047603 3.846757 5.987055 47 H 6.780742 10.862276 14.484372 8.413376 9.692611 48 H 7.109462 9.856542 12.292801 6.111127 8.123842 6 7 8 9 10 6 N 0.000000 7 N 5.117103 0.000000 8 N 6.985267 2.255318 0.000000 9 N 7.602976 10.709217 12.825274 0.000000 10 C 3.191233 2.945106 4.383103 10.308160 0.000000 11 C 2.483688 4.438991 5.825821 10.025356 1.556551 12 C 3.571991 2.419622 3.596779 10.385379 1.549793 13 C 4.631448 3.311422 4.125858 11.733510 1.531781 14 C 3.005297 5.365023 6.865238 10.069471 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501128 4.152310 4.297938 12.858995 2.570162 17 C 5.440811 3.592125 4.418168 12.085078 2.544934 18 C 1.375826 5.982606 7.793739 6.859203 4.382413 19 C 6.832241 5.042155 4.744877 14.146704 3.860733 20 C 6.783159 4.579375 4.853436 13.434366 3.840038 21 C 6.065529 2.199277 1.324123 12.361038 3.507289 22 C 2.314959 6.420912 7.943115 7.768015 4.753071 23 C 7.360828 5.196049 4.986826 14.384309 4.326838 24 C 2.448988 6.709404 8.678438 5.391740 5.484829 25 C 6.430976 1.323532 1.353616 11.833182 4.039377 26 C 3.734774 7.909876 9.799274 4.832232 6.781739 27 C 2.828013 6.495941 8.632121 4.832473 5.530547 28 C 4.870194 8.771901 10.743126 3.509821 7.876748 29 C 4.212123 7.516086 9.685968 3.509863 6.824132 30 C 5.063492 8.598397 10.693872 2.592089 7.897785 31 C 6.457885 9.733063 11.845908 1.163537 9.214022 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999434 2.717553 4.209046 9.418693 2.165580 34 H 4.022891 3.298845 3.917527 11.048595 2.202772 35 H 2.764387 5.292333 7.051421 9.268762 2.819093 36 H 4.039510 5.460205 6.747536 11.021569 2.763158 37 H 3.252119 6.374537 7.830162 10.137732 3.497060 38 H 3.752393 1.945247 4.033683 9.615380 1.929747 39 H 5.199069 3.496012 4.751666 11.357904 2.709197 40 H 7.576663 5.867248 5.274356 15.005384 4.724256 41 H 7.518831 5.168707 5.456805 13.820760 4.711593 42 H 6.403170 3.227062 2.154185 12.973408 3.908261 43 H 3.358842 7.255787 8.682585 7.738170 5.766168 44 H 7.142407 2.102567 2.149676 12.020288 4.873403 45 H 4.093874 8.330748 10.071749 5.636194 7.082064 46 H 2.452305 5.728342 7.917559 5.653417 4.738623 47 H 5.836972 9.733180 11.646050 3.491064 8.862116 48 H 4.845917 7.644828 9.864008 3.491080 7.148829 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665179 4.404102 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851552 5.829182 20 C 4.740727 4.792096 2.440266 4.674956 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401069 22 C 3.912915 4.503773 6.154459 4.781121 2.437231 23 C 5.074314 5.062648 2.795194 5.183371 6.522072 24 C 4.924541 5.527763 6.982616 5.318028 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153971 6.680280 8.288283 6.583089 4.722119 27 C 5.200662 5.763278 6.971335 5.365739 4.115778 28 C 7.344229 7.807103 9.382643 7.655736 5.970269 29 C 6.562273 7.035439 8.236775 6.632440 5.501296 30 C 7.522330 7.964638 9.362884 7.679848 6.298507 31 C 8.895492 9.287370 10.656658 8.982920 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618012 34 H 2.745432 1.088792 2.861020 4.219345 3.076988 35 H 2.163972 4.187699 3.522240 1.090996 2.739847 36 H 2.169373 4.235431 2.686708 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881369 2.131164 3.614703 4.907390 40 H 5.161761 5.049967 3.426967 5.636348 6.479510 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711542 6.238399 5.568331 43 H 4.949659 5.364118 7.153275 5.830698 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339658 6.867086 8.570004 6.883423 4.849159 46 H 4.546960 5.148581 6.111454 4.615900 3.709007 47 H 8.285561 8.718981 10.374759 8.627719 6.868256 48 H 7.027563 7.463100 8.476456 6.967829 6.135397 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090418 6.840418 4.147321 4.709917 22 C 6.648546 7.243170 1.373374 8.011391 8.523860 23 C 2.370382 2.387633 8.613854 1.388699 1.387839 24 C 7.880931 7.709735 1.467738 9.232395 9.085560 25 C 4.602938 4.080646 7.279580 5.198215 4.728665 26 C 9.106654 9.076554 2.508199 10.473421 10.449415 27 C 8.053509 7.460827 2.478564 9.350579 8.835533 28 C 10.293012 10.057125 3.777476 11.649531 11.440026 29 C 9.369804 8.619526 3.758545 10.646608 9.979896 30 C 10.414202 9.856200 4.267154 11.731571 11.230806 31 C 11.753793 11.065046 5.695681 13.054227 12.426722 32 H 2.755104 3.857037 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612864 5.446800 5.718614 34 H 2.909151 4.161201 4.713781 4.189098 5.155994 35 H 4.550830 3.809531 4.075210 5.572516 4.968481 36 H 3.362106 2.986568 5.339827 4.148924 3.837227 37 H 4.552744 4.616870 4.323519 5.521839 5.572830 38 H 3.982395 2.866162 4.858447 5.029616 4.178625 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348059 4.591086 7.110003 3.980699 5.089993 43 H 7.567354 8.279020 2.219692 8.921961 9.548453 44 H 5.483705 4.605614 7.994947 5.958421 5.139991 45 H 9.245807 9.484212 2.740928 10.618047 10.833721 46 H 7.274685 6.488072 2.666037 8.525550 7.850912 47 H 11.234362 11.094287 4.655296 12.600713 12.476566 48 H 9.697108 8.688959 4.628184 10.915332 10.011843 21 22 23 24 25 21 C 0.000000 22 C 6.854052 0.000000 23 C 4.711881 8.835111 0.000000 24 C 7.860344 2.536345 9.745385 0.000000 25 C 2.089828 7.649753 5.229719 8.000364 0.000000 26 C 8.956493 3.029915 11.059128 1.403617 9.169636 27 C 7.983395 3.768203 9.669936 1.403621 7.768741 28 C 10.003561 4.411547 12.148269 2.425144 10.004882 29 C 9.139276 4.951286 10.892466 2.426007 8.733243 30 C 10.088800 5.212543 12.075894 2.799651 9.809069 31 C 11.324162 6.617394 13.335240 4.228204 10.894953 32 H 4.797863 4.233765 4.857161 5.688928 5.924617 33 H 3.247280 3.775295 6.101354 4.631422 3.889952 34 H 2.645771 4.497637 5.139727 5.981885 4.132604 35 H 6.304818 4.871560 5.719296 4.864142 6.452131 36 H 5.961830 5.803185 4.322911 6.375279 6.415499 37 H 6.876187 4.697754 5.948895 5.370368 7.496881 38 H 3.671090 5.579685 5.075966 5.536595 3.129196 39 H 4.554367 7.206542 3.375023 7.309997 4.103257 40 H 4.637716 8.530788 2.164090 9.965481 5.932831 41 H 5.519924 9.390082 2.146725 9.746120 5.204028 42 H 1.080769 6.922615 4.803401 8.247927 3.149725 43 H 7.584459 1.081201 9.808005 2.945853 8.443421 44 H 3.135173 8.478629 5.778303 8.578938 1.081216 45 H 9.135424 2.738612 11.322611 2.164559 9.573053 46 H 7.325396 4.029020 8.748704 2.148149 7.001539 47 H 10.886399 5.076618 13.148526 3.409852 10.947181 48 H 9.441636 5.892849 11.027421 3.411072 8.806777 26 27 28 29 30 26 C 0.000000 27 C 2.417985 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451728 2.451547 1.428553 32 H 6.810326 6.134410 8.076451 7.512771 8.386294 33 H 5.731913 4.911374 6.825863 6.150632 7.008446 34 H 7.024893 6.428321 8.244738 7.741197 8.563345 35 H 6.187827 4.660796 7.125692 5.841434 6.979775 36 H 7.661153 6.340332 8.715525 7.574366 8.680355 37 H 6.510389 5.573717 7.606901 6.817981 7.743731 38 H 6.874900 5.163986 7.722067 6.240015 7.448584 39 H 8.704078 6.881622 9.575450 7.946374 9.241525 40 H 11.150011 10.190696 12.375520 11.514770 12.545698 41 H 11.133071 9.363956 12.047905 10.426410 11.729337 42 H 9.279423 8.531353 10.408419 9.745177 10.622723 43 H 2.927557 4.311158 4.259440 5.312251 5.292628 44 H 9.750885 8.196963 10.477845 9.042979 10.156071 45 H 1.085282 3.406924 2.133549 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323327 3.300967 0.000000 34 H 9.926300 2.578024 1.778472 0.000000 35 H 8.219028 3.061663 4.289583 4.727719 0.000000 36 H 9.955262 2.501187 4.743116 4.520026 1.775663 37 H 9.049587 2.483866 4.905998 4.855766 1.774300 38 H 8.613782 4.033237 2.566722 3.473950 3.486974 39 H 10.381276 4.310394 4.507692 4.621278 3.491028 40 H 13.895347 4.521079 6.125989 4.662508 6.452567 41 H 12.859449 5.808590 6.569945 6.159441 5.525939 42 H 11.905905 4.726929 3.641037 2.544233 6.711953 43 H 6.626651 5.172324 4.590761 5.263123 5.934280 44 H 11.147633 6.857712 4.779915 5.184219 7.047453 45 H 4.583081 6.842654 5.943510 7.047758 6.647686 46 H 4.597639 5.563050 4.413252 5.916101 3.817435 47 H 2.673706 8.957236 7.720740 9.090652 8.141820 48 H 2.673388 8.041599 6.637331 8.267380 6.066359 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983458 4.821910 0.000000 39 H 3.133993 4.672334 2.394604 0.000000 40 H 4.961048 6.180677 6.006824 4.954207 0.000000 41 H 4.505253 6.274433 4.731557 2.501089 4.303193 42 H 6.195786 7.016101 4.496694 5.224825 4.234357 43 H 6.849195 5.674899 6.556658 8.261239 9.376096 44 H 7.091687 8.242644 3.647939 4.459915 6.724306 45 H 7.970177 6.712389 7.409570 9.223236 11.207165 46 H 5.513649 4.974305 4.243097 5.854103 9.416343 47 H 9.700439 8.515544 8.757582 10.637838 13.290398 48 H 7.821852 7.237526 6.324975 7.910485 11.840026 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587235 0.000000 44 H 5.409174 4.166874 9.274818 0.000000 45 H 11.589700 9.337864 2.281213 10.236664 0.000000 46 H 8.334679 7.935974 4.777603 7.401245 4.298879 47 H 13.105058 11.246672 4.716156 11.429304 2.459445 48 H 10.351899 10.136618 6.332095 8.996197 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628030 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1694767088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152181306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2331 2244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2812 2471. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001267 -0.000001763 -0.000001700 2 9 0.000000800 -0.000001189 0.000000966 3 9 -0.000000682 0.000000871 0.000002705 4 8 -0.000000673 0.000000753 0.000000454 5 7 0.000000303 -0.000000543 0.000002218 6 7 -0.000000007 -0.000000196 -0.000001491 7 7 -0.000000215 0.000000120 0.000002711 8 7 0.000000187 -0.000000326 0.000004003 9 7 -0.000000846 0.000001225 -0.000003395 10 6 0.000000104 -0.000000058 0.000000722 11 6 0.000000231 -0.000000110 -0.000000490 12 6 0.000000495 -0.000000598 0.000001202 13 6 -0.000000178 0.000000296 0.000001020 14 6 -0.000000357 0.000000471 -0.000001299 15 6 0.000000309 -0.000000610 -0.000000916 16 6 0.000000165 -0.000000427 0.000001508 17 6 -0.000000866 0.000001108 0.000001479 18 6 0.000000450 -0.000000771 -0.000001769 19 6 0.000000160 -0.000000166 0.000001878 20 6 -0.000001045 0.000001309 0.000002059 21 6 0.000000818 -0.000001078 0.000003267 22 6 0.000001164 -0.000001575 -0.000001696 23 6 -0.000000450 0.000000750 0.000002098 24 6 0.000000358 -0.000000278 -0.000002204 25 6 -0.000000200 0.000000159 0.000003798 26 6 0.000000861 -0.000000752 -0.000002765 27 6 -0.000000334 0.000000701 -0.000002166 28 6 0.000000281 -0.000000359 -0.000003218 29 6 -0.000000471 0.000000967 -0.000002100 30 6 -0.000000314 0.000000513 -0.000002876 31 6 -0.000000780 0.000000858 -0.000003043 32 1 0.000000572 -0.000000728 -0.000000612 33 1 0.000000504 -0.000000787 0.000000898 34 1 0.000000922 -0.000001374 0.000001068 35 1 -0.000000736 0.000001079 -0.000001321 36 1 -0.000000586 0.000000839 -0.000000898 37 1 -0.000000230 0.000000369 -0.000002084 38 1 -0.000000575 0.000000835 0.000001303 39 1 -0.000001128 0.000001608 0.000001361 40 1 0.000000450 -0.000000684 0.000002001 41 1 -0.000001468 0.000001998 0.000002279 42 1 0.000000990 -0.000001472 0.000003095 43 1 0.000001594 -0.000002090 -0.000002226 44 1 -0.000000576 0.000000719 0.000004215 45 1 0.000001035 -0.000001468 -0.000003023 46 1 -0.000000683 0.000000947 -0.000001443 47 1 0.000000547 -0.000000751 -0.000003600 48 1 -0.000001168 0.000001654 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001466 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 0.000000054 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= 7.23D-11 DEPred=-7.27D-12 R=-9.94D+00 Trust test=-9.94D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.28763387D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94146 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2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65199 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 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0.00000 0.00000 0.00783 D104 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 -0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D111 3.12494 0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01041 -0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00094 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13886 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.201082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632834 2.627168 2 9 0 -3.562655 -1.018492 1.751312 3 9 0 -6.953599 -0.906287 -1.480972 4 8 0 -0.769912 0.275778 -1.203430 5 7 0 -2.139024 1.986197 0.764116 6 7 0 1.556386 -1.068334 0.257608 7 7 0 -1.855438 2.696731 -0.349205 8 7 0 -3.726624 3.486172 0.631563 9 7 0 8.613788 0.927618 -1.746015 10 6 0 -1.497872 -0.216087 -0.101662 11 6 0 -0.873045 -1.582441 0.305175 12 6 0 -1.382053 0.793752 1.068240 13 6 0 -2.971757 -0.418653 -0.466334 14 6 0 -0.802268 -2.536163 -0.888737 15 6 0 0.489370 -1.405818 0.914326 16 6 0 -3.934346 -0.803631 0.467659 17 6 0 -3.417778 -0.208028 -1.772167 18 6 0 2.655986 -0.964113 1.077920 19 6 0 -5.274484 -0.974163 0.158693 20 6 0 -4.752322 -0.367965 -2.134243 21 6 0 -3.261170 2.458894 1.325361 22 6 0 2.411947 -1.233522 2.402314 23 6 0 -5.660325 -0.748642 -1.156127 24 6 0 3.943136 -0.572107 0.491547 25 6 0 -2.836311 3.584686 -0.383284 26 6 0 5.139639 -0.644984 1.221758 27 6 0 3.983037 -0.109366 -0.833003 28 6 0 6.342566 -0.258809 0.652481 29 6 0 5.180577 0.277967 -1.414135 30 6 0 6.367990 0.206202 -0.671364 31 6 0 7.605731 0.603631 -1.263655 32 1 0 -1.530984 -2.008820 1.069285 33 1 0 -0.331575 1.063806 1.198863 34 1 0 -1.765724 0.383485 2.000948 35 1 0 -0.133832 -2.135181 -1.652072 36 1 0 -1.794026 -2.674815 -1.327214 37 1 0 -0.424429 -3.511170 -0.570246 38 1 0 -0.985531 1.225412 -1.277890 39 1 0 -2.686380 0.083482 -2.517743 40 1 0 -5.988708 -1.269847 0.918431 41 1 0 -5.088752 -0.202508 -3.151991 42 1 0 -3.687295 2.036031 2.224063 43 1 0 3.095249 -1.209163 3.239871 44 1 0 -2.900750 4.328123 -1.165701 45 1 0 5.137254 -1.017308 2.241173 46 1 0 3.057603 -0.056073 -1.396332 47 1 0 7.264179 -0.319520 1.222273 48 1 0 5.204251 0.637699 -2.437850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545619 4.266738 6.301770 0.000000 5 N 4.998357 3.468348 6.048720 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058255 4.821075 7 N 5.869775 4.596699 6.344595 2.787307 1.350838 8 N 7.094596 4.644644 5.845500 4.734551 2.188142 9 N 9.345221 12.817348 15.677276 9.421948 11.092534 10 C 3.815777 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593746 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952738 4.110100 6.391096 2.829680 4.997057 15 C 1.749178 4.155656 7.834844 2.983027 4.293808 16 C 5.235032 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751132 3.589229 18 C 2.536732 6.255231 9.944617 4.298682 5.638700 19 C 6.554760 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140098 4.557618 21 C 5.884033 3.516325 5.730095 4.167391 1.340764 22 C 1.712524 6.013810 10.143985 5.040198 5.810475 23 C 7.505984 3.595308 1.342733 4.996781 4.854507 24 C 3.975730 7.623855 11.078869 5.079830 6.603930 25 C 7.016572 5.125751 6.190785 3.986416 2.087559 26 C 4.702747 8.726389 12.394331 6.453846 7.753160 27 C 4.966851 8.027619 10.984760 4.782893 6.664968 28 C 6.077123 9.994896 13.481797 7.370042 8.774388 29 C 6.285555 9.388555 12.192012 5.954218 7.825560 30 C 6.759502 10.294996 13.392454 7.158042 8.808988 31 C 8.184047 11.681360 14.639029 8.382273 10.049060 32 H 2.797423 2.360847 6.092958 3.311170 4.052530 33 H 3.241537 3.883432 7.410397 2.565957 2.075255 34 H 3.293396 2.292776 6.379759 3.357273 2.058590 35 H 4.400743 4.958512 6.931715 2.533495 5.181169 36 H 4.822396 3.917751 5.456421 3.125721 5.120324 37 H 3.893446 4.631581 7.088364 3.855030 5.911126 38 H 5.145141 4.566480 6.340601 0.976647 2.465589 39 H 6.427000 4.495224 4.501521 2.331791 3.832822 40 H 6.972943 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369098 42 H 5.780847 3.093402 5.749197 4.832941 2.128631 43 H 2.449393 6.824943 11.106639 6.073503 6.613418 44 H 7.958247 6.126449 6.627520 4.578580 3.128744 45 H 4.435289 8.713690 12.651301 6.959308 8.009180 46 H 4.893372 7.393357 10.047597 3.846713 5.986931 47 H 6.780742 10.862265 14.484373 8.413384 9.692599 48 H 7.109460 9.856505 12.292796 6.111088 8.123714 6 7 8 9 10 6 N 0.000000 7 N 5.117076 0.000000 8 N 6.985238 2.255318 0.000000 9 N 7.602977 10.709133 12.825164 0.000000 10 C 3.191221 2.945104 4.383112 10.308134 0.000000 11 C 2.483688 4.438988 5.825828 10.025357 1.556550 12 C 3.571961 2.419622 3.596779 10.385316 1.549793 13 C 4.631441 3.311420 4.125876 11.733494 1.531781 14 C 3.005308 5.365019 6.865252 10.069499 2.546783 15 C 1.297573 4.891374 6.464219 8.861631 2.529195 16 C 5.501120 4.152308 4.297955 12.858975 2.570163 17 C 5.440810 3.592123 4.418191 12.085071 2.544934 18 C 1.375826 5.982592 7.793714 6.859202 4.382408 19 C 6.832235 5.042152 4.744899 14.146688 3.860733 20 C 6.783159 4.579373 4.853464 13.434364 3.840038 21 C 6.065499 2.199277 1.324123 12.360938 3.507297 22 C 2.314959 6.420928 7.943117 7.768011 4.753078 23 C 7.360827 5.196046 4.986852 14.384301 4.326838 24 C 2.448989 6.709368 8.678390 5.391739 5.484817 25 C 6.430950 1.323532 1.353616 11.833081 4.039381 26 C 3.734771 7.909872 9.799255 4.832232 6.781737 27 C 2.828018 6.495846 8.632016 4.832472 5.530517 28 C 4.870193 8.771878 10.743086 3.509821 7.876740 29 C 4.212127 7.515982 9.685849 3.509862 6.824101 30 C 5.063493 8.598330 10.693785 2.592089 7.897764 31 C 6.457886 9.732985 11.845808 1.163537 9.213998 32 H 3.327940 4.925402 5.933579 10.930003 2.141519 33 H 2.999396 2.717556 4.209042 9.418618 2.165581 34 H 4.022863 3.298845 3.917526 11.048533 2.202771 35 H 2.764394 5.292330 7.051435 9.268788 2.819095 36 H 4.039517 5.460199 6.747555 11.021593 2.763156 37 H 3.252141 6.374534 7.830174 10.137783 3.497060 38 H 3.752381 1.945244 4.033688 9.615339 1.929747 39 H 5.199069 3.496011 4.751688 11.357902 2.709196 40 H 7.576657 5.867245 5.274376 15.005366 4.724257 41 H 7.518834 5.168706 5.456834 13.820765 4.711593 42 H 6.403140 3.227062 2.154185 12.973308 3.908273 43 H 3.358843 7.255809 8.682591 7.738163 5.766177 44 H 7.142382 2.102566 2.149676 12.020183 4.873406 45 H 4.093868 8.330779 10.071768 5.636195 7.082071 46 H 2.452314 5.728208 7.917423 5.653416 4.738579 47 H 5.836969 9.733176 11.646028 3.491064 8.862113 48 H 4.845923 7.644688 9.863854 3.491078 7.148789 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060875 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827713 4.486803 17 C 3.560903 3.635334 1.395886 3.611309 4.890578 18 C 3.665178 4.404083 5.861206 4.277687 2.217226 19 C 4.445686 4.370792 2.449858 4.851564 5.829179 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803781 2.523864 3.402089 5.991579 5.401065 22 C 3.912916 4.503779 6.154463 4.781116 2.437231 23 C 5.074315 5.062648 2.795194 5.183382 6.522071 24 C 4.924542 5.527728 6.982609 5.318040 3.578032 25 C 5.570241 3.465703 4.006490 6.469745 6.135884 26 C 6.153968 6.680269 8.288282 6.583085 4.722117 27 C 5.200666 5.763205 6.971316 5.365779 4.115781 28 C 7.344227 7.807078 9.382638 7.655739 5.970267 29 C 6.562278 7.035362 8.236756 6.632480 5.501299 30 C 7.522331 7.964584 9.362870 7.679870 6.298507 31 C 8.895493 9.287311 10.656643 8.982946 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076979 35 H 2.163972 4.187696 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686714 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728876 39 H 3.745978 3.881369 2.131164 3.614703 4.907393 40 H 5.161763 5.049966 3.426967 5.636362 6.479506 41 H 5.623912 5.704603 3.426535 5.379796 7.007020 42 H 4.969453 2.862398 3.711563 6.238418 5.568326 43 H 4.949660 5.364129 7.153280 5.830692 3.498204 44 H 6.419488 4.448450 4.798545 7.183227 6.978360 45 H 6.339650 6.867101 8.570008 6.883399 4.849153 46 H 4.546969 5.148481 6.111427 4.615962 3.709013 47 H 8.285558 8.718970 10.374758 8.627714 6.868254 48 H 7.027570 7.463003 8.476430 6.967885 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983574 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439897 4.090438 6.840391 4.147340 4.709939 22 C 6.648543 7.243178 1.373374 8.011387 8.523865 23 C 2.370383 2.387632 8.613852 1.388699 1.387838 24 C 7.880919 7.709735 1.467738 9.232387 9.085561 25 C 4.602946 4.080658 7.279562 5.198224 4.728679 26 C 9.106648 9.076558 2.508199 10.473416 10.449420 27 C 8.053488 7.460819 2.478564 9.350563 8.835529 28 C 10.293003 10.057127 3.777475 11.649524 11.440029 29 C 9.369782 8.619517 3.758545 10.646592 9.979892 30 C 10.414185 9.856196 4.267154 11.731558 11.230806 31 C 11.753774 11.065041 5.695680 13.054212 12.426721 32 H 2.755101 3.857031 4.315346 3.989171 4.830321 33 H 4.123340 4.468694 3.612840 5.446799 5.718615 34 H 2.909148 4.161198 4.713759 4.189094 5.155992 35 H 4.550845 3.809546 4.075211 5.572534 4.968499 36 H 3.362123 2.986569 5.339830 4.148943 3.837234 37 H 4.552750 4.616872 4.323530 5.521847 5.572834 38 H 3.982395 2.866162 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524349 3.870427 2.149184 40 H 2.154288 3.869943 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348084 4.591110 7.109973 3.980727 5.090020 43 H 7.567352 8.279028 2.219692 8.921957 9.548459 44 H 5.483711 4.605625 7.994931 5.958428 5.140003 45 H 9.245806 9.484219 2.740926 10.618045 10.833726 46 H 7.274658 6.488058 2.666038 8.525531 7.850905 47 H 11.234357 11.094292 4.655296 12.600708 12.476572 48 H 9.697081 8.688946 4.628185 10.915312 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711902 8.835111 0.000000 24 C 7.860295 2.536344 9.745382 0.000000 25 C 2.089828 7.649764 5.229730 8.000322 0.000000 26 C 8.956472 3.029917 11.059128 1.403617 9.169626 27 C 7.983297 3.768200 9.669928 1.403621 7.768640 28 C 10.003520 4.411547 12.148267 2.425143 10.004851 29 C 9.139167 4.951283 10.892459 2.426007 8.733128 30 C 10.088719 5.212541 12.075889 2.799650 9.808990 31 C 11.324069 6.617391 13.335234 4.228202 10.894860 32 H 4.797873 4.233764 4.857156 5.688929 5.924621 33 H 3.247275 3.775305 6.101354 4.631378 3.889951 34 H 2.645771 4.497637 5.139724 5.981850 4.132603 35 H 6.304829 4.871553 5.719316 4.864151 6.452138 36 H 5.961848 5.803181 4.322925 6.375288 6.415505 37 H 6.876198 4.697747 5.948901 5.370393 7.496886 38 H 3.671094 5.579705 5.075965 5.536582 3.129198 39 H 4.554384 7.206553 3.375023 7.310000 4.103270 40 H 4.637733 8.530781 2.164090 9.965470 5.932838 41 H 5.519946 9.390089 2.146725 9.746126 5.204043 42 H 1.080769 6.922607 4.803430 8.247876 3.149724 43 H 7.584461 1.081201 9.808005 2.945851 8.443437 44 H 3.135173 8.478642 5.778312 8.578899 1.081216 45 H 9.135438 2.738616 11.322613 2.164558 9.573080 46 H 7.325269 4.029016 8.748693 2.148149 7.001401 47 H 10.886376 5.076619 13.148527 3.409852 10.947170 48 H 9.441497 5.892845 11.027410 3.411071 8.806623 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810324 6.134415 8.076450 7.512777 8.386296 33 H 5.731900 4.911282 6.825834 6.150538 7.008381 34 H 7.024879 6.428252 8.244712 7.741125 8.563293 35 H 6.187818 4.660838 7.125691 5.841476 6.979796 36 H 7.661148 6.340365 8.715527 7.574402 8.680374 37 H 6.510389 5.573784 7.606914 6.818050 7.743774 38 H 6.874906 5.163934 7.722062 6.239960 7.448552 39 H 8.704086 6.881618 9.575456 7.946369 9.241525 40 H 11.150003 10.190678 12.375510 11.514752 12.545682 41 H 11.133079 9.363959 12.047913 10.426414 11.729343 42 H 9.279397 8.531258 10.408374 9.745071 10.622642 43 H 2.927560 4.311151 4.259440 5.312242 5.292622 44 H 9.750878 8.196860 10.477816 9.042860 10.155991 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323256 3.300970 0.000000 34 H 9.926241 2.578027 1.778472 0.000000 35 H 8.219051 3.061663 4.289574 4.727716 0.000000 36 H 9.955284 2.501189 4.743112 4.520029 1.775664 37 H 9.049634 2.483864 4.905994 4.855765 1.774300 38 H 8.613745 4.033237 2.566725 3.473949 3.486973 39 H 10.381274 4.310387 4.507694 4.621275 3.491039 40 H 13.895330 4.521077 6.125988 4.662504 6.452585 41 H 12.859455 5.808583 6.569947 6.159439 5.525958 42 H 11.905813 4.726944 3.641031 2.544233 6.711968 43 H 6.626644 5.172323 4.590776 5.263127 5.934271 44 H 11.147537 6.857715 4.779915 5.184219 7.047459 45 H 4.583082 6.842647 5.943530 7.047768 6.647657 46 H 4.597639 5.563058 4.413127 5.916013 3.817506 47 H 2.673705 8.957234 7.720727 9.090638 8.141809 48 H 2.673387 8.041607 6.637215 8.267292 6.066420 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821909 0.000000 39 H 3.133984 4.672333 2.394604 0.000000 40 H 4.961070 6.180687 6.006823 4.954206 0.000000 41 H 4.505256 6.274437 4.731557 2.501090 4.303193 42 H 6.195813 7.016117 4.496699 5.224845 4.234384 43 H 6.849190 5.674888 6.556682 8.261252 9.376088 44 H 7.091690 8.242648 3.647940 4.459927 6.724311 45 H 7.970154 6.712358 7.409595 9.223246 11.207161 46 H 5.513701 4.974401 4.243013 5.854091 9.416322 47 H 9.700432 8.515542 8.757588 10.637846 13.290390 48 H 7.821902 7.237617 6.324897 7.910475 11.840004 41 42 43 44 45 41 H 0.000000 42 H 5.989749 0.000000 43 H 10.432982 7.587229 0.000000 44 H 5.409188 4.166874 9.274837 0.000000 45 H 11.589707 9.337871 2.281226 10.236696 0.000000 46 H 8.334679 7.935855 4.777594 7.401104 4.298879 47 H 13.105067 11.246643 4.716159 11.429296 2.459447 48 H 10.351901 10.136486 6.332085 8.996035 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1698438200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1155853125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2584. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2985 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2584. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2241 2106. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001294 -0.000001666 -0.000001215 2 9 0.000000897 -0.000001219 0.000001080 3 9 -0.000000681 0.000000897 0.000002677 4 8 -0.000000462 0.000000817 0.000000701 5 7 0.000000336 -0.000000436 0.000002396 6 7 0.000000127 -0.000000155 -0.000001418 7 7 -0.000000222 0.000000261 0.000002784 8 7 0.000000242 -0.000000515 0.000004224 9 7 -0.000000805 0.000001231 -0.000003395 10 6 -0.000000184 0.000000144 0.000000463 11 6 0.000000191 -0.000000345 -0.000000671 12 6 0.000000481 -0.000000847 0.000001214 13 6 -0.000000265 0.000000202 0.000001283 14 6 -0.000000394 0.000000681 -0.000001227 15 6 0.000000524 -0.000000650 -0.000001288 16 6 0.000000349 -0.000000284 0.000001130 17 6 -0.000000751 0.000001116 0.000001552 18 6 0.000000719 -0.000000608 -0.000001838 19 6 0.000000018 -0.000000190 0.000001832 20 6 -0.000000914 0.000001370 0.000001958 21 6 0.000000505 -0.000000957 0.000003118 22 6 0.000001063 -0.000001596 -0.000002037 23 6 -0.000000602 0.000000601 0.000002313 24 6 0.000000152 -0.000000300 -0.000002226 25 6 -0.000000066 0.000000185 0.000003440 26 6 0.000000393 -0.000000770 -0.000002807 27 6 -0.000000405 0.000000470 -0.000001708 28 6 0.000000370 -0.000000342 -0.000003128 29 6 -0.000000739 0.000000991 -0.000002310 30 6 -0.000000314 0.000000481 -0.000002744 31 6 -0.000000446 0.000000922 -0.000003225 32 1 0.000000504 -0.000000738 -0.000000561 33 1 0.000000595 -0.000000843 0.000000865 34 1 0.000000995 -0.000001316 0.000001128 35 1 -0.000000760 0.000001047 -0.000001302 36 1 -0.000000578 0.000000836 -0.000000888 37 1 -0.000000206 0.000000333 -0.000002087 38 1 -0.000000606 0.000000766 0.000001291 39 1 -0.000001228 0.000001611 0.000001319 40 1 0.000000456 -0.000000685 0.000001995 41 1 -0.000001464 0.000002006 0.000002282 42 1 0.000001067 -0.000001556 0.000003086 43 1 0.000001502 -0.000002134 -0.000002212 44 1 -0.000000618 0.000000758 0.000004241 45 1 0.000001095 -0.000001408 -0.000003075 46 1 -0.000000646 0.000000931 -0.000001444 47 1 0.000000605 -0.000000732 -0.000003582 48 1 -0.000001123 0.000001635 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001464 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 0.000000046 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= -8.82D-11 DEPred=-2.20D-11 R= 4.01D+00 Trust test= 4.01D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.36341021D-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= 1.94037784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94146 R17 2.92868 -0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 0.00000 -0.00000 -0.00000 2.62426 R35 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62264 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 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R40 2.65245 -0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 -0.00000 0.00000 -0.00000 -0.00000 2.65246 R42 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61865 R44 2.05089 -0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 -0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 -0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 -0.00000 0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 -0.00000 -0.00000 1.91743 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 -0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 -0.00000 0.00000 -0.00000 -0.00000 2.14229 A28 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92853 A32 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89643 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 0.00000 0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 -0.00000 -0.00000 2.04593 A41 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A42 2.13214 -0.00000 0.00000 -0.00000 -0.00000 2.13214 A43 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 A44 2.09290 -0.00000 0.00000 -0.00000 -0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 A49 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 -0.00000 -0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A55 2.14139 -0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 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2.10125 A77 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A78 2.08872 -0.00000 0.00000 -0.00000 -0.00000 2.08872 A79 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A80 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A81 2.09582 -0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 0.00000 0.00000 0.00000 0.00000 2.09323 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12653 0.00000 0.00000 0.00000 0.00000 -3.12652 D3 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 0.00000 0.00000 -0.00000 -0.00000 -2.85315 D6 -0.76857 -0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 -0.00000 0.00000 -0.00001 -0.00001 3.00617 D9 0.01312 -0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 -0.00000 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3.13916 D101 -3.13174 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 0.00000 -0.00000 -0.00000 0.02242 D103 0.00783 -0.00000 0.00000 -0.00000 -0.00000 0.00783 D104 -3.12119 -0.00000 0.00000 -0.00000 -0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 0.00000 0.00000 3.12494 D112 -0.01042 0.00000 0.00000 0.00000 0.00000 -0.01041 D113 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00454 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D123 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.757815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761878 -1.632783 2.627174 2 9 0 -3.562663 -1.018517 1.751298 3 9 0 -6.953583 -0.906305 -1.481010 4 8 0 -0.769907 0.275816 -1.203403 5 7 0 -2.139056 1.986197 0.764151 6 7 0 1.556394 -1.068325 0.257607 7 7 0 -1.855464 2.696751 -0.349156 8 7 0 -3.726682 3.486143 0.631590 9 7 0 8.613814 0.927529 -1.746050 10 6 0 -1.497875 -0.216069 -0.101648 11 6 0 -0.873038 -1.582423 0.305176 12 6 0 -1.382073 0.793757 1.068266 13 6 0 -2.971753 -0.418643 -0.466335 14 6 0 -0.802255 -2.536132 -0.888746 15 6 0 0.489376 -1.405796 0.914327 16 6 0 -3.934346 -0.803644 0.467645 17 6 0 -3.417767 -0.208005 -1.772169 18 6 0 2.655994 -0.964093 1.077920 19 6 0 -5.274481 -0.974186 0.158667 20 6 0 -4.752306 -0.367951 -2.134257 21 6 0 -3.261221 2.458865 1.325382 22 6 0 2.411949 -1.233479 2.402318 23 6 0 -5.660314 -0.748652 -1.156154 24 6 0 3.943146 -0.572106 0.491542 25 6 0 -2.836354 3.584687 -0.383241 26 6 0 5.139643 -0.644938 1.221769 27 6 0 3.983058 -0.109430 -0.833030 28 6 0 6.342573 -0.258786 0.652484 29 6 0 5.180601 0.277881 -1.414170 30 6 0 6.368008 0.206158 -0.671384 31 6 0 7.605754 0.603563 -1.263683 32 1 0 -1.530974 -2.008813 1.069281 33 1 0 -0.331599 1.063821 1.198898 34 1 0 -1.765745 0.383476 2.000969 35 1 0 -0.133826 -2.135137 -1.652079 36 1 0 -1.794013 -2.674791 -1.327220 37 1 0 -0.424405 -3.511139 -0.570266 38 1 0 -0.985535 1.225449 -1.277854 39 1 0 -2.686367 0.083522 -2.517736 40 1 0 -5.988707 -1.269888 0.918396 41 1 0 -5.088730 -0.202484 -3.152005 42 1 0 -3.687353 2.035980 2.224071 43 1 0 3.095248 -1.209112 3.239876 44 1 0 -2.900794 4.328134 -1.165649 45 1 0 5.137251 -1.017209 2.241202 46 1 0 3.057630 -0.056170 -1.396371 47 1 0 7.264181 -0.319462 1.222288 48 1 0 5.204284 0.637561 -2.437903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454900 0.000000 3 F 8.771163 4.686017 0.000000 4 O 4.545596 4.266737 6.301772 0.000000 5 N 4.998329 3.468346 6.048718 2.944697 0.000000 6 N 2.562171 5.332761 8.687276 3.058258 4.821104 7 N 5.869743 4.596700 6.344598 2.787310 1.350838 8 N 7.094571 4.644632 5.845474 4.734544 2.188142 9 N 9.345223 12.817376 15.677278 9.421965 11.092615 10 C 3.815761 2.888024 5.669552 1.409167 2.451672 11 C 2.840275 3.105373 6.373431 2.395725 3.814251 12 C 3.593719 2.916478 6.358518 2.409043 1.444791 13 C 4.998394 2.372113 4.137916 2.423566 2.826790 14 C 3.952752 4.110090 6.391084 2.829684 4.997056 15 C 1.749178 4.155662 7.834844 2.983018 4.293812 16 C 5.235032 1.353545 3.594940 3.737821 3.330795 17 C 6.233269 3.618390 3.615853 2.751134 3.589226 18 C 2.536732 6.255245 9.944619 4.298675 5.638720 19 C 6.554762 2.338538 2.347879 4.869181 4.354465 20 C 7.394407 4.115340 2.358427 4.140100 4.557616 21 C 5.884010 3.516313 5.730074 4.167385 1.340765 22 C 1.712524 6.013819 10.143987 5.040179 5.810469 23 C 7.505985 3.595308 1.342733 4.996783 4.854506 24 C 3.975730 7.623873 11.078870 5.079831 6.603970 25 C 7.016543 5.125746 6.190774 3.986413 2.087559 26 C 4.702747 8.726402 12.394331 6.453838 7.753176 27 C 4.966852 8.027646 10.984763 4.782914 6.665052 28 C 6.077124 9.994913 13.481797 7.370040 8.774420 29 C 6.285557 9.388584 12.192014 5.954241 7.825651 30 C 6.759504 10.295020 13.392455 7.158054 8.809054 31 C 8.184049 11.681386 14.639031 8.382288 10.049135 32 H 2.797427 2.360846 6.092964 3.311170 4.052527 33 H 3.241503 3.883433 7.410397 2.565953 2.075255 34 H 3.293374 2.292779 6.379763 3.357273 2.058591 35 H 4.400756 4.958501 6.931694 2.533497 5.181169 36 H 4.822406 3.917734 5.456405 3.125733 5.120322 37 H 3.893470 4.631575 7.088356 3.855031 5.911125 38 H 5.145113 4.566480 6.340603 0.976647 2.465590 39 H 6.426990 4.495224 4.501521 2.331795 3.832819 40 H 6.972948 2.577325 2.611576 5.841840 5.044372 41 H 8.347112 5.199728 2.601012 4.762148 5.369095 42 H 5.780828 3.093383 5.749167 4.832933 2.128630 43 H 2.449391 6.824952 11.106641 6.073481 6.613407 44 H 7.958217 6.126445 6.627511 4.578579 3.128744 45 H 4.435290 8.713696 12.651302 6.959291 8.009168 46 H 4.893373 7.393389 10.047601 3.846751 5.987041 47 H 6.780743 10.862278 14.484372 8.413377 9.692617 48 H 7.109462 9.856539 12.292799 6.111122 8.123830 6 7 8 9 10 6 N 0.000000 7 N 5.117102 0.000000 8 N 6.985266 2.255318 0.000000 9 N 7.602976 10.709213 12.825269 0.000000 10 C 3.191232 2.945106 4.383103 10.308158 0.000000 11 C 2.483687 4.438991 5.825821 10.025356 1.556551 12 C 3.571990 2.419622 3.596779 10.385376 1.549793 13 C 4.631447 3.311422 4.125859 11.733509 1.531781 14 C 3.005297 5.365023 6.865238 10.069473 2.546783 15 C 1.297573 4.891375 6.464221 8.861631 2.529194 16 C 5.501127 4.152310 4.297938 12.858994 2.570162 17 C 5.440811 3.592125 4.418168 12.085076 2.544934 18 C 1.375826 5.982606 7.793739 6.859203 4.382413 19 C 6.832240 5.042156 4.744878 14.146703 3.860733 20 C 6.783158 4.579376 4.853437 13.434364 3.840038 21 C 6.065528 2.199277 1.324123 12.361033 3.507289 22 C 2.314959 6.420913 7.943116 7.768015 4.753072 23 C 7.360828 5.196049 4.986826 14.384307 4.326838 24 C 2.448988 6.709402 8.678437 5.391740 5.484829 25 C 6.430975 1.323532 1.353617 11.833177 4.039377 26 C 3.734773 7.909880 9.799279 4.832232 6.781740 27 C 2.828014 6.495931 8.632111 4.832473 5.530544 28 C 4.870194 8.771903 10.743130 3.509821 7.876748 29 C 4.212124 7.516076 9.685958 3.509863 6.824129 30 C 5.063493 8.598394 10.693868 2.592089 7.897784 31 C 6.457885 9.733059 11.845904 1.163537 9.214020 32 H 3.327939 4.925403 5.933570 10.930001 2.141519 33 H 2.999433 2.717553 4.209046 9.418690 2.165580 34 H 4.022890 3.298845 3.917527 11.048592 2.202772 35 H 2.764387 5.292333 7.051421 9.268763 2.819093 36 H 4.039510 5.460206 6.747536 11.021570 2.763158 37 H 3.252119 6.374537 7.830162 10.137734 3.497060 38 H 3.752392 1.945247 4.033683 9.615377 1.929747 39 H 5.199068 3.496013 4.751666 11.357902 2.709197 40 H 7.576663 5.867249 5.274356 15.005383 4.724256 41 H 7.518831 5.168708 5.456806 13.820758 4.711593 42 H 6.403169 3.227062 2.154185 12.973405 3.908261 43 H 3.358842 7.255788 8.682587 7.738169 5.766168 44 H 7.142406 2.102567 2.149676 12.020282 4.873403 45 H 4.093873 8.330757 10.071760 5.636194 7.082066 46 H 2.452306 5.728326 7.917543 5.653417 4.738617 47 H 5.836972 9.733186 11.646057 3.491064 8.862117 48 H 4.845918 7.644813 9.863993 3.491080 7.148825 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529712 3.905669 3.060868 0.000000 15 C 1.502810 2.892067 3.854882 2.489386 0.000000 16 C 3.162989 3.070265 1.395395 3.827703 4.486806 17 C 3.560903 3.635333 1.395886 3.611304 4.890576 18 C 3.665178 4.404102 5.861210 4.277682 2.217227 19 C 4.445685 4.370793 2.449858 4.851551 5.829182 20 C 4.740727 4.792097 2.440266 4.674955 6.151928 21 C 4.803774 2.523864 3.402072 5.991567 5.401069 22 C 3.912915 4.503774 6.154460 4.781120 2.437231 23 C 5.074314 5.062649 2.795194 5.183370 6.522072 24 C 4.924541 5.527762 6.982615 5.318028 3.578032 25 C 5.570238 3.465703 4.006481 6.469739 6.135885 26 C 6.153971 6.680283 8.288284 6.583087 4.722118 27 C 5.200663 5.763272 6.971333 5.365744 4.115779 28 C 7.344228 7.807105 9.382643 7.655734 5.970269 29 C 6.562274 7.035433 8.236773 6.632444 5.501296 30 C 7.522330 7.964635 9.362882 7.679849 6.298507 31 C 8.895492 9.287368 10.656657 8.982921 7.708702 32 H 1.094781 2.806523 2.638675 2.154755 2.114109 33 H 2.845085 1.092472 3.455592 4.188011 2.618013 34 H 2.745432 1.088792 2.861021 4.219345 3.076988 35 H 2.163972 4.187699 3.522239 1.090996 2.739847 36 H 2.169373 4.235431 2.686707 1.093193 3.442202 37 H 2.165090 4.704684 4.007907 1.093087 2.733402 38 H 3.225335 2.418240 2.703084 3.786091 3.728870 39 H 3.745980 3.881369 2.131164 3.614703 4.907390 40 H 5.161761 5.049967 3.426967 5.636348 6.479510 41 H 5.623912 5.704603 3.426535 5.379789 7.007017 42 H 4.969443 2.862397 3.711541 6.238399 5.568331 43 H 4.949659 5.364120 7.153276 5.830698 3.498204 44 H 6.419486 4.448450 4.798538 7.183223 6.978360 45 H 6.339656 6.867093 8.570005 6.883417 4.849158 46 H 4.546962 5.148570 6.111449 4.615908 3.709008 47 H 8.285560 8.718985 10.374760 8.627716 6.868256 48 H 7.027564 7.463091 8.476452 6.967835 6.135398 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620480 6.751685 0.000000 19 C 1.385826 2.786134 7.983580 0.000000 20 C 2.762025 1.392008 8.096689 2.428515 0.000000 21 C 3.439879 4.090418 6.840418 4.147321 4.709917 22 C 6.648547 7.243171 1.373374 8.011392 8.523860 23 C 2.370382 2.387633 8.613853 1.388699 1.387839 24 C 7.880930 7.709734 1.467738 9.232395 9.085559 25 C 4.602938 4.080646 7.279579 5.198216 4.728666 26 C 9.106655 9.076554 2.508199 10.473421 10.449415 27 C 8.053507 7.460825 2.478564 9.350577 8.835531 28 C 10.293012 10.057125 3.777476 11.649532 11.440026 29 C 9.369802 8.619523 3.758545 10.646606 9.979894 30 C 10.414201 9.856198 4.267154 11.731570 11.230805 31 C 11.753792 11.065044 5.695681 13.054226 12.426721 32 H 2.755104 3.857037 4.315346 3.989175 4.830328 33 H 4.123341 4.468692 3.612864 5.446800 5.718614 34 H 2.909151 4.161201 4.713781 4.189099 5.155994 35 H 4.550830 3.809531 4.075210 5.572516 4.968480 36 H 3.362106 2.986568 5.339827 4.148924 3.837227 37 H 4.552744 4.616869 4.323519 5.521839 5.572829 38 H 3.982395 2.866162 4.858446 5.029616 4.178626 39 H 3.355148 1.084345 6.524344 3.870427 2.149183 40 H 2.154288 3.869944 8.651578 1.083857 3.414801 41 H 3.846539 2.167048 8.857374 3.404493 1.084607 42 H 3.348059 4.591086 7.110003 3.980699 5.089993 43 H 7.567355 8.279020 2.219692 8.921962 9.548453 44 H 5.483705 4.605614 7.994946 5.958422 5.139991 45 H 9.245809 9.484213 2.740927 10.618049 10.833721 46 H 7.274682 6.488069 2.666037 8.525547 7.850909 47 H 11.234364 11.094287 4.655296 12.600714 12.476567 48 H 9.697105 8.688955 4.628185 10.915329 10.011840 21 22 23 24 25 21 C 0.000000 22 C 6.854054 0.000000 23 C 4.711881 8.835112 0.000000 24 C 7.860343 2.536345 9.745384 0.000000 25 C 2.089828 7.649755 5.229719 8.000362 0.000000 26 C 8.956497 3.029916 11.059129 1.403617 9.169640 27 C 7.983387 3.768202 9.669934 1.403621 7.768731 28 C 10.003564 4.411548 12.148269 2.425144 10.004884 29 C 9.139267 4.951286 10.892465 2.426007 8.733233 30 C 10.088797 5.212543 12.075893 2.799651 9.809065 31 C 11.324158 6.617394 13.335239 4.228204 10.894948 32 H 4.797863 4.233765 4.857161 5.688928 5.924617 33 H 3.247280 3.775297 6.101354 4.631421 3.889952 34 H 2.645771 4.497638 5.139727 5.981885 4.132604 35 H 6.304818 4.871560 5.719296 4.864143 6.452131 36 H 5.961830 5.803185 4.322910 6.375279 6.415499 37 H 6.876187 4.697754 5.948894 5.370368 7.496881 38 H 3.671090 5.579686 5.075967 5.536593 3.129196 39 H 4.554368 7.206542 3.375023 7.309996 4.103257 40 H 4.637716 8.530789 2.164090 9.965481 5.932831 41 H 5.519924 9.390082 2.146725 9.746120 5.204029 42 H 1.080769 6.922616 4.803401 8.247926 3.149725 43 H 7.584461 1.081201 9.808005 2.945853 8.443423 44 H 3.135173 8.478630 5.778303 8.578937 1.081216 45 H 9.135434 2.738613 11.322612 2.164559 9.573062 46 H 7.325381 4.029019 8.748701 2.148149 7.001522 47 H 10.886406 5.076619 13.148527 3.409852 10.947188 48 H 9.441623 5.892849 11.027418 3.411071 8.806761 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792198 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717248 3.717223 2.451727 2.451546 1.428553 32 H 6.810326 6.134410 8.076451 7.512772 8.386294 33 H 5.731917 4.911366 6.825865 6.150625 7.008444 34 H 7.024896 6.428315 8.244740 7.741192 8.563344 35 H 6.187824 4.660801 7.125690 5.841438 6.979776 36 H 7.661151 6.340335 8.715523 7.574370 8.680356 37 H 6.510386 5.573724 7.606899 6.817987 7.743733 38 H 6.874901 5.163980 7.722068 6.240009 7.448581 39 H 8.704078 6.881620 9.575449 7.946372 9.241524 40 H 11.150012 10.190694 12.375520 11.514769 12.545697 41 H 11.133071 9.363954 12.047904 10.426408 11.729336 42 H 9.279428 8.531345 10.408422 9.745169 10.622721 43 H 2.927559 4.311157 4.259441 5.312249 5.292628 44 H 9.750889 8.196953 10.477847 9.042968 10.156066 45 H 1.085282 3.406924 2.133550 3.878258 3.390362 46 H 3.396480 1.084715 3.876817 2.149166 3.398974 47 H 2.149325 3.877398 1.085228 3.413068 2.159953 48 H 3.878425 2.150583 3.413155 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785041 0.000000 33 H 8.323324 3.300967 0.000000 34 H 9.926298 2.578024 1.778471 0.000000 35 H 8.219029 3.061663 4.289583 4.727719 0.000000 36 H 9.955263 2.501187 4.743116 4.520026 1.775663 37 H 9.049589 2.483866 4.905998 4.855766 1.774300 38 H 8.613779 4.033237 2.566721 3.473950 3.486974 39 H 10.381274 4.310394 4.507692 4.621278 3.491027 40 H 13.895346 4.521079 6.125989 4.662508 6.452567 41 H 12.859448 5.808590 6.569945 6.159441 5.525938 42 H 11.905902 4.726929 3.641037 2.544233 6.711952 43 H 6.626651 5.172324 4.590763 5.263125 5.934280 44 H 11.147627 6.857713 4.779915 5.184220 7.047453 45 H 4.583081 6.842653 5.943518 7.047764 6.647681 46 H 4.597639 5.563051 4.413239 5.916092 3.817445 47 H 2.673705 8.957236 7.720745 9.090657 8.141817 48 H 2.673388 8.041600 6.637321 8.267372 6.066366 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983459 4.821910 0.000000 39 H 3.133993 4.672334 2.394605 0.000000 40 H 4.961048 6.180677 6.006825 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195786 7.016101 4.496694 5.224825 4.234357 43 H 6.849194 5.674898 6.556658 8.261239 9.376097 44 H 7.091687 8.242645 3.647940 4.459916 6.724306 45 H 7.970172 6.712381 7.409574 9.223237 11.207167 46 H 5.513656 4.974317 4.243085 5.854099 9.416340 47 H 9.700436 8.515539 8.757584 10.637838 13.290399 48 H 7.821858 7.237536 6.324965 7.910481 11.840023 41 42 43 44 45 41 H 0.000000 42 H 5.989722 0.000000 43 H 10.432974 7.587237 0.000000 44 H 5.409175 4.166875 9.274819 0.000000 45 H 11.589700 9.337874 2.281217 10.236674 0.000000 46 H 8.334677 7.935961 4.777601 7.401227 4.298879 47 H 13.105058 11.246679 4.716158 11.429310 2.459445 48 H 10.351896 10.136606 6.332093 8.996180 4.963545 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628031 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1695175492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1152589687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3346 2941. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001204 -0.000001789 -0.000001526 2 9 0.000000796 -0.000001189 0.000000969 3 9 -0.000000654 0.000000873 0.000002712 4 8 -0.000000656 0.000000727 0.000000466 5 7 0.000000446 -0.000000659 0.000002256 6 7 0.000000241 -0.000000149 -0.000001371 7 7 -0.000000189 0.000000119 0.000002558 8 7 0.000000318 -0.000000416 0.000003864 9 7 -0.000000794 0.000001248 -0.000003419 10 6 0.000000118 -0.000000052 0.000000667 11 6 0.000000139 -0.000000108 -0.000000530 12 6 0.000000488 -0.000000634 0.000001168 13 6 -0.000000139 0.000000312 0.000001043 14 6 -0.000000364 0.000000454 -0.000001308 15 6 0.000000428 -0.000000593 -0.000000990 16 6 0.000000145 -0.000000450 0.000001577 17 6 -0.000000898 0.000001113 0.000001418 18 6 0.000000330 -0.000000755 -0.000001882 19 6 0.000000168 -0.000000165 0.000001897 20 6 -0.000001042 0.000001307 0.000002064 21 6 0.000000648 -0.000000846 0.000003223 22 6 0.000001259 -0.000001541 -0.000001890 23 6 -0.000000481 0.000000760 0.000002046 24 6 0.000000292 -0.000000299 -0.000002169 25 6 -0.000000361 0.000000237 0.000004025 26 6 0.000000724 -0.000000765 -0.000002820 27 6 -0.000000370 0.000000666 -0.000002051 28 6 0.000000287 -0.000000405 -0.000003104 29 6 -0.000000606 0.000000959 -0.000002138 30 6 -0.000000280 0.000000516 -0.000002888 31 6 -0.000000753 0.000000868 -0.000003054 32 1 0.000000543 -0.000000738 -0.000000589 33 1 0.000000546 -0.000000777 0.000000898 34 1 0.000000896 -0.000001389 0.000001114 35 1 -0.000000720 0.000001094 -0.000001326 36 1 -0.000000595 0.000000841 -0.000000895 37 1 -0.000000228 0.000000373 -0.000002073 38 1 -0.000000600 0.000000853 0.000001301 39 1 -0.000001116 0.000001614 0.000001360 40 1 0.000000447 -0.000000685 0.000002004 41 1 -0.000001464 0.000001997 0.000002290 42 1 0.000000990 -0.000001503 0.000003138 43 1 0.000001571 -0.000002097 -0.000002224 44 1 -0.000000549 0.000000666 0.000004248 45 1 0.000001049 -0.000001454 -0.000003031 46 1 -0.000000632 0.000000945 -0.000001427 47 1 0.000000570 -0.000000744 -0.000003599 48 1 -0.000001153 0.000001666 -0.000002000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004248 RMS 0.000001465 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 0.000000046 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= 4.91D-11 DEPred=-1.76D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.07913979D-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= 1.94037788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 -0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 0.00000 0.00000 0.00000 0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 0.00000 0.00000 0.00000 0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94146 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 0.00000 0.00000 0.00000 0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 0.00000 0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 -0.00000 -0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06584 0.00000 0.00000 0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61883 -0.00000 0.00000 -0.00000 -0.00000 2.61883 R30 2.63051 -0.00000 0.00000 0.00000 0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 0.00000 0.00000 2.59530 R33 2.77362 0.00000 0.00000 0.00000 0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62264 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 -0.00000 -0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61865 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 -0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 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 0.000314 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.433933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632843 2.627166 2 9 0 -3.562653 -1.018486 1.751315 3 9 0 -6.953603 -0.906283 -1.480962 4 8 0 -0.769912 0.275770 -1.203436 5 7 0 -2.139017 1.986197 0.764109 6 7 0 1.556384 -1.068336 0.257608 7 7 0 -1.855431 2.696727 -0.349214 8 7 0 -3.726612 3.486176 0.631557 9 7 0 8.613783 0.927636 -1.746007 10 6 0 -1.497872 -0.216090 -0.101665 11 6 0 -0.873047 -1.582445 0.305175 12 6 0 -1.382048 0.793751 1.068234 13 6 0 -2.971757 -0.418654 -0.466333 14 6 0 -0.802271 -2.536169 -0.888736 15 6 0 0.489369 -1.405823 0.914326 16 6 0 -3.934345 -0.803628 0.467663 17 6 0 -3.417780 -0.208032 -1.772167 18 6 0 2.655985 -0.964117 1.077920 19 6 0 -5.274485 -0.974158 0.158699 20 6 0 -4.752325 -0.367968 -2.134239 21 6 0 -3.261160 2.458899 1.325356 22 6 0 2.411946 -1.233530 2.402313 23 6 0 -5.660328 -0.748640 -1.156121 24 6 0 3.943134 -0.572108 0.491548 25 6 0 -2.836302 3.584685 -0.383293 26 6 0 5.139638 -0.644993 1.221756 27 6 0 3.983032 -0.109353 -0.832997 28 6 0 6.342564 -0.258814 0.652481 29 6 0 5.180572 0.277985 -1.414128 30 6 0 6.367986 0.206210 -0.671360 31 6 0 7.605727 0.603645 -1.263648 32 1 0 -1.530986 -2.008821 1.069285 33 1 0 -0.331569 1.063803 1.198854 34 1 0 -1.765718 0.383487 2.000944 35 1 0 -0.133834 -2.135190 -1.652071 36 1 0 -1.794029 -2.674820 -1.327213 37 1 0 -0.424434 -3.511177 -0.570243 38 1 0 -0.985530 1.225404 -1.277898 39 1 0 -2.686383 0.083473 -2.517745 40 1 0 -5.988708 -1.269838 0.918440 41 1 0 -5.088757 -0.202514 -3.151987 42 1 0 -3.687283 2.036039 2.224060 43 1 0 3.095248 -1.209172 3.239869 44 1 0 -2.900741 4.328120 -1.165712 45 1 0 5.137254 -1.017329 2.241167 46 1 0 3.057598 -0.056053 -1.396324 47 1 0 7.264179 -0.319532 1.222270 48 1 0 5.204245 0.637727 -2.437839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454896 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545624 4.266738 6.301769 0.000000 5 N 4.998361 3.468347 6.048721 2.944697 0.000000 6 N 2.562171 5.332747 8.687276 3.058255 4.821069 7 N 5.869780 4.596699 6.344595 2.787307 1.350838 8 N 7.094600 4.644645 5.845503 4.734552 2.188142 9 N 9.345220 12.817342 15.677277 9.421945 11.092518 10 C 3.815779 2.888026 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814250 12 C 3.593750 2.916478 6.358517 2.409045 1.444791 13 C 4.998401 2.372113 4.137916 2.423565 2.826792 14 C 3.952736 4.110103 6.391099 2.829679 4.997057 15 C 1.749177 4.155654 7.834843 2.983028 4.293807 16 C 5.235031 1.353545 3.594940 3.737821 3.330796 17 C 6.233277 3.618390 3.615853 2.751131 3.589230 18 C 2.536732 6.255228 9.944616 4.298683 5.638694 19 C 6.554758 2.338538 2.347879 4.869179 4.354466 20 C 7.394411 4.115340 2.358427 4.140097 4.557619 21 C 5.884036 3.516326 5.730097 4.167392 1.340764 22 C 1.712524 6.013807 10.143984 5.040202 5.810474 23 C 7.505983 3.595308 1.342733 4.996781 4.854508 24 C 3.975730 7.623851 11.078869 5.079830 6.603921 25 C 7.016577 5.125751 6.190787 3.986417 2.087559 26 C 4.702747 8.726385 12.394331 6.453847 7.753156 27 C 4.966850 8.027612 10.984759 4.782889 6.664951 28 C 6.077122 9.994892 13.481797 7.370043 8.774381 29 C 6.285554 9.388549 12.192012 5.954213 7.825541 30 C 6.759501 10.294990 13.392454 7.158040 8.808974 31 C 8.184046 11.681354 14.639030 8.382271 10.049044 32 H 2.797423 2.360847 6.092957 3.311170 4.052530 33 H 3.241543 3.883432 7.410397 2.565958 2.075255 34 H 3.293398 2.292775 6.379759 3.357273 2.058590 35 H 4.400741 4.958515 6.931720 2.533495 5.181169 36 H 4.822394 3.917756 5.456424 3.125719 5.120324 37 H 3.893443 4.631582 7.088365 3.855030 5.911126 38 H 5.145146 4.566480 6.340601 0.976647 2.465589 39 H 6.427001 4.495224 4.501521 2.331791 3.832823 40 H 6.972941 2.577324 2.611575 5.841839 5.044373 41 H 8.347117 5.199729 2.601012 4.762145 5.369099 42 H 5.780848 3.093403 5.749200 4.832942 2.128631 43 H 2.449393 6.824940 11.106637 6.073506 6.613418 44 H 7.958252 6.126449 6.627522 4.578580 3.128744 45 H 4.435289 8.713687 12.651300 6.959311 8.009182 46 H 4.893371 7.393350 10.047596 3.846706 5.986907 47 H 6.780742 10.862261 14.484373 8.413385 9.692595 48 H 7.109459 9.856498 12.292796 6.111082 8.123690 6 7 8 9 10 6 N 0.000000 7 N 5.117071 0.000000 8 N 6.985232 2.255318 0.000000 9 N 7.602977 10.709116 12.825143 0.000000 10 C 3.191219 2.945103 4.383113 10.308130 0.000000 11 C 2.483688 4.438988 5.825829 10.025357 1.556550 12 C 3.571955 2.419622 3.596780 10.385303 1.549793 13 C 4.631440 3.311420 4.125878 11.733491 1.531781 14 C 3.005310 5.365019 6.865253 10.069504 2.546783 15 C 1.297574 4.891374 6.464218 8.861631 2.529195 16 C 5.501118 4.152307 4.297957 12.858971 2.570163 17 C 5.440810 3.592124 4.418194 12.085071 2.544934 18 C 1.375826 5.982589 7.793709 6.859202 4.382407 19 C 6.832234 5.042152 4.744901 14.146686 3.860733 20 C 6.783160 4.579374 4.853467 13.434365 3.840038 21 C 6.065493 2.199277 1.324123 12.360918 3.507298 22 C 2.314959 6.420929 7.943116 7.768010 4.753079 23 C 7.360826 5.196046 4.986855 14.384301 4.326838 24 C 2.448989 6.709360 8.678380 5.391739 5.484815 25 C 6.430945 1.323532 1.353616 11.833062 4.039382 26 C 3.734771 7.909870 9.799250 4.832232 6.781736 27 C 2.828019 6.495829 8.631997 4.832472 5.530511 28 C 4.870192 8.771873 10.743077 3.509821 7.876738 29 C 4.212127 7.515963 9.685827 3.509862 6.824095 30 C 5.063493 8.598317 10.693768 2.592089 7.897760 31 C 6.457886 9.732970 11.845788 1.163537 9.213994 32 H 3.327940 4.925402 5.933581 10.930004 2.141519 33 H 2.999388 2.717556 4.209042 9.418603 2.165581 34 H 4.022857 3.298845 3.917526 11.048520 2.202771 35 H 2.764396 5.292330 7.051437 9.268793 2.819096 36 H 4.039519 5.460198 6.747558 11.021598 2.763156 37 H 3.252145 6.374533 7.830176 10.137793 3.497060 38 H 3.752379 1.945244 4.033688 9.615332 1.929747 39 H 5.199069 3.496012 4.751691 11.357903 2.709195 40 H 7.576656 5.867245 5.274377 15.005363 4.724257 41 H 7.518835 5.168706 5.456838 13.820768 4.711593 42 H 6.403134 3.227062 2.154185 12.973289 3.908274 43 H 3.358843 7.255811 8.682590 7.738161 5.766178 44 H 7.142377 2.102566 2.149676 12.020163 4.873406 45 H 4.093866 8.330783 10.071769 5.636195 7.082072 46 H 2.452315 5.728184 7.917398 5.653416 4.738571 47 H 5.836969 9.733174 11.646023 3.491064 8.862112 48 H 4.845923 7.644662 9.863826 3.491078 7.148782 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060876 0.000000 15 C 1.502810 2.892060 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827716 4.486802 17 C 3.560902 3.635334 1.395886 3.611310 4.890579 18 C 3.665178 4.404078 5.861205 4.277688 2.217226 19 C 4.445686 4.370792 2.449858 4.851567 5.829178 20 C 4.740727 4.792097 2.440267 4.674966 6.151930 21 C 4.803781 2.523864 3.402091 5.991581 5.401064 22 C 3.912916 4.503778 6.154463 4.781115 2.437231 23 C 5.074315 5.062648 2.795194 5.183385 6.522071 24 C 4.924542 5.527721 6.982607 5.318043 3.578032 25 C 5.570241 3.465703 4.006491 6.469746 6.135884 26 C 6.153968 6.680265 8.288281 6.583084 4.722116 27 C 5.200667 5.763190 6.971313 5.365786 4.115781 28 C 7.344226 7.807072 9.382637 7.655740 5.970267 29 C 6.562278 7.035347 8.236752 6.632488 5.501299 30 C 7.522331 7.964573 9.362868 7.679875 6.298507 31 C 8.895493 9.287298 10.656640 8.982951 7.708702 32 H 1.094781 2.806527 2.638669 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188006 2.618005 34 H 2.745430 1.088792 2.861017 4.219345 3.076977 35 H 2.163972 4.187695 3.522254 1.090996 2.739845 36 H 2.169373 4.235431 2.686715 1.093193 3.442202 37 H 2.165090 4.704682 4.007910 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786088 3.728877 39 H 3.745977 3.881369 2.131164 3.614703 4.907394 40 H 5.161764 5.049966 3.426967 5.636365 6.479505 41 H 5.623912 5.704604 3.426535 5.379797 7.007021 42 H 4.969454 2.862398 3.711565 6.238420 5.568325 43 H 4.949660 5.364129 7.153280 5.830691 3.498204 44 H 6.419489 4.448450 4.798546 7.183228 6.978360 45 H 6.339648 6.867101 8.570008 6.883395 4.849152 46 H 4.546970 5.148462 6.111422 4.615973 3.709013 47 H 8.285557 8.718966 10.374758 8.627713 6.868254 48 H 7.027572 7.462985 8.476425 6.967895 6.135402 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620470 6.751687 0.000000 19 C 1.385826 2.786134 7.983572 0.000000 20 C 2.762025 1.392008 8.096692 2.428515 0.000000 21 C 3.439898 4.090440 6.840385 4.147342 4.709942 22 C 6.648541 7.243178 1.373374 8.011385 8.523865 23 C 2.370383 2.387632 8.613851 1.388699 1.387838 24 C 7.880917 7.709735 1.467738 9.232385 9.085562 25 C 4.602946 4.080661 7.279557 5.198225 4.728681 26 C 9.106646 9.076559 2.508199 10.473414 10.449420 27 C 8.053484 7.460818 2.478564 9.350560 8.835529 28 C 10.293000 10.057128 3.777475 11.649522 11.440030 29 C 9.369778 8.619516 3.758545 10.646589 9.979893 30 C 10.414182 9.856196 4.267153 11.731556 11.230807 31 C 11.753771 11.065041 5.695679 13.054210 12.426722 32 H 2.755100 3.857030 4.315346 3.989170 4.830320 33 H 4.123340 4.468694 3.612833 5.446799 5.718616 34 H 2.909147 4.161198 4.713753 4.189094 5.155992 35 H 4.550848 3.809549 4.075212 5.572538 4.968503 36 H 3.362126 2.986569 5.339831 4.148947 3.837235 37 H 4.552751 4.616872 4.323533 5.521849 5.572835 38 H 3.982394 2.866162 4.858447 5.029614 4.178624 39 H 3.355147 1.084345 6.524350 3.870427 2.149184 40 H 2.154288 3.869943 8.651567 1.083857 3.414800 41 H 3.846540 2.167048 8.857380 3.404493 1.084607 42 H 3.348086 4.591113 7.109966 3.980730 5.090024 43 H 7.567350 8.279029 2.219691 8.921955 9.548459 44 H 5.483711 4.605627 7.994927 5.958429 5.140005 45 H 9.245805 9.484220 2.740926 10.618044 10.833726 46 H 7.274653 6.488057 2.666037 8.525527 7.850905 47 H 11.234355 11.094293 4.655296 12.600707 12.476573 48 H 9.697076 8.688944 4.628185 10.915309 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854049 0.000000 23 C 4.711905 8.835110 0.000000 24 C 7.860285 2.536344 9.745381 0.000000 25 C 2.089828 7.649764 5.229732 8.000314 0.000000 26 C 8.956466 3.029917 11.059128 1.403617 9.169623 27 C 7.983278 3.768199 9.669927 1.403621 7.768621 28 C 10.003511 4.411547 12.148267 2.425143 10.004844 29 C 9.139146 4.951282 10.892458 2.426007 8.733106 30 C 10.088703 5.212540 12.075888 2.799650 9.808975 31 C 11.324051 6.617390 13.335233 4.228202 10.894843 32 H 4.797874 4.233764 4.857155 5.688929 5.924622 33 H 3.247275 3.775305 6.101355 4.631368 3.889951 34 H 2.645771 4.497634 5.139724 5.981841 4.132603 35 H 6.304831 4.871552 5.719320 4.864154 6.452139 36 H 5.961851 5.803181 4.322928 6.375290 6.415506 37 H 6.876199 4.697746 5.948903 5.370398 7.496887 38 H 3.671094 5.579708 5.075965 5.536579 3.129198 39 H 4.554387 7.206554 3.375023 7.310002 4.103272 40 H 4.637735 8.530778 2.164090 9.965467 5.932838 41 H 5.519949 9.390090 2.146725 9.746127 5.204046 42 H 1.080769 6.922604 4.803433 8.247866 3.149724 43 H 7.584459 1.081201 9.808004 2.945850 8.443439 44 H 3.135173 8.478643 5.778314 8.578891 1.081216 45 H 9.135438 2.738616 11.322612 2.164558 9.573083 46 H 7.325245 4.029015 8.748692 2.148149 7.001375 47 H 10.886370 5.076619 13.148527 3.409852 10.947166 48 H 9.441471 5.892844 11.027409 3.411071 8.806595 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717222 2.451727 2.451546 1.428552 32 H 6.810323 6.134416 8.076450 7.512778 8.386297 33 H 5.731895 4.911263 6.825826 6.150519 7.008367 34 H 7.024874 6.428238 8.244704 7.741110 8.563281 35 H 6.187816 4.660846 7.125691 5.841484 6.979800 36 H 7.661147 6.340371 8.715527 7.574409 8.680378 37 H 6.510389 5.573796 7.606917 6.818063 7.743782 38 H 6.874906 5.163925 7.722061 6.239949 7.448546 39 H 8.704088 6.881618 9.575457 7.946370 9.241526 40 H 11.150001 10.190675 12.375507 11.514749 12.545679 41 H 11.133080 9.363960 12.047915 10.426416 11.729345 42 H 9.279390 8.531239 10.408364 9.745051 10.622625 43 H 2.927560 4.311149 4.259439 5.312241 5.292621 44 H 9.750875 8.196841 10.477809 9.042838 10.155975 45 H 1.085282 3.406924 2.133551 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785044 0.000000 33 H 8.323241 3.300971 0.000000 34 H 9.926229 2.578028 1.778472 0.000000 35 H 8.219056 3.061663 4.289572 4.727716 0.000000 36 H 9.955289 2.501189 4.743112 4.520030 1.775664 37 H 9.049644 2.483864 4.905993 4.855764 1.774300 38 H 8.613738 4.033237 2.566726 3.473949 3.486973 39 H 10.381275 4.310385 4.507694 4.621275 3.491041 40 H 13.895327 4.521076 6.125988 4.662504 6.452589 41 H 12.859457 5.808581 6.569948 6.159439 5.525961 42 H 11.905794 4.726946 3.641031 2.544233 6.711970 43 H 6.626643 5.172323 4.590777 5.263125 5.934270 44 H 11.147519 6.857716 4.779915 5.184219 7.047461 45 H 4.583082 6.842645 5.943531 7.047767 6.647652 46 H 4.597639 5.563060 4.413103 5.915995 3.817519 47 H 2.673705 8.957234 7.720722 9.090633 8.141808 48 H 2.673387 8.041609 6.637192 8.267274 6.066431 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983447 4.821909 0.000000 39 H 3.133982 4.672332 2.394604 0.000000 40 H 4.961075 6.180689 6.006823 4.954206 0.000000 41 H 4.505256 6.274437 4.731557 2.501090 4.303193 42 H 6.195817 7.016118 4.496700 5.224847 4.234386 43 H 6.849190 5.674887 6.556686 8.261254 9.376085 44 H 7.091690 8.242649 3.647940 4.459929 6.724312 45 H 7.970151 6.712353 7.409598 9.223248 11.207158 46 H 5.513710 4.974419 4.242999 5.854090 9.416318 47 H 9.700432 8.515543 8.757589 10.637848 13.290388 48 H 7.821911 7.237634 6.324883 7.910474 11.840000 41 42 43 44 45 41 H 0.000000 42 H 5.989752 0.000000 43 H 10.432983 7.587225 0.000000 44 H 5.409191 4.166874 9.274839 0.000000 45 H 11.589708 9.337870 2.281228 10.236700 0.000000 46 H 8.334680 7.935833 4.777592 7.401078 4.298879 47 H 13.105069 11.246636 4.716159 11.429293 2.459447 48 H 10.351903 10.136461 6.332083 8.996005 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628035 0.0601876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1700456956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157871916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2955 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2393 720. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 4 cycles NFock= 4 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 0.000001329 -0.000001681 -0.000001227 2 9 0.000000908 -0.000001230 0.000001110 3 9 -0.000000672 0.000000898 0.000002675 4 8 -0.000000423 0.000000815 0.000000706 5 7 0.000000260 -0.000000395 0.000002419 6 7 0.000000027 -0.000000197 -0.000001410 7 7 -0.000000174 0.000000321 0.000002784 8 7 0.000000257 -0.000000540 0.000004311 9 7 -0.000000853 0.000001211 -0.000003374 10 6 -0.000000202 0.000000156 0.000000470 11 6 0.000000209 -0.000000394 -0.000000690 12 6 0.000000512 -0.000000869 0.000001237 13 6 -0.000000253 0.000000195 0.000001296 14 6 -0.000000398 0.000000705 -0.000001202 15 6 0.000000480 -0.000000606 -0.000001346 16 6 0.000000313 -0.000000277 0.000001087 17 6 -0.000000758 0.000001116 0.000001528 18 6 0.000000756 -0.000000621 -0.000001826 19 6 -0.000000014 -0.000000186 0.000001777 20 6 -0.000000936 0.000001367 0.000001979 21 6 0.000000470 -0.000000990 0.000003144 22 6 0.000001037 -0.000001590 -0.000001967 23 6 -0.000000567 0.000000591 0.000002365 24 6 0.000000168 -0.000000287 -0.000002230 25 6 -0.000000039 0.000000135 0.000003345 26 6 0.000000422 -0.000000759 -0.000002799 27 6 -0.000000383 0.000000465 -0.000001720 28 6 0.000000369 -0.000000336 -0.000003133 29 6 -0.000000735 0.000000998 -0.000002322 30 6 -0.000000350 0.000000468 -0.000002722 31 6 -0.000000367 0.000000946 -0.000003260 32 1 0.000000510 -0.000000733 -0.000000555 33 1 0.000000584 -0.000000844 0.000000862 34 1 0.000000998 -0.000001305 0.000001119 35 1 -0.000000761 0.000001047 -0.000001307 36 1 -0.000000575 0.000000838 -0.000000887 37 1 -0.000000207 0.000000337 -0.000002094 38 1 -0.000000612 0.000000776 0.000001288 39 1 -0.000001235 0.000001609 0.000001320 40 1 0.000000470 -0.000000683 0.000001995 41 1 -0.000001461 0.000002009 0.000002278 42 1 0.000001083 -0.000001549 0.000003059 43 1 0.000001499 -0.000002134 -0.000002208 44 1 -0.000000626 0.000000781 0.000004227 45 1 0.000001109 -0.000001408 -0.000003077 46 1 -0.000000657 0.000000933 -0.000001463 47 1 0.000000607 -0.000000734 -0.000003580 48 1 -0.000001120 0.000001630 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004311 RMS 0.000001465 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 0.000000053 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= -2.32D-11 DEPred=-2.43D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.96710178D-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= 1.94037784D-03 Quartic linear search produced a step of -0.24175. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R4 2.53740 -0.00000 -0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 -0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 -0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 0.00000 0.00000 0.00000 0.00000 2.55271 R8 2.73026 0.00000 0.00000 0.00000 0.00000 2.73026 R9 2.53368 -0.00000 0.00000 -0.00000 -0.00000 2.53368 R10 2.45206 -0.00000 -0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 -0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 -0.00000 -0.00000 -0.00000 -0.00000 2.50223 R14 2.55796 0.00000 0.00000 0.00000 0.00000 2.55796 R15 2.19877 -0.00000 -0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 -0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R23 2.05752 -0.00000 -0.00000 -0.00000 -0.00000 2.05752 R24 2.63692 -0.00000 -0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 -0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06584 -0.00000 -0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06564 R29 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 0.00000 -0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 -0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 -0.00000 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1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 0.00000 1.85975 A3 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A4 1.91268 0.00000 0.00000 0.00000 0.00000 1.91268 A5 2.26708 -0.00000 -0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 0.00000 0.00000 0.00000 0.00000 1.79066 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 -0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A12 1.92269 -0.00000 0.00000 -0.00000 0.00000 1.92269 A13 1.90963 -0.00000 -0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A15 1.94106 0.00000 -0.00000 0.00000 0.00000 1.94106 A16 1.94625 -0.00000 -0.00000 -0.00000 -0.00000 1.94625 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A19 1.90681 -0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 0.00000 0.00000 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1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 -0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 -0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 -0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A63 2.12451 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 -0.00000 0.00000 -0.00000 -0.00000 2.08287 A65 2.07580 -0.00000 -0.00000 0.00000 -0.00000 2.07580 A66 2.00349 -0.00000 -0.00000 -0.00000 -0.00000 2.00348 A67 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 0.00000 -0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 -0.00000 -0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 -0.00000 0.00000 -0.00000 2.07376 A74 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10083 A75 2.08933 0.00000 0.00000 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0.00000 -0.00252 D99 -0.00249 -0.00000 -0.00000 -0.00000 -0.00000 -0.00249 D100 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D101 -3.13174 -0.00000 -0.00000 -0.00000 -0.00000 -3.13174 D102 0.02243 -0.00000 -0.00000 0.00000 -0.00000 0.02243 D103 0.00783 -0.00000 -0.00000 0.00000 -0.00000 0.00783 D104 -3.12119 0.00000 -0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D106 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D107 -0.00616 0.00000 0.00000 -0.00000 0.00000 -0.00616 D108 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 0.00000 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.056215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761876 -1.632822 2.627170 2 9 0 -3.562654 -1.018497 1.751310 3 9 0 -6.953597 -0.906292 -1.480974 4 8 0 -0.769911 0.275783 -1.203427 5 7 0 -2.139029 1.986197 0.764119 6 7 0 1.556387 -1.068332 0.257608 7 7 0 -1.855441 2.696734 -0.349200 8 7 0 -3.726632 3.486167 0.631564 9 7 0 8.613793 0.927601 -1.746020 10 6 0 -1.497873 -0.216084 -0.101661 11 6 0 -0.873044 -1.582439 0.305175 12 6 0 -1.382055 0.793753 1.068242 13 6 0 -2.971756 -0.418652 -0.466334 14 6 0 -0.802266 -2.536159 -0.888738 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803634 0.467658 17 6 0 -3.417777 -0.208025 -1.772167 18 6 0 2.655987 -0.964108 1.077921 19 6 0 -5.274483 -0.974168 0.158691 20 6 0 -4.752321 -0.367964 -2.134243 21 6 0 -3.261177 2.458890 1.325361 22 6 0 2.411945 -1.233510 2.402316 23 6 0 -5.660324 -0.748645 -1.156129 24 6 0 3.943137 -0.572105 0.491547 25 6 0 -2.836317 3.584685 -0.383281 26 6 0 5.139640 -0.644985 1.221757 27 6 0 3.983038 -0.109365 -0.833003 28 6 0 6.342568 -0.258815 0.652479 29 6 0 5.180579 0.277964 -1.414137 30 6 0 6.367993 0.206195 -0.671366 31 6 0 7.605735 0.603619 -1.263658 32 1 0 -1.530983 -2.008818 1.069284 33 1 0 -0.331578 1.063809 1.198866 34 1 0 -1.765726 0.383484 2.000950 35 1 0 -0.133830 -2.135177 -1.652072 36 1 0 -1.794024 -2.674811 -1.327216 37 1 0 -0.424427 -3.511167 -0.570247 38 1 0 -0.985531 1.225416 -1.277886 39 1 0 -2.686380 0.083488 -2.517742 40 1 0 -5.988706 -1.269856 0.918428 41 1 0 -5.088751 -0.202506 -3.151991 42 1 0 -3.687303 2.036023 2.224061 43 1 0 3.095247 -1.209147 3.239873 44 1 0 -2.900757 4.328124 -1.165697 45 1 0 5.137255 -1.017310 2.241172 46 1 0 3.057605 -0.056070 -1.396331 47 1 0 7.264182 -0.319528 1.222270 48 1 0 5.204254 0.637694 -2.437852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454895 0.000000 3 F 8.771159 4.686016 0.000000 4 O 4.545615 4.266737 6.301771 0.000000 5 N 4.998351 3.468349 6.048720 2.944697 0.000000 6 N 2.562171 5.332749 8.687276 3.058256 4.821079 7 N 5.869768 4.596701 6.344597 2.787308 1.350838 8 N 7.094590 4.644644 5.845496 4.734550 2.188142 9 N 9.345221 12.817351 15.677278 9.421952 11.092547 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105373 6.373432 2.395726 3.814250 12 C 3.593740 2.916478 6.358517 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952741 4.110097 6.391095 2.829681 4.997057 15 C 1.749178 4.155655 7.834843 2.983025 4.293808 16 C 5.235030 1.353545 3.594940 3.737821 3.330797 17 C 6.233275 3.618390 3.615853 2.751133 3.589228 18 C 2.536732 6.255231 9.944617 4.298680 5.638701 19 C 6.554758 2.338538 2.347879 4.869180 4.354467 20 C 7.394409 4.115340 2.358427 4.140099 4.557617 21 C 5.884027 3.516325 5.730091 4.167390 1.340764 22 C 1.712524 6.013808 10.143984 5.040194 5.810471 23 C 7.505983 3.595308 1.342733 4.996782 4.854507 24 C 3.975730 7.623856 11.078869 5.079830 6.603934 25 C 7.016566 5.125752 6.190784 3.986416 2.087559 26 C 4.702747 8.726389 12.394331 6.453846 7.753166 27 C 4.966850 8.027619 10.984760 4.782894 6.664974 28 C 6.077123 9.994898 13.481798 7.370043 8.774396 29 C 6.285555 9.388557 12.192013 5.954220 7.825568 30 C 6.759502 10.294998 13.392455 7.158044 8.808998 31 C 8.184047 11.681362 14.639031 8.382276 10.049071 32 H 2.797424 2.360844 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565957 2.075255 34 H 3.293390 2.292776 6.379759 3.357273 2.058590 35 H 4.400745 4.958510 6.931714 2.533497 5.181170 36 H 4.822398 3.917748 5.456419 3.125721 5.120323 37 H 3.893452 4.631577 7.088361 3.855031 5.911126 38 H 5.145136 4.566480 6.340602 0.976647 2.465589 39 H 6.426999 4.495224 4.501521 2.331793 3.832820 40 H 6.972941 2.577324 2.611576 5.841840 5.044374 41 H 8.347116 5.199728 2.601012 4.762147 5.369097 42 H 5.780841 3.093400 5.749190 4.832939 2.128630 43 H 2.449393 6.824940 11.106637 6.073498 6.613412 44 H 7.958241 6.126450 6.627521 4.578580 3.128744 45 H 4.435290 8.713690 12.651301 6.959308 8.009185 46 H 4.893371 7.393358 10.047597 3.846714 5.986935 47 H 6.780743 10.862266 14.484373 8.413385 9.692608 48 H 7.109459 9.856507 12.292797 6.111091 8.123723 6 7 8 9 10 6 N 0.000000 7 N 5.117080 0.000000 8 N 6.985241 2.255318 0.000000 9 N 7.602977 10.709145 12.825180 0.000000 10 C 3.191223 2.945104 4.383110 10.308138 0.000000 11 C 2.483688 4.438989 5.825827 10.025357 1.556551 12 C 3.571965 2.419622 3.596779 10.385325 1.549793 13 C 4.631442 3.311421 4.125873 11.733497 1.531781 14 C 3.005306 5.365021 6.865249 10.069495 2.546784 15 C 1.297573 4.891374 6.464218 8.861631 2.529194 16 C 5.501120 4.152309 4.297953 12.858978 2.570162 17 C 5.440811 3.592124 4.418186 12.085074 2.544934 18 C 1.375826 5.982593 7.793716 6.859202 4.382408 19 C 6.832235 5.042155 4.744896 14.146691 3.860733 20 C 6.783160 4.579374 4.853458 13.434366 3.840038 21 C 6.065502 2.199277 1.324123 12.360953 3.507296 22 C 2.314959 6.420922 7.943113 7.768012 4.753076 23 C 7.360827 5.196048 4.986848 14.384304 4.326838 24 C 2.448988 6.709372 8.678395 5.391739 5.484818 25 C 6.430953 1.323532 1.353616 11.833096 4.039380 26 C 3.734771 7.909877 9.799262 4.832232 6.781738 27 C 2.828018 6.495852 8.632023 4.832472 5.530518 28 C 4.870192 8.771885 10.743096 3.509821 7.876742 29 C 4.212127 7.515990 9.685859 3.509862 6.824104 30 C 5.063493 8.598339 10.693797 2.592089 7.897767 31 C 6.457886 9.732996 11.845822 1.163537 9.214002 32 H 3.327940 4.925402 5.933577 10.930003 2.141519 33 H 2.999401 2.717556 4.209043 9.418629 2.165581 34 H 4.022866 3.298845 3.917526 11.048542 2.202771 35 H 2.764392 5.292332 7.051435 9.268783 2.819096 36 H 4.039516 5.460200 6.747551 11.021589 2.763155 37 H 3.252139 6.374535 7.830172 10.137778 3.497060 38 H 3.752382 1.945245 4.033687 9.615346 1.929747 39 H 5.199070 3.496011 4.751682 11.357905 2.709196 40 H 7.576657 5.867248 5.274374 15.005369 4.724257 41 H 7.518835 5.168706 5.456828 13.820767 4.711593 42 H 6.403143 3.227062 2.154185 12.973323 3.908270 43 H 3.358842 7.255801 8.682585 7.738164 5.766174 44 H 7.142385 2.102567 2.149676 12.020199 4.873406 45 H 4.093867 8.330783 10.071775 5.636195 7.082072 46 H 2.452314 5.728213 7.917428 5.653417 4.738581 47 H 5.836969 9.733184 11.646040 3.491064 8.862116 48 H 4.845923 7.644698 9.863865 3.491079 7.148792 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520317 0.000000 14 C 1.529713 3.905668 3.060874 0.000000 15 C 1.502810 2.892062 3.854882 2.489387 0.000000 16 C 3.162989 3.070265 1.395396 3.827711 4.486802 17 C 3.560903 3.635333 1.395886 3.611310 4.890578 18 C 3.665178 4.404084 5.861206 4.277687 2.217226 19 C 4.445685 4.370792 2.449858 4.851562 5.829178 20 C 4.740727 4.792097 2.440267 4.674964 6.151930 21 C 4.803779 2.523864 3.402085 5.991577 5.401065 22 C 3.912915 4.503775 6.154461 4.781117 2.437231 23 C 5.074315 5.062648 2.795194 5.183381 6.522071 24 C 4.924542 5.527732 6.982609 5.318039 3.578032 25 C 5.570241 3.465703 4.006489 6.469744 6.135884 26 C 6.153968 6.680273 8.288283 6.583082 4.722116 27 C 5.200666 5.763209 6.971318 5.365777 4.115781 28 C 7.344226 7.807084 9.382640 7.655736 5.970267 29 C 6.562277 7.035369 8.236757 6.632478 5.501298 30 C 7.522331 7.964591 9.362872 7.679867 6.298507 31 C 8.895493 9.287319 10.656645 8.982942 7.708702 32 H 1.094781 2.806526 2.638670 2.154755 2.114108 33 H 2.845082 1.092472 3.455593 4.188007 2.618006 34 H 2.745430 1.088792 2.861018 4.219345 3.076980 35 H 2.163972 4.187697 3.522252 1.090996 2.739845 36 H 2.169373 4.235431 2.686713 1.093193 3.442202 37 H 2.165090 4.704682 4.007909 1.093087 2.733404 38 H 3.225335 2.418240 2.703085 3.786089 3.728875 39 H 3.745979 3.881369 2.131164 3.614705 4.907394 40 H 5.161762 5.049966 3.426967 5.636359 6.479505 41 H 5.623913 5.704603 3.426535 5.379796 7.007020 42 H 4.969451 2.862398 3.711558 6.238414 5.568326 43 H 4.949660 5.364124 7.153277 5.830694 3.498204 44 H 6.419488 4.448451 4.798545 7.183227 6.978360 45 H 6.339649 6.867104 8.570008 6.883396 4.849153 46 H 4.546969 5.148485 6.111428 4.615961 3.709013 47 H 8.285557 8.718976 10.374760 8.627710 6.868254 48 H 7.027570 7.463010 8.476432 6.967882 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620472 6.751687 0.000000 19 C 1.385826 2.786134 7.983573 0.000000 20 C 2.762025 1.392008 8.096691 2.428515 0.000000 21 C 3.439894 4.090433 6.840393 4.147337 4.709934 22 C 6.648541 7.243176 1.373374 8.011385 8.523863 23 C 2.370382 2.387633 8.613851 1.388699 1.387839 24 C 7.880920 7.709735 1.467738 9.232387 9.085562 25 C 4.602946 4.080656 7.279563 5.198224 4.728676 26 C 9.106648 9.076559 2.508199 10.473416 10.449420 27 C 8.053489 7.460820 2.478564 9.350564 8.835530 28 C 10.293004 10.057128 3.777475 11.649525 11.440030 29 C 9.369784 8.619519 3.758545 10.646593 9.979893 30 C 10.414187 9.856198 4.267154 11.731560 11.230807 31 C 11.753777 11.065043 5.695680 13.054215 12.426723 32 H 2.755100 3.857032 4.315346 3.989170 4.830322 33 H 4.123340 4.468694 3.612841 5.446799 5.718615 34 H 2.909148 4.161198 4.713760 4.189095 5.155991 35 H 4.550844 3.809547 4.075210 5.572533 4.968500 36 H 3.362120 2.986569 5.339830 4.148940 3.837233 37 H 4.552747 4.616872 4.323531 5.521844 5.572833 38 H 3.982395 2.866162 4.858446 5.029615 4.178625 39 H 3.355147 1.084345 6.524350 3.870427 2.149183 40 H 2.154288 3.869944 8.651569 1.083857 3.414800 41 H 3.846540 2.167048 8.857379 3.404493 1.084607 42 H 3.348079 4.591104 7.109976 3.980722 5.090013 43 H 7.567349 8.279026 2.219691 8.921955 9.548457 44 H 5.483711 4.605623 7.994932 5.958429 5.140002 45 H 9.245807 9.484219 2.740926 10.618045 10.833726 46 H 7.274659 6.488059 2.666037 8.525531 7.850906 47 H 11.234358 11.094293 4.655296 12.600709 12.476573 48 H 9.697082 8.688947 4.628185 10.915314 10.011838 21 22 23 24 25 21 C 0.000000 22 C 6.854048 0.000000 23 C 4.711898 8.835110 0.000000 24 C 7.860301 2.536344 9.745382 0.000000 25 C 2.089828 7.649759 5.229729 8.000327 0.000000 26 C 8.956479 3.029918 11.059129 1.403617 9.169632 27 C 7.983303 3.768199 9.669929 1.403621 7.768646 28 C 10.003530 4.411548 12.148268 2.425143 10.004860 29 C 9.139176 4.951282 10.892460 2.426007 8.733138 30 C 10.088730 5.212541 12.075890 2.799651 9.809001 31 C 11.324083 6.617391 13.335236 4.228203 10.894874 32 H 4.797871 4.233764 4.857156 5.688929 5.924620 33 H 3.247276 3.775300 6.101355 4.631383 3.889952 34 H 2.645771 4.497634 5.139724 5.981854 4.132603 35 H 6.304828 4.871553 5.719315 4.864149 6.452139 36 H 5.961845 5.803183 4.322923 6.375287 6.415503 37 H 6.876196 4.697751 5.948899 5.370392 7.496885 38 H 3.671093 5.579700 5.075966 5.536583 3.129198 39 H 4.554380 7.206551 3.375023 7.310002 4.103266 40 H 4.637731 8.530779 2.164090 9.965470 5.932839 41 H 5.519940 9.390087 2.146725 9.746126 5.204040 42 H 1.080769 6.922605 4.803423 8.247882 3.149725 43 H 7.584456 1.081201 9.808003 2.945851 8.443430 44 H 3.135173 8.478637 5.778312 8.578903 1.081216 45 H 9.135444 2.738617 11.322613 2.164558 9.573085 46 H 7.325274 4.029015 8.748694 2.148149 7.001405 47 H 10.886387 5.076620 13.148528 3.409852 10.947180 48 H 9.441507 5.892845 11.027412 3.411071 8.806634 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411903 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810323 6.134415 8.076450 7.512777 8.386296 33 H 5.731905 4.911287 6.825841 6.150546 7.008389 34 H 7.024883 6.428257 8.244717 7.741131 8.563299 35 H 6.187815 4.660835 7.125687 5.841473 6.979792 36 H 7.661146 6.340363 8.715524 7.574399 8.680371 37 H 6.510386 5.573782 7.606910 6.818047 7.743770 38 H 6.874907 5.163937 7.722065 6.239964 7.448557 39 H 8.704087 6.881619 9.575457 7.946371 9.241528 40 H 11.150003 10.190679 12.375510 11.514753 12.545684 41 H 11.133079 9.363959 12.047913 10.426415 11.729344 42 H 9.279405 8.531264 10.408384 9.745080 10.622652 43 H 2.927561 4.311150 4.259441 5.312242 5.292623 44 H 9.750884 8.196867 10.477825 9.042870 10.156002 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323266 3.300969 0.000000 34 H 9.926249 2.578026 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501189 4.743112 4.520029 1.775663 37 H 9.049630 2.483864 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566725 3.473949 3.486975 39 H 10.381277 4.310388 4.507694 4.621275 3.491042 40 H 13.895332 4.521075 6.125988 4.662504 6.452583 41 H 12.859456 5.808584 6.569947 6.159438 5.525959 42 H 11.905826 4.726941 3.641032 2.544233 6.711966 43 H 6.626645 5.172323 4.590769 5.263123 5.934272 44 H 11.147552 6.857715 4.779915 5.184219 7.047461 45 H 4.583082 6.842646 5.943534 7.047772 6.647654 46 H 4.597639 5.563059 4.413132 5.916017 3.817505 47 H 2.673705 8.957233 7.720734 9.090644 8.141806 48 H 2.673388 8.041607 6.637223 8.267298 6.066416 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983449 4.821910 0.000000 39 H 3.133986 4.672335 2.394605 0.000000 40 H 4.961066 6.180682 6.006824 4.954207 0.000000 41 H 4.505255 6.274437 4.731558 2.501089 4.303193 42 H 6.195808 7.016113 4.496698 5.224839 4.234379 43 H 6.849192 5.674893 6.556676 8.261250 9.376086 44 H 7.091688 8.242648 3.647940 4.459924 6.724313 45 H 7.970152 6.712355 7.409596 9.223247 11.207161 46 H 5.513699 4.974400 4.243016 5.854093 9.416322 47 H 9.700429 8.515538 8.757591 10.637848 13.290391 48 H 7.821899 7.237614 6.324902 7.910477 11.840005 41 42 43 44 45 41 H 0.000000 42 H 5.989742 0.000000 43 H 10.432980 7.587225 0.000000 44 H 5.409186 4.166874 9.274830 0.000000 45 H 11.589707 9.337878 2.281229 10.236701 0.000000 46 H 8.334680 7.935860 4.777593 7.401109 4.298879 47 H 13.105068 11.246654 4.716160 11.429306 2.459447 48 H 10.351902 10.136496 6.332084 8.996046 4.963546 46 47 48 46 H 0.000000 47 H 4.962034 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699384020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1156798711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 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 0.000001247 -0.000001650 -0.000001374 2 9 0.000000834 -0.000001192 0.000001012 3 9 -0.000000676 0.000000886 0.000002690 4 8 -0.000000555 0.000000772 0.000000607 5 7 0.000000530 -0.000000464 0.000002340 6 7 0.000000111 -0.000000185 -0.000001377 7 7 -0.000000295 0.000000157 0.000002685 8 7 0.000000246 -0.000000434 0.000003985 9 7 -0.000000776 0.000001255 -0.000003413 10 6 -0.000000043 0.000000051 0.000000587 11 6 0.000000180 -0.000000268 -0.000000575 12 6 0.000000426 -0.000000753 0.000001200 13 6 -0.000000181 0.000000244 0.000001157 14 6 -0.000000392 0.000000606 -0.000001260 15 6 0.000000455 -0.000000630 -0.000001203 16 6 0.000000267 -0.000000384 0.000001372 17 6 -0.000000835 0.000001123 0.000001476 18 6 0.000000542 -0.000000624 -0.000001796 19 6 0.000000085 -0.000000174 0.000001867 20 6 -0.000000984 0.000001336 0.000002006 21 6 0.000000540 -0.000000952 0.000003147 22 6 0.000001191 -0.000001659 -0.000001988 23 6 -0.000000529 0.000000685 0.000002164 24 6 0.000000196 -0.000000323 -0.000002210 25 6 -0.000000140 0.000000216 0.000003759 26 6 0.000000600 -0.000000724 -0.000002790 27 6 -0.000000351 0.000000537 -0.000001936 28 6 0.000000357 -0.000000353 -0.000003212 29 6 -0.000000605 0.000000984 -0.000002186 30 6 -0.000000267 0.000000504 -0.000002807 31 6 -0.000000734 0.000000845 -0.000003083 32 1 0.000000550 -0.000000754 -0.000000582 33 1 0.000000554 -0.000000809 0.000000853 34 1 0.000000967 -0.000001343 0.000001141 35 1 -0.000000740 0.000001077 -0.000001333 36 1 -0.000000593 0.000000831 -0.000000892 37 1 -0.000000209 0.000000356 -0.000002084 38 1 -0.000000602 0.000000811 0.000001275 39 1 -0.000001170 0.000001607 0.000001333 40 1 0.000000452 -0.000000683 0.000002005 41 1 -0.000001461 0.000001999 0.000002293 42 1 0.000001024 -0.000001535 0.000003151 43 1 0.000001540 -0.000002126 -0.000002213 44 1 -0.000000591 0.000000707 0.000004254 45 1 0.000001070 -0.000001430 -0.000003043 46 1 -0.000000648 0.000000952 -0.000001435 47 1 0.000000565 -0.000000741 -0.000003594 48 1 -0.000001148 0.000001652 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 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= -2.46D-11 DEPred=-1.06D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.80034282D-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= 1.94037785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 0.00000 0.00000 3.30547 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 0.00000 0.00000 -0.00000 -0.00000 2.53740 R5 2.66294 -0.00000 0.00000 -0.00000 -0.00000 2.66294 R6 1.84560 -0.00000 0.00000 -0.00000 -0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 0.00000 0.00000 0.00000 0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 R16 2.94145 0.00000 0.00000 0.00000 0.00000 2.94145 R17 2.92868 0.00000 0.00000 0.00000 0.00000 2.92868 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 -0.00000 -0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 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 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 -0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 -0.00000 -0.00000 2.05089 R45 2.61974 -0.00000 0.00000 -0.00000 -0.00000 2.61974 R46 2.04981 0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65198 -0.00000 0.00000 -0.00000 -0.00000 2.65198 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65021 -0.00000 0.00000 -0.00000 -0.00000 2.65021 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69957 -0.00000 0.00000 -0.00000 -0.00000 2.69957 A1 1.56207 0.00000 0.00000 0.00000 0.00000 1.56207 A2 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A3 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A4 1.91268 -0.00000 0.00000 -0.00000 -0.00000 1.91268 A5 2.26708 0.00000 0.00000 -0.00000 -0.00000 2.26708 A6 1.95537 0.00000 0.00000 0.00000 0.00000 1.95537 A7 1.79110 0.00000 0.00000 0.00000 0.00000 1.79110 A8 1.79066 -0.00000 0.00000 -0.00000 -0.00000 1.79066 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90092 -0.00000 0.00000 -0.00000 -0.00000 1.90092 A11 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93594 A12 1.92269 0.00000 0.00000 0.00000 0.00000 1.92269 A13 1.90963 -0.00000 0.00000 -0.00000 -0.00000 1.90963 A14 1.91536 0.00000 0.00000 0.00000 0.00000 1.91536 A15 1.94106 -0.00000 0.00000 -0.00000 -0.00000 1.94106 A16 1.94625 0.00000 0.00000 0.00000 0.00000 1.94625 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92590 0.00000 0.00000 -0.00000 -0.00000 1.92590 A19 1.90682 0.00000 0.00000 0.00000 0.00000 1.90682 A20 1.88357 -0.00000 0.00000 0.00000 0.00000 1.88357 A21 1.91743 -0.00000 0.00000 0.00000 0.00000 1.91743 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A24 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90663 -0.00000 0.00000 -0.00000 -0.00000 1.90663 A27 2.14229 0.00000 0.00000 0.00000 0.00000 2.14229 A28 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A29 2.03462 -0.00000 0.00000 -0.00000 -0.00000 2.03462 A30 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A31 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A32 1.92272 -0.00000 0.00000 -0.00000 -0.00000 1.92272 A33 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A34 1.89644 -0.00000 0.00000 -0.00000 -0.00000 1.89644 A35 1.89370 -0.00000 0.00000 -0.00000 -0.00000 1.89370 A36 1.98367 -0.00000 0.00000 -0.00000 -0.00000 1.98367 A37 2.12105 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A38 2.17841 0.00000 0.00000 0.00000 0.00000 2.17841 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 A41 2.15533 -0.00000 0.00000 -0.00000 -0.00000 2.15533 A42 2.13214 0.00000 0.00000 0.00000 0.00000 2.13214 A43 2.05812 0.00000 0.00000 -0.00000 -0.00000 2.05812 A44 2.09290 -0.00000 0.00000 0.00000 0.00000 2.09290 A45 2.00214 -0.00000 0.00000 -0.00000 -0.00000 2.00214 A46 2.07479 0.00000 0.00000 -0.00000 -0.00000 2.07479 A47 2.20618 -0.00000 0.00000 0.00000 0.00000 2.20618 A48 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 A49 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A50 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A51 2.06627 0.00000 0.00000 0.00000 0.00000 2.06627 A52 2.12225 -0.00000 0.00000 0.00000 0.00000 2.12225 A53 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A54 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A55 2.14139 0.00000 0.00000 -0.00000 -0.00000 2.14139 A56 2.21511 0.00000 0.00000 0.00000 0.00000 2.21511 A57 1.92151 0.00000 0.00000 0.00000 0.00000 1.92151 A58 2.10886 -0.00000 0.00000 -0.00000 -0.00000 2.10886 A59 2.25275 0.00000 0.00000 0.00000 0.00000 2.25275 A60 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A61 2.08502 -0.00000 0.00000 -0.00000 -0.00000 2.08502 A62 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A63 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A64 2.08287 0.00000 0.00000 0.00000 0.00000 2.08287 A65 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A66 2.00348 0.00000 0.00000 0.00000 0.00000 2.00349 A67 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A68 2.15721 -0.00000 0.00000 -0.00000 -0.00000 2.15721 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09972 -0.00000 0.00000 0.00000 0.00000 2.09972 A71 2.07533 0.00000 0.00000 -0.00000 -0.00000 2.07533 A72 2.10860 -0.00000 0.00000 0.00000 0.00000 2.10860 A73 2.07376 -0.00000 0.00000 -0.00000 -0.00000 2.07376 A74 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A75 2.08933 0.00000 0.00000 0.00000 0.00000 2.08933 A76 2.10125 -0.00000 0.00000 -0.00000 -0.00000 2.10125 A77 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A78 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A79 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A80 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A81 2.09582 0.00000 0.00000 -0.00000 -0.00000 2.09582 A82 2.09323 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00513 -0.00000 0.00000 -0.00000 -0.00000 0.00513 D2 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D3 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D4 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D5 -2.85314 -0.00000 0.00000 -0.00000 -0.00000 -2.85314 D6 -0.76857 0.00000 0.00000 -0.00000 -0.00000 -0.76857 D7 1.34122 0.00000 0.00000 -0.00000 -0.00000 1.34122 D8 3.00618 0.00000 0.00000 -0.00000 -0.00000 3.00617 D9 0.01312 0.00000 0.00000 0.00000 0.00000 0.01312 D10 -1.01161 0.00000 0.00000 -0.00000 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3.13430 0.00000 0.00000 0.00000 0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.026197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632822 2.627170 2 9 0 -3.562656 -1.018493 1.751311 3 9 0 -6.953596 -0.906291 -1.480978 4 8 0 -0.769910 0.275785 -1.203425 5 7 0 -2.139030 1.986197 0.764123 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855441 2.696735 -0.349195 8 7 0 -3.726637 3.486163 0.631565 9 7 0 8.613793 0.927601 -1.746021 10 6 0 -1.497873 -0.216083 -0.101659 11 6 0 -0.873044 -1.582438 0.305176 12 6 0 -1.382056 0.793754 1.068245 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802266 -2.536157 -0.888739 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803632 0.467658 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964109 1.077920 19 6 0 -5.274484 -0.974166 0.158689 20 6 0 -4.752318 -0.367964 -2.134245 21 6 0 -3.261181 2.458887 1.325363 22 6 0 2.411947 -1.233513 2.402315 23 6 0 -5.660323 -0.748644 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584685 -0.383277 26 6 0 5.139640 -0.644980 1.221759 27 6 0 3.983040 -0.109374 -0.833006 28 6 0 6.342568 -0.258810 0.652480 29 6 0 5.180581 0.277956 -1.414140 30 6 0 6.367993 0.206193 -0.671368 31 6 0 7.605736 0.603618 -1.263660 32 1 0 -1.530982 -2.008818 1.069284 33 1 0 -0.331579 1.063810 1.198868 34 1 0 -1.765726 0.383484 2.000953 35 1 0 -0.133831 -2.135173 -1.652073 36 1 0 -1.794024 -2.674810 -1.327215 37 1 0 -0.424426 -3.511165 -0.570249 38 1 0 -0.985531 1.225418 -1.277884 39 1 0 -2.686378 0.083487 -2.517742 40 1 0 -5.988707 -1.269852 0.918426 41 1 0 -5.088747 -0.202507 -3.151993 42 1 0 -3.687308 2.036018 2.224061 43 1 0 3.095248 -1.209151 3.239872 44 1 0 -2.900759 4.328124 -1.165693 45 1 0 5.137255 -1.017298 2.241175 46 1 0 3.057607 -0.056083 -1.396336 47 1 0 7.264181 -0.319517 1.222273 48 1 0 5.204256 0.637681 -2.437857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301770 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821081 7 N 5.869767 4.596698 6.344597 2.787308 1.350838 8 N 7.094590 4.644637 5.845491 4.734548 2.188142 9 N 9.345221 12.817353 15.677277 9.421951 11.092549 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110100 6.391093 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884027 3.516318 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016565 5.125747 6.190782 3.986415 2.087559 26 C 4.702747 8.726391 12.394331 6.453845 7.753165 27 C 4.966851 8.027623 10.984760 4.782896 6.664981 28 C 6.077123 9.994900 13.481797 7.370042 8.774395 29 C 6.285555 9.388560 12.192012 5.954221 7.825574 30 C 6.759502 10.295000 13.392454 7.158044 8.809000 31 C 8.184047 11.681364 14.639030 8.382276 10.049073 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565956 2.075255 34 H 3.293389 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931711 2.533496 5.181169 36 H 4.822399 3.917750 5.456417 3.125723 5.120323 37 H 3.893453 4.631581 7.088361 3.855030 5.911126 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331792 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369099 42 H 5.780841 3.093391 5.749185 4.832938 2.128631 43 H 2.449392 6.824944 11.106638 6.073498 6.613414 44 H 7.958240 6.126445 6.627518 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959305 8.009181 46 H 4.893371 7.393362 10.047597 3.846718 5.986946 47 H 6.780742 10.862268 14.484373 8.413383 9.692605 48 H 7.109460 9.856510 12.292796 6.111093 8.123731 6 7 8 9 10 6 N 0.000000 7 N 5.117082 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709147 12.825185 0.000000 10 C 3.191223 2.945105 4.383108 10.308139 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385326 1.549793 13 C 4.631442 3.311421 4.125870 11.733496 1.531781 14 C 3.005306 5.365021 6.865246 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501121 4.152308 4.297947 12.858978 2.570162 17 C 5.440810 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832236 5.042153 4.744890 14.146691 3.860733 20 C 6.783159 4.579376 4.853455 13.434364 3.840038 21 C 6.065504 2.199277 1.324123 12.360956 3.507294 22 C 2.314959 6.420924 7.943117 7.768012 4.753077 23 C 7.360827 5.196048 4.986843 14.384303 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833099 4.039379 26 C 3.734771 7.909875 9.799262 4.832232 6.781738 27 C 2.828018 6.495859 8.632032 4.832472 5.530520 28 C 4.870193 8.771884 10.743097 3.509821 7.876742 29 C 4.212126 7.515997 9.685867 3.509862 6.824106 30 C 5.063493 8.598341 10.693802 2.592089 7.897767 31 C 6.457886 9.732998 11.845827 1.163537 9.214002 32 H 3.327940 4.925403 5.933576 10.930003 2.141519 33 H 2.999403 2.717555 4.209044 9.418630 2.165580 34 H 4.022867 3.298845 3.917527 11.048542 2.202772 35 H 2.764393 5.292331 7.051431 9.268784 2.819095 36 H 4.039516 5.460201 6.747548 11.021589 2.763156 37 H 3.252137 6.374535 7.830170 10.137775 3.497060 38 H 3.752383 1.945246 4.033686 9.615346 1.929747 39 H 5.199068 3.496015 4.751682 11.357902 2.709196 40 H 7.576658 5.867246 5.274366 15.005369 4.724257 41 H 7.518833 5.168709 5.456826 13.820764 4.711593 42 H 6.403145 3.227062 2.154185 12.973327 3.908268 43 H 3.358842 7.255803 8.682589 7.738164 5.766175 44 H 7.142387 2.102567 2.149676 12.020202 4.873405 45 H 4.093868 8.330778 10.071772 5.636194 7.082071 46 H 2.452313 5.728224 7.917440 5.653417 4.738584 47 H 5.836969 9.733181 11.646039 3.491064 8.862115 48 H 4.845922 7.644707 9.863876 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183379 6.522071 24 C 4.924542 5.527734 6.982609 5.318038 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153968 6.680272 8.288282 6.583084 4.722117 27 C 5.200666 5.763215 6.971319 5.365774 4.115781 28 C 7.344227 7.807084 9.382639 7.655737 5.970267 29 C 6.562277 7.035373 8.236758 6.632475 5.501298 30 C 7.522331 7.964592 9.362872 7.679866 6.298507 31 C 8.895493 9.287320 10.656645 8.982942 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739845 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711554 6.238411 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419488 4.448450 4.798543 7.183226 6.978360 45 H 6.339650 6.867101 8.570008 6.883400 4.849154 46 H 4.546968 5.148493 6.111430 4.615955 3.709012 47 H 8.285558 8.718974 10.374759 8.627713 6.868254 48 H 7.027570 7.463016 8.476433 6.967878 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090431 6.840396 4.147332 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602942 4.080656 7.279565 5.198220 4.728676 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293004 10.057127 3.777475 11.649526 11.440028 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065041 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612843 5.446800 5.718615 34 H 2.909149 4.161200 4.713761 4.189097 5.155994 35 H 4.550842 3.809542 4.075211 5.572531 4.968494 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323529 5.521845 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591102 7.109979 3.980715 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483708 4.605623 7.994934 5.958425 5.140001 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234358 11.094291 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229727 8.000330 0.000000 26 C 8.956479 3.029917 11.059128 1.403617 9.169631 27 C 7.983311 3.768199 9.669929 1.403621 7.768654 28 C 10.003531 4.411548 12.148267 2.425143 10.004860 29 C 9.139183 4.951283 10.892459 2.426007 8.733145 30 C 10.088734 5.212541 12.075889 2.799651 9.809005 31 C 11.324087 6.617391 13.335235 4.228203 10.894877 32 H 4.797869 4.233764 4.857156 5.688929 5.924620 33 H 3.247278 3.775302 6.101355 4.631385 3.889951 34 H 2.645771 4.497635 5.139726 5.981855 4.132603 35 H 6.304825 4.871554 5.719312 4.864150 6.452136 36 H 5.961842 5.803182 4.322921 6.375287 6.415503 37 H 6.876194 4.697749 5.948899 5.370389 7.496884 38 H 3.671092 5.579701 5.075966 5.536583 3.129198 39 H 4.554380 7.206550 3.375023 7.309999 4.103268 40 H 4.637725 8.530782 2.164090 9.965472 5.932834 41 H 5.519939 9.390087 2.146725 9.746124 5.204041 42 H 1.080769 6.922608 4.803419 8.247886 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478639 5.778310 8.578906 1.081216 45 H 9.135442 2.738616 11.322612 2.164558 9.573081 46 H 7.325285 4.029016 8.748694 2.148149 7.001417 47 H 10.886386 5.076619 13.148527 3.409852 10.947177 48 H 9.441517 5.892845 11.027411 3.411071 8.806644 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731904 4.911293 6.825840 6.150551 7.008391 34 H 7.024882 6.428261 8.244716 7.741135 8.563300 35 H 6.187818 4.660833 7.125690 5.841470 6.979792 36 H 7.661148 6.340361 8.715525 7.574397 8.680371 37 H 6.510387 5.573776 7.606910 6.818041 7.743767 38 H 6.874906 5.163941 7.722064 6.239967 7.448557 39 H 8.704084 6.881617 9.575455 7.946369 9.241525 40 H 11.150005 10.190681 12.375512 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279406 8.531272 10.408386 9.745088 10.622657 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750883 8.196875 10.477825 9.042878 10.156005 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323267 3.300970 0.000000 34 H 9.926250 2.578027 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501189 4.743113 4.520029 1.775663 37 H 9.049627 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621277 3.491035 40 H 13.895333 4.521078 6.125988 4.662506 6.452582 41 H 12.859453 5.808583 6.569947 6.159441 5.525952 42 H 11.905830 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590772 5.263124 5.934273 44 H 11.147555 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842647 5.943530 7.047768 6.647659 46 H 4.597639 5.563058 4.413142 5.916023 3.817499 47 H 2.673705 8.957234 7.720732 9.090642 8.141809 48 H 2.673388 8.041606 6.637230 8.267303 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234371 43 H 6.849191 5.674892 6.556677 8.261249 9.376089 44 H 7.091688 8.242647 3.647940 4.459926 6.724308 45 H 7.970156 6.712359 7.409592 9.223245 11.207162 46 H 5.513695 4.974390 4.243023 5.854092 9.416324 47 H 9.700432 8.515540 8.757589 10.637845 13.290392 48 H 7.821896 7.237606 6.324906 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409187 4.166874 9.274833 0.000000 45 H 11.589705 9.337876 2.281226 10.236697 0.000000 46 H 8.334678 7.935870 4.777594 7.401121 4.298879 47 H 13.105065 11.246654 4.716159 11.429303 2.459446 48 H 10.351900 10.136505 6.332086 8.996057 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1699778102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1157192670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-22122.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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1363 543. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 814 243. Error on total polarization charges = 0.01044 SCF Done: E(RAPFD) = -1794.26266095 A.U. after 2 cycles NFock= 2 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 0.000001261 -0.000001787 -0.000001391 2 9 0.000000857 -0.000001215 0.000001002 3 9 -0.000000666 0.000000883 0.000002699 4 8 -0.000000511 0.000000794 0.000000599 5 7 0.000000445 -0.000000588 0.000002198 6 7 0.000000107 -0.000000168 -0.000001374 7 7 -0.000000201 0.000000265 0.000002764 8 7 0.000000302 -0.000000354 0.000004009 9 7 -0.000000842 0.000001219 -0.000003392 10 6 -0.000000045 0.000000057 0.000000577 11 6 0.000000191 -0.000000195 -0.000000583 12 6 0.000000495 -0.000000746 0.000001188 13 6 -0.000000193 0.000000275 0.000001165 14 6 -0.000000380 0.000000566 -0.000001269 15 6 0.000000482 -0.000000573 -0.000001175 16 6 0.000000248 -0.000000369 0.000001416 17 6 -0.000000862 0.000001109 0.000001439 18 6 0.000000534 -0.000000754 -0.000001856 19 6 0.000000060 -0.000000184 0.000001835 20 6 -0.000000994 0.000001339 0.000002028 21 6 0.000000567 -0.000000945 0.000003227 22 6 0.000001150 -0.000001500 -0.000001929 23 6 -0.000000513 0.000000688 0.000002168 24 6 0.000000207 -0.000000296 -0.000002194 25 6 -0.000000243 0.000000089 0.000003693 26 6 0.000000617 -0.000000759 -0.000002800 27 6 -0.000000379 0.000000581 -0.000001916 28 6 0.000000320 -0.000000368 -0.000003127 29 6 -0.000000663 0.000000974 -0.000002217 30 6 -0.000000330 0.000000487 -0.000002799 31 6 -0.000000528 0.000000924 -0.000003168 32 1 0.000000512 -0.000000742 -0.000000572 33 1 0.000000556 -0.000000811 0.000000877 34 1 0.000000939 -0.000001352 0.000001114 35 1 -0.000000746 0.000001069 -0.000001312 36 1 -0.000000586 0.000000835 -0.000000891 37 1 -0.000000214 0.000000352 -0.000002085 38 1 -0.000000615 0.000000798 0.000001311 39 1 -0.000001171 0.000001617 0.000001344 40 1 0.000000455 -0.000000687 0.000002005 41 1 -0.000001459 0.000002005 0.000002291 42 1 0.000001013 -0.000001541 0.000003143 43 1 0.000001533 -0.000002109 -0.000002213 44 1 -0.000000585 0.000000717 0.000004249 45 1 0.000001075 -0.000001440 -0.000003047 46 1 -0.000000647 0.000000940 -0.000001443 47 1 0.000000585 -0.000000751 -0.000003587 48 1 -0.000001142 0.000001654 -0.000001998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004249 RMS 0.000001464 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 0.000000018 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= -6.37D-11 DEPred=-1.03D-12 R= 6.20D+01 Trust test= 6.20D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00194 0.00255 0.00369 0.00406 0.00650 Eigenvalues --- 0.00685 0.01027 0.01297 0.01492 0.01542 Eigenvalues --- 0.01828 0.01906 0.01930 0.02051 0.02063 Eigenvalues --- 0.02124 0.02131 0.02163 0.02176 0.02179 Eigenvalues --- 0.02183 0.02197 0.02204 0.02223 0.02237 Eigenvalues --- 0.02245 0.02257 0.02270 0.02279 0.02474 Eigenvalues --- 0.02495 0.02514 0.02740 0.03130 0.04079 Eigenvalues --- 0.04911 0.05197 0.05414 0.05619 0.05667 Eigenvalues --- 0.05684 0.05932 0.06017 0.06510 0.07029 Eigenvalues --- 0.07862 0.08273 0.08817 0.09234 0.12601 Eigenvalues --- 0.14295 0.14919 0.15704 0.15977 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16013 0.16026 Eigenvalues --- 0.16071 0.16111 0.16199 0.16399 0.17316 Eigenvalues --- 0.17935 0.20409 0.20999 0.21893 0.22096 Eigenvalues --- 0.22547 0.22833 0.23230 0.23982 0.24265 Eigenvalues --- 0.24627 0.24757 0.24983 0.25009 0.25231 Eigenvalues --- 0.25475 0.25845 0.26261 0.26603 0.27422 Eigenvalues --- 0.28291 0.28784 0.30969 0.32205 0.32541 Eigenvalues --- 0.33379 0.33880 0.34297 0.34454 0.34462 Eigenvalues --- 0.34560 0.34730 0.34919 0.35323 0.35343 Eigenvalues --- 0.35384 0.35400 0.35469 0.35547 0.35583 Eigenvalues --- 0.35696 0.35913 0.35987 0.36298 0.36455 Eigenvalues --- 0.37858 0.41238 0.41969 0.42329 0.42369 Eigenvalues --- 0.43592 0.44516 0.45260 0.45870 0.46150 Eigenvalues --- 0.46591 0.46938 0.47253 0.47485 0.47819 Eigenvalues --- 0.49430 0.49505 0.49693 0.50524 0.52604 Eigenvalues --- 0.53356 0.53894 0.55538 0.56839 0.61954 Eigenvalues --- 0.63246 0.66557 1.26460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.98089523D-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= 1.94037786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30547 0.00000 0.00000 -0.00000 -0.00000 3.30547 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R4 2.53740 -0.00000 0.00000 0.00000 0.00000 2.53740 R5 2.66294 -0.00000 0.00000 0.00000 0.00000 2.66294 R6 1.84560 -0.00000 0.00000 0.00000 0.00000 1.84560 R7 2.55271 -0.00000 0.00000 -0.00000 -0.00000 2.55271 R8 2.73026 -0.00000 0.00000 -0.00000 -0.00000 2.73026 R9 2.53368 0.00000 0.00000 0.00000 0.00000 2.53368 R10 2.45206 -0.00000 0.00000 -0.00000 -0.00000 2.45206 R11 2.59993 -0.00000 0.00000 -0.00000 -0.00000 2.59993 R12 2.50111 -0.00000 0.00000 -0.00000 -0.00000 2.50111 R13 2.50223 0.00000 0.00000 0.00000 0.00000 2.50223 R14 2.55796 -0.00000 0.00000 -0.00000 -0.00000 2.55796 R15 2.19877 -0.00000 0.00000 -0.00000 -0.00000 2.19877 R16 2.94145 -0.00000 0.00000 -0.00000 -0.00000 2.94145 R17 2.92868 -0.00000 0.00000 -0.00000 -0.00000 2.92868 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83990 -0.00000 0.00000 -0.00000 -0.00000 2.83990 R21 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R22 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R23 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R24 2.63692 0.00000 0.00000 0.00000 0.00000 2.63692 R25 2.63784 0.00000 0.00000 0.00000 0.00000 2.63784 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 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 2.61883 0.00000 0.00000 0.00000 0.00000 2.61883 R30 2.63051 -0.00000 0.00000 -0.00000 -0.00000 2.63051 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00000 0.00000 -0.00000 -0.00000 2.77362 R34 2.62426 0.00000 0.00000 0.00000 0.00000 2.62426 R35 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 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 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R40 2.65245 0.00000 0.00000 0.00000 0.00000 2.65245 R41 2.65246 0.00000 0.00000 0.00000 0.00000 2.65246 R42 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R43 2.61864 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R45 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R46 2.04981 0.00000 0.00000 0.00000 0.00000 2.04981 R47 2.65198 -0.00000 0.00000 0.00000 0.00000 2.65198 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65021 0.00000 0.00000 0.00000 0.00000 2.65021 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69957 0.00000 0.00000 0.00000 0.00000 2.69957 A1 1.56207 -0.00000 0.00000 -0.00000 -0.00000 1.56207 A2 1.85975 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02243 D103 0.00783 -0.00000 0.00000 0.00000 0.00000 0.00783 D104 -3.12119 0.00000 0.00000 0.00000 0.00000 -3.12119 D105 3.13346 0.00000 0.00000 -0.00000 -0.00000 3.13346 D106 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D107 -0.00616 -0.00000 0.00000 -0.00000 -0.00000 -0.00616 D108 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D111 3.12494 -0.00000 0.00000 -0.00000 -0.00000 3.12494 D112 -0.01042 0.00000 0.00000 -0.00000 -0.00000 -0.01042 D113 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13885 0.00000 0.00000 0.00000 0.00000 3.13886 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13430 -0.00000 0.00000 -0.00000 -0.00000 3.13430 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D123 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D124 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.758426D-13 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) 1.7492 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3427 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -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) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -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) 1.3241 -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) 1.4034 -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) 89.5001 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5559 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8426 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5882 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8939 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0342 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6226 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5971 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6609 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9148 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9213 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.162 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4137 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7423 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2145 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5118 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4428 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3461 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2525 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9205 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8607 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9619 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8601 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8559 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0119 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2419 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7444 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6776 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.575 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1989 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4964 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1636 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7727 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6577 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5012 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.656 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5273 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.814 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2841 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2229 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4915 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1629 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9218 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9142 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7141 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8766 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4046 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3733 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9663 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6602 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3883 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5962 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0154 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3888 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6925 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9166 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0946 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.829 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0728 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5288 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4627 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0085 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7258 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.3394 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9347 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7912 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6082 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5993 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7839 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3048 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9074 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8137 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8175 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3685 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7095 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3925 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.897 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6749 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4538 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8712 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0818 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9845 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0025 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.982 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2941 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1367 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2483 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1192 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4731 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.0357 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8463 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2411 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7515 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9612 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.2122 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.69 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5686 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.258 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.7802 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.167 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3302 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5355 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9617 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2501 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.159 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0525 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2089 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1142 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4803 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0128 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5106 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.555 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8597 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.6674 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.9666 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.5713 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.3076 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.6736 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.7886 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9663 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.3997 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9376 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8322 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.4061 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3161 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.2987 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4629 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.447 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.77 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0083 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0817 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1637 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1843 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.2094 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4426 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.7718 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5762 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9292 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3097 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1878 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3667 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3944 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5164 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8646 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8965 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9816 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.666 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6991 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2093 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4257 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.9 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.735 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4222 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1173 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7952 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2557 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2441 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.1325 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1428 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4807 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7159 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1487 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1676 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6971 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0476 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9571 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6638 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3409 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1691 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1313 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3655 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0651 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.043 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0735 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7907 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.0928 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9558 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0922 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9048 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8526 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1443 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1427 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8604 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4353 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.285 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4487 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.831 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5338 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2583 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.353 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8548 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2437 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8864 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0458 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5968 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0542 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8162 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8431 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0273 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0624 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9049 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.582 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2605 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1566 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.999 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9723 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761877 -1.632822 2.627170 2 9 0 -3.562656 -1.018493 1.751311 3 9 0 -6.953596 -0.906291 -1.480978 4 8 0 -0.769910 0.275785 -1.203425 5 7 0 -2.139030 1.986197 0.764123 6 7 0 1.556387 -1.068333 0.257608 7 7 0 -1.855441 2.696735 -0.349195 8 7 0 -3.726637 3.486163 0.631565 9 7 0 8.613793 0.927601 -1.746021 10 6 0 -1.497873 -0.216083 -0.101659 11 6 0 -0.873044 -1.582438 0.305176 12 6 0 -1.382056 0.793754 1.068245 13 6 0 -2.971756 -0.418651 -0.466334 14 6 0 -0.802266 -2.536157 -0.888739 15 6 0 0.489371 -1.405814 0.914327 16 6 0 -3.934345 -0.803632 0.467658 17 6 0 -3.417775 -0.208025 -1.772167 18 6 0 2.655988 -0.964109 1.077920 19 6 0 -5.274484 -0.974166 0.158689 20 6 0 -4.752318 -0.367964 -2.134245 21 6 0 -3.261181 2.458887 1.325363 22 6 0 2.411947 -1.233513 2.402315 23 6 0 -5.660323 -0.748644 -1.156131 24 6 0 3.943138 -0.572107 0.491546 25 6 0 -2.836319 3.584685 -0.383277 26 6 0 5.139640 -0.644980 1.221759 27 6 0 3.983040 -0.109374 -0.833006 28 6 0 6.342568 -0.258810 0.652480 29 6 0 5.180581 0.277956 -1.414140 30 6 0 6.367993 0.206193 -0.671368 31 6 0 7.605736 0.603618 -1.263660 32 1 0 -1.530982 -2.008818 1.069284 33 1 0 -0.331579 1.063810 1.198868 34 1 0 -1.765726 0.383484 2.000953 35 1 0 -0.133831 -2.135173 -1.652073 36 1 0 -1.794024 -2.674810 -1.327215 37 1 0 -0.424426 -3.511165 -0.570249 38 1 0 -0.985531 1.225418 -1.277884 39 1 0 -2.686378 0.083487 -2.517742 40 1 0 -5.988707 -1.269852 0.918426 41 1 0 -5.088747 -0.202507 -3.151993 42 1 0 -3.687308 2.036018 2.224061 43 1 0 3.095248 -1.209151 3.239872 44 1 0 -2.900759 4.328124 -1.165693 45 1 0 5.137255 -1.017298 2.241175 46 1 0 3.057607 -0.056083 -1.396336 47 1 0 7.264181 -0.319517 1.222273 48 1 0 5.204256 0.637681 -2.437857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454898 0.000000 3 F 8.771160 4.686016 0.000000 4 O 4.545614 4.266737 6.301770 0.000000 5 N 4.998350 3.468345 6.048720 2.944697 0.000000 6 N 2.562171 5.332752 8.687275 3.058256 4.821081 7 N 5.869767 4.596698 6.344597 2.787308 1.350838 8 N 7.094590 4.644637 5.845491 4.734548 2.188142 9 N 9.345221 12.817353 15.677277 9.421951 11.092549 10 C 3.815773 2.888025 5.669553 1.409167 2.451673 11 C 2.840275 3.105375 6.373432 2.395726 3.814251 12 C 3.593739 2.916477 6.358518 2.409044 1.444791 13 C 4.998398 2.372113 4.137916 2.423565 2.826791 14 C 3.952742 4.110100 6.391093 2.829680 4.997057 15 C 1.749178 4.155657 7.834843 2.983025 4.293809 16 C 5.235031 1.353545 3.594940 3.737821 3.330795 17 C 6.233274 3.618390 3.615853 2.751132 3.589230 18 C 2.536732 6.255234 9.944617 4.298680 5.638703 19 C 6.554759 2.338538 2.347879 4.869180 4.354466 20 C 7.394409 4.115340 2.358427 4.140098 4.557619 21 C 5.884027 3.516318 5.730087 4.167389 1.340765 22 C 1.712524 6.013811 10.143985 5.040194 5.810473 23 C 7.505983 3.595308 1.342733 4.996782 4.854508 24 C 3.975730 7.623858 11.078869 5.079830 6.603937 25 C 7.016565 5.125747 6.190782 3.986415 2.087559 26 C 4.702747 8.726391 12.394331 6.453845 7.753165 27 C 4.966851 8.027623 10.984760 4.782896 6.664981 28 C 6.077123 9.994900 13.481797 7.370042 8.774395 29 C 6.285555 9.388560 12.192012 5.954221 7.825574 30 C 6.759502 10.295000 13.392454 7.158044 8.809000 31 C 8.184047 11.681364 14.639030 8.382276 10.049073 32 H 2.797424 2.360848 6.092958 3.311170 4.052529 33 H 3.241529 3.883432 7.410397 2.565956 2.075255 34 H 3.293389 2.292776 6.379762 3.357273 2.058590 35 H 4.400746 4.958511 6.931711 2.533496 5.181169 36 H 4.822399 3.917750 5.456417 3.125723 5.120323 37 H 3.893453 4.631581 7.088361 3.855030 5.911126 38 H 5.145135 4.566479 6.340602 0.976647 2.465590 39 H 6.426997 4.495224 4.501521 2.331792 3.832823 40 H 6.972943 2.577324 2.611576 5.841840 5.044372 41 H 8.347115 5.199728 2.601012 4.762146 5.369099 42 H 5.780841 3.093391 5.749185 4.832938 2.128631 43 H 2.449392 6.824944 11.106638 6.073498 6.613414 44 H 7.958240 6.126445 6.627518 4.578580 3.128744 45 H 4.435290 8.713692 12.651301 6.959305 8.009181 46 H 4.893371 7.393362 10.047597 3.846718 5.986946 47 H 6.780742 10.862268 14.484373 8.413383 9.692605 48 H 7.109460 9.856510 12.292796 6.111093 8.123731 6 7 8 9 10 6 N 0.000000 7 N 5.117082 0.000000 8 N 6.985243 2.255318 0.000000 9 N 7.602977 10.709147 12.825185 0.000000 10 C 3.191223 2.945105 4.383108 10.308139 0.000000 11 C 2.483688 4.438990 5.825825 10.025357 1.556551 12 C 3.571966 2.419622 3.596779 10.385326 1.549793 13 C 4.631442 3.311421 4.125870 11.733496 1.531781 14 C 3.005306 5.365021 6.865246 10.069494 2.546783 15 C 1.297573 4.891375 6.464219 8.861631 2.529194 16 C 5.501121 4.152308 4.297947 12.858978 2.570162 17 C 5.440810 3.592126 4.418184 12.085072 2.544934 18 C 1.375826 5.982594 7.793719 6.859202 4.382409 19 C 6.832236 5.042153 4.744890 14.146691 3.860733 20 C 6.783159 4.579376 4.853455 13.434364 3.840038 21 C 6.065504 2.199277 1.324123 12.360956 3.507294 22 C 2.314959 6.420924 7.943117 7.768012 4.753077 23 C 7.360827 5.196048 4.986843 14.384303 4.326838 24 C 2.448988 6.709374 8.678399 5.391739 5.484819 25 C 6.430955 1.323532 1.353616 11.833099 4.039379 26 C 3.734771 7.909875 9.799262 4.832232 6.781738 27 C 2.828018 6.495859 8.632032 4.832472 5.530520 28 C 4.870193 8.771884 10.743097 3.509821 7.876742 29 C 4.212126 7.515997 9.685867 3.509862 6.824106 30 C 5.063493 8.598341 10.693802 2.592089 7.897767 31 C 6.457886 9.732998 11.845827 1.163537 9.214002 32 H 3.327940 4.925403 5.933576 10.930003 2.141519 33 H 2.999403 2.717555 4.209044 9.418630 2.165580 34 H 4.022867 3.298845 3.917527 11.048542 2.202772 35 H 2.764393 5.292331 7.051431 9.268784 2.819095 36 H 4.039516 5.460201 6.747548 11.021589 2.763156 37 H 3.252137 6.374535 7.830170 10.137775 3.497060 38 H 3.752383 1.945246 4.033686 9.615346 1.929747 39 H 5.199068 3.496015 4.751682 11.357902 2.709196 40 H 7.576658 5.867246 5.274366 15.005369 4.724257 41 H 7.518833 5.168709 5.456826 13.820764 4.711593 42 H 6.403145 3.227062 2.154185 12.973327 3.908268 43 H 3.358842 7.255803 8.682589 7.738164 5.766175 44 H 7.142387 2.102567 2.149676 12.020202 4.873405 45 H 4.093868 8.330778 10.071772 5.636194 7.082071 46 H 2.452313 5.728224 7.917440 5.653417 4.738584 47 H 5.836969 9.733181 11.646039 3.491064 8.862115 48 H 4.845922 7.644707 9.863876 3.491079 7.148795 11 12 13 14 15 11 C 0.000000 12 C 2.547087 0.000000 13 C 2.520757 2.520318 0.000000 14 C 1.529713 3.905668 3.060873 0.000000 15 C 1.502810 2.892063 3.854882 2.489387 0.000000 16 C 3.162990 3.070265 1.395396 3.827712 4.486804 17 C 3.560902 3.635334 1.395886 3.611307 4.890577 18 C 3.665178 4.404085 5.861207 4.277686 2.217226 19 C 4.445686 4.370792 2.449858 4.851562 5.829179 20 C 4.740726 4.792098 2.440267 4.674961 6.151929 21 C 4.803778 2.523864 3.402082 5.991575 5.401065 22 C 3.912915 4.503777 6.154462 4.781117 2.437231 23 C 5.074315 5.062649 2.795194 5.183379 6.522071 24 C 4.924542 5.527734 6.982609 5.318038 3.578032 25 C 5.570240 3.465703 4.006487 6.469743 6.135884 26 C 6.153968 6.680272 8.288282 6.583084 4.722117 27 C 5.200666 5.763215 6.971319 5.365774 4.115781 28 C 7.344227 7.807084 9.382639 7.655737 5.970267 29 C 6.562277 7.035373 8.236758 6.632475 5.501298 30 C 7.522331 7.964592 9.362872 7.679866 6.298507 31 C 8.895493 9.287320 10.656645 8.982942 7.708702 32 H 1.094781 2.806526 2.638671 2.154755 2.114108 33 H 2.845083 1.092472 3.455593 4.188007 2.618008 34 H 2.745431 1.088792 2.861019 4.219345 3.076980 35 H 2.163972 4.187696 3.522249 1.090996 2.739845 36 H 2.169373 4.235431 2.686712 1.093193 3.442202 37 H 2.165090 4.704683 4.007909 1.093087 2.733403 38 H 3.225335 2.418240 2.703084 3.786089 3.728875 39 H 3.745977 3.881370 2.131164 3.614701 4.907392 40 H 5.161763 5.049966 3.426967 5.636360 6.479507 41 H 5.623911 5.704604 3.426535 5.379792 7.007019 42 H 4.969449 2.862398 3.711554 6.238411 5.568326 43 H 4.949659 5.364125 7.153278 5.830693 3.498204 44 H 6.419488 4.448450 4.798543 7.183226 6.978360 45 H 6.339650 6.867101 8.570008 6.883400 4.849154 46 H 4.546968 5.148493 6.111430 4.615955 3.709012 47 H 8.285558 8.718974 10.374759 8.627713 6.868254 48 H 7.027570 7.463016 8.476433 6.967878 6.135401 16 17 18 19 20 16 C 0.000000 17 C 2.374533 0.000000 18 C 6.620473 6.751686 0.000000 19 C 1.385826 2.786134 7.983575 0.000000 20 C 2.762025 1.392008 8.096690 2.428515 0.000000 21 C 3.439889 4.090431 6.840396 4.147332 4.709932 22 C 6.648543 7.243175 1.373374 8.011387 8.523863 23 C 2.370382 2.387633 8.613852 1.388699 1.387839 24 C 7.880921 7.709734 1.467738 9.232388 9.085560 25 C 4.602942 4.080656 7.279565 5.198220 4.728676 26 C 9.106649 9.076557 2.508199 10.473417 10.449418 27 C 8.053491 7.460819 2.478564 9.350565 8.835529 28 C 10.293004 10.057127 3.777475 11.649526 11.440028 29 C 9.369785 8.619518 3.758545 10.646594 9.979892 30 C 10.414188 9.856196 4.267154 11.731560 11.230806 31 C 11.753777 11.065041 5.695680 13.054215 12.426721 32 H 2.755101 3.857032 4.315346 3.989172 4.830322 33 H 4.123340 4.468694 3.612843 5.446800 5.718615 34 H 2.909149 4.161200 4.713761 4.189097 5.155994 35 H 4.550842 3.809542 4.075211 5.572531 4.968494 36 H 3.362120 2.986566 5.339830 4.148939 3.837230 37 H 4.552749 4.616869 4.323529 5.521845 5.572831 38 H 3.982394 2.866162 4.858447 5.029615 4.178625 39 H 3.355147 1.084345 6.524348 3.870427 2.149183 40 H 2.154288 3.869944 8.651571 1.083857 3.414800 41 H 3.846540 2.167048 8.857377 3.404493 1.084607 42 H 3.348072 4.591102 7.109979 3.980715 5.090011 43 H 7.567351 8.279026 2.219691 8.921957 9.548457 44 H 5.483708 4.605623 7.994934 5.958425 5.140001 45 H 9.245807 9.484218 2.740926 10.618046 10.833725 46 H 7.274661 6.488059 2.666037 8.525533 7.850905 47 H 11.234358 11.094291 4.655296 12.600710 12.476571 48 H 9.697084 8.688947 4.628185 10.915314 10.011837 21 22 23 24 25 21 C 0.000000 22 C 6.854051 0.000000 23 C 4.711895 8.835110 0.000000 24 C 7.860304 2.536344 9.745382 0.000000 25 C 2.089828 7.649761 5.229727 8.000330 0.000000 26 C 8.956479 3.029917 11.059128 1.403617 9.169631 27 C 7.983311 3.768199 9.669929 1.403621 7.768654 28 C 10.003531 4.411548 12.148267 2.425143 10.004860 29 C 9.139183 4.951283 10.892459 2.426007 8.733145 30 C 10.088734 5.212541 12.075889 2.799651 9.809005 31 C 11.324087 6.617391 13.335235 4.228203 10.894877 32 H 4.797869 4.233764 4.857156 5.688929 5.924620 33 H 3.247278 3.775302 6.101355 4.631385 3.889951 34 H 2.645771 4.497635 5.139726 5.981855 4.132603 35 H 6.304825 4.871554 5.719312 4.864150 6.452136 36 H 5.961842 5.803182 4.322921 6.375287 6.415503 37 H 6.876194 4.697749 5.948899 5.370389 7.496884 38 H 3.671092 5.579701 5.075966 5.536583 3.129198 39 H 4.554380 7.206550 3.375023 7.309999 4.103268 40 H 4.637725 8.530782 2.164090 9.965472 5.932834 41 H 5.519939 9.390087 2.146725 9.746124 5.204041 42 H 1.080769 6.922608 4.803419 8.247886 3.149725 43 H 7.584460 1.081201 9.808004 2.945851 8.443434 44 H 3.135173 8.478639 5.778310 8.578906 1.081216 45 H 9.135442 2.738616 11.322612 2.164558 9.573081 46 H 7.325285 4.029016 8.748694 2.148149 7.001417 47 H 10.886386 5.076619 13.148527 3.409852 10.947177 48 H 9.441517 5.892845 11.027411 3.411071 8.806644 26 27 28 29 30 26 C 0.000000 27 C 2.417986 0.000000 28 C 1.385727 2.792199 0.000000 29 C 2.793107 1.386306 2.430895 0.000000 30 C 2.411902 2.411164 1.403370 1.402430 0.000000 31 C 3.717247 3.717223 2.451727 2.451546 1.428553 32 H 6.810324 6.134414 8.076450 7.512776 8.386296 33 H 5.731904 4.911293 6.825840 6.150551 7.008391 34 H 7.024882 6.428261 8.244716 7.741135 8.563300 35 H 6.187818 4.660833 7.125690 5.841470 6.979792 36 H 7.661148 6.340361 8.715525 7.574397 8.680371 37 H 6.510387 5.573776 7.606910 6.818041 7.743767 38 H 6.874906 5.163941 7.722064 6.239967 7.448557 39 H 8.704084 6.881617 9.575455 7.946369 9.241525 40 H 11.150005 10.190681 12.375512 11.514754 12.545685 41 H 11.133077 9.363957 12.047911 10.426412 11.729341 42 H 9.279406 8.531272 10.408386 9.745088 10.622657 43 H 2.927561 4.311151 4.259440 5.312243 5.292623 44 H 9.750883 8.196875 10.477825 9.042878 10.156005 45 H 1.085282 3.406924 2.133550 3.878259 3.390362 46 H 3.396481 1.084715 3.876818 2.149166 3.398974 47 H 2.149325 3.877399 1.085228 3.413069 2.159953 48 H 3.878425 2.150583 3.413156 1.085338 2.158923 31 32 33 34 35 31 C 0.000000 32 H 9.785043 0.000000 33 H 8.323267 3.300970 0.000000 34 H 9.926250 2.578027 1.778472 0.000000 35 H 8.219047 3.061663 4.289576 4.727717 0.000000 36 H 9.955281 2.501189 4.743113 4.520029 1.775663 37 H 9.049627 2.483865 4.905995 4.855765 1.774300 38 H 8.613751 4.033237 2.566724 3.473950 3.486973 39 H 10.381274 4.310387 4.507694 4.621277 3.491035 40 H 13.895333 4.521078 6.125988 4.662506 6.452582 41 H 12.859453 5.808583 6.569947 6.159441 5.525952 42 H 11.905830 4.726938 3.641034 2.544233 6.711962 43 H 6.626645 5.172323 4.590772 5.263124 5.934273 44 H 11.147555 6.857715 4.779915 5.184219 7.047458 45 H 4.583082 6.842647 5.943530 7.047768 6.647659 46 H 4.597639 5.563058 4.413142 5.916023 3.817499 47 H 2.673705 8.957234 7.720732 9.090642 8.141809 48 H 2.673388 8.041606 6.637230 8.267303 6.066412 36 37 38 39 40 36 H 0.000000 37 H 1.774341 0.000000 38 H 3.983450 4.821909 0.000000 39 H 3.133983 4.672331 2.394605 0.000000 40 H 4.961066 6.180685 6.006823 4.954207 0.000000 41 H 4.505252 6.274433 4.731558 2.501089 4.303193 42 H 6.195803 7.016110 4.496697 5.224838 4.234371 43 H 6.849191 5.674892 6.556677 8.261249 9.376089 44 H 7.091688 8.242647 3.647940 4.459926 6.724308 45 H 7.970156 6.712359 7.409592 9.223245 11.207162 46 H 5.513695 4.974390 4.243023 5.854092 9.416324 47 H 9.700432 8.515540 8.757589 10.637845 13.290392 48 H 7.821896 7.237606 6.324906 7.910475 11.840007 41 42 43 44 45 41 H 0.000000 42 H 5.989740 0.000000 43 H 10.432979 7.587230 0.000000 44 H 5.409187 4.166874 9.274833 0.000000 45 H 11.589705 9.337876 2.281226 10.236697 0.000000 46 H 8.334678 7.935870 4.777594 7.401121 4.298879 47 H 13.105065 11.246654 4.716159 11.429303 2.459446 48 H 10.351900 10.136505 6.332086 8.996057 4.963546 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484789 4.307675 0.000000 Symmetry turned off 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 0.0628034 0.0601875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01064 -24.77621 -24.76541 -19.19567 -14.47496 Alpha occ. eigenvalues -- -14.41158 -14.38017 -14.37875 -14.37419 -10.31558 Alpha occ. eigenvalues -- -10.31186 -10.30013 -10.28987 -10.28787 -10.27048 Alpha occ. eigenvalues -- -10.26761 -10.26478 -10.26398 -10.26336 -10.25485 Alpha occ. eigenvalues -- -10.24968 -10.24305 -10.24247 -10.24163 -10.23770 Alpha occ. eigenvalues -- -10.23459 -10.23404 -10.23290 -10.23056 -10.22740 Alpha occ. eigenvalues -- -10.20289 -8.02706 -5.97347 -5.96983 -5.96720 Alpha occ. eigenvalues -- -1.26100 -1.25335 -1.12155 -1.05889 -0.99986 Alpha occ. eigenvalues -- -0.93908 -0.93375 -0.89946 -0.89844 -0.87642 Alpha occ. eigenvalues -- -0.84583 -0.82799 -0.81778 -0.79039 -0.78395 Alpha occ. eigenvalues -- -0.78260 -0.76342 -0.74636 -0.69004 -0.67420 Alpha occ. eigenvalues -- -0.65658 -0.65520 -0.65317 -0.64185 -0.62252 Alpha occ. eigenvalues -- -0.61527 -0.60353 -0.58143 -0.57422 -0.56153 Alpha occ. eigenvalues -- -0.55626 -0.55191 -0.53399 -0.53134 -0.51255 Alpha occ. eigenvalues -- -0.50884 -0.49806 -0.49135 -0.48778 -0.48042 Alpha occ. eigenvalues -- -0.47783 -0.46926 -0.46227 -0.45913 -0.45326 Alpha occ. eigenvalues -- -0.44905 -0.44681 -0.44470 -0.44249 -0.43607 Alpha occ. eigenvalues -- -0.42578 -0.41623 -0.41347 -0.40318 -0.40152 Alpha occ. eigenvalues -- -0.38824 -0.38614 -0.38190 -0.37802 -0.37432 Alpha occ. eigenvalues -- -0.37220 -0.37077 -0.36865 -0.36448 -0.35750 Alpha occ. eigenvalues -- -0.34703 -0.33813 -0.31571 -0.30882 -0.30453 Alpha occ. eigenvalues -- -0.30117 -0.29362 -0.28719 -0.28275 -0.28132 Alpha occ. eigenvalues -- -0.27301 -0.25923 -0.23850 Alpha virt. eigenvalues -- -0.06606 -0.03114 -0.01719 -0.01553 -0.00678 Alpha virt. eigenvalues -- -0.00324 0.01484 0.03110 0.03639 0.04251 Alpha virt. eigenvalues -- 0.08264 0.08960 0.10216 0.10666 0.10914 Alpha virt. eigenvalues -- 0.12563 0.12984 0.13300 0.13939 0.14594 Alpha virt. eigenvalues -- 0.14976 0.15384 0.15652 0.15853 0.16829 Alpha virt. eigenvalues -- 0.17368 0.17628 0.17635 0.18118 0.18505 Alpha virt. eigenvalues -- 0.18973 0.20017 0.20373 0.20884 0.21324 Alpha virt. eigenvalues -- 0.21831 0.22252 0.22652 0.23660 0.24507 Alpha virt. eigenvalues -- 0.25212 0.25416 0.26148 0.27016 0.27505 Alpha virt. eigenvalues -- 0.29061 0.30201 0.30407 0.30717 0.32389 Alpha virt. eigenvalues -- 0.33073 0.33650 0.34368 0.35486 0.36835 Alpha virt. eigenvalues -- 0.37909 0.38308 0.39092 0.40039 0.40499 Alpha virt. eigenvalues -- 0.43599 0.43767 0.44255 0.45406 0.48381 Alpha virt. eigenvalues -- 0.48854 0.50050 0.50403 0.51045 0.51939 Alpha virt. eigenvalues -- 0.51955 0.52185 0.52550 0.53443 0.54156 Alpha virt. eigenvalues -- 0.54262 0.54584 0.54922 0.55436 0.56308 Alpha virt. eigenvalues -- 0.56698 0.57571 0.57861 0.58450 0.58611 Alpha virt. eigenvalues -- 0.58670 0.59240 0.59570 0.59947 0.60358 Alpha virt. eigenvalues -- 0.61270 0.61425 0.62176 0.62276 0.63391 Alpha virt. eigenvalues -- 0.63814 0.64691 0.65269 0.65697 0.65796 Alpha virt. eigenvalues -- 0.65955 0.66404 0.66622 0.67267 0.67996 Alpha virt. eigenvalues -- 0.68942 0.70193 0.71225 0.72167 0.72824 Alpha virt. eigenvalues -- 0.72939 0.74114 0.74837 0.75021 0.76380 Alpha virt. eigenvalues -- 0.76976 0.77491 0.78455 0.78757 0.79112 Alpha virt. eigenvalues -- 0.79306 0.79886 0.80248 0.80984 0.81339 Alpha virt. eigenvalues -- 0.82103 0.82614 0.82929 0.83202 0.83915 Alpha virt. eigenvalues -- 0.84215 0.84485 0.84829 0.85963 0.86444 Alpha virt. eigenvalues -- 0.87093 0.87227 0.88253 0.88453 0.88751 Alpha virt. eigenvalues -- 0.89008 0.89817 0.90530 0.90642 0.91553 Alpha virt. eigenvalues -- 0.92225 0.93444 0.93844 0.95099 0.95751 Alpha virt. eigenvalues -- 0.95901 0.96926 0.98165 0.98399 0.99002 Alpha virt. eigenvalues -- 0.99975 1.00169 1.00823 1.02070 1.02786 Alpha virt. eigenvalues -- 1.04221 1.04805 1.05490 1.07395 1.09199 Alpha virt. eigenvalues -- 1.09789 1.11779 1.12706 1.13321 1.14074 Alpha virt. eigenvalues -- 1.15309 1.16115 1.16789 1.17167 1.17951 Alpha virt. eigenvalues -- 1.19179 1.19689 1.21234 1.21907 1.22274 Alpha virt. eigenvalues -- 1.23227 1.23606 1.24467 1.25442 1.27252 Alpha virt. eigenvalues -- 1.28076 1.28738 1.29609 1.30933 1.31508 Alpha virt. eigenvalues -- 1.32232 1.32712 1.34401 1.35108 1.36103 Alpha virt. eigenvalues -- 1.36719 1.37024 1.37330 1.37805 1.38192 Alpha virt. eigenvalues -- 1.38410 1.39178 1.39555 1.40176 1.41752 Alpha virt. eigenvalues -- 1.42975 1.43320 1.43420 1.44816 1.45430 Alpha virt. eigenvalues -- 1.46194 1.47682 1.48572 1.49321 1.50239 Alpha virt. eigenvalues -- 1.51550 1.52019 1.52272 1.53432 1.54290 Alpha virt. eigenvalues -- 1.57593 1.59312 1.61218 1.62455 1.63053 Alpha virt. eigenvalues -- 1.64507 1.66113 1.67662 1.68675 1.70512 Alpha virt. eigenvalues -- 1.72121 1.73247 1.74845 1.75078 1.75295 Alpha virt. eigenvalues -- 1.76406 1.77000 1.77279 1.78478 1.79741 Alpha virt. eigenvalues -- 1.80300 1.80651 1.80996 1.81506 1.81822 Alpha virt. eigenvalues -- 1.82440 1.83030 1.84955 1.85762 1.86117 Alpha virt. eigenvalues -- 1.87370 1.88363 1.89187 1.90131 1.91391 Alpha virt. eigenvalues -- 1.91630 1.92337 1.92722 1.93124 1.93252 Alpha virt. eigenvalues -- 1.93471 1.94061 1.95439 1.95879 1.96563 Alpha virt. eigenvalues -- 1.96776 1.97820 1.98063 1.98921 2.00344 Alpha virt. eigenvalues -- 2.00890 2.01181 2.02806 2.03971 2.05156 Alpha virt. eigenvalues -- 2.05309 2.06218 2.06464 2.06817 2.08336 Alpha virt. eigenvalues -- 2.08815 2.09736 2.10732 2.11305 2.12181 Alpha virt. eigenvalues -- 2.12430 2.13012 2.14885 2.15435 2.16094 Alpha virt. eigenvalues -- 2.18097 2.18890 2.20726 2.21950 2.22880 Alpha virt. 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-0.005753 0.000000 -0.010102 -0.010864 -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 0.005915 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363992 -0.000000 0.004591 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005575 0.000000 -0.034144 -0.040790 0.002606 0.002836 25 C 0.000000 0.404208 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002407 -0.000000 0.374473 0.004520 -0.027359 0.000444 27 C -0.000180 0.000000 0.004511 0.375849 0.000513 -0.027769 28 C 0.000072 -0.000000 -0.031995 0.000410 0.379942 0.003818 29 C 0.000002 -0.000000 0.000477 -0.034020 0.003740 0.380657 30 C 0.000000 0.000000 0.003382 0.003617 -0.039380 -0.040285 31 C 0.000000 0.000000 -0.000196 -0.000182 -0.005265 -0.005419 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000023 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 0.000172 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 0.461507 -0.000000 0.002100 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495927 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002100 -0.000000 0.530281 -0.000127 -0.004141 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521392 0.000014 -0.004192 47 H -0.000001 0.000000 -0.004141 0.000014 0.515385 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004192 -0.000127 0.517068 Mulliken charges: 1 1 S 0.309178 2 F -0.300866 3 F -0.298564 4 O -0.580503 5 N -0.281645 6 N -0.464938 7 N -0.327733 8 N -0.515968 9 N -0.541235 10 C 0.216773 11 C -0.151072 12 C -0.119931 13 C -0.012490 14 C -0.382480 15 C 0.036589 16 C 0.340760 17 C -0.151065 18 C 0.252990 19 C -0.240842 20 C -0.191914 21 C 0.273096 22 C -0.391321 23 C 0.360635 24 C 0.054324 25 C 0.208138 26 C -0.157376 27 C -0.147466 28 C -0.117830 29 C -0.112082 30 C 0.037455 31 C 0.280796 32 H 0.165464 33 H 0.198669 34 H 0.186256 35 H 0.160989 36 H 0.144739 37 H 0.146230 38 H 0.349535 39 H 0.162607 40 H 0.180779 41 H 0.167059 42 H 0.200348 43 H 0.204063 44 H 0.176058 45 H 0.160905 46 H 0.166612 47 H 0.173695 48 H 0.172582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309178 2 F -0.300866 3 F -0.298564 4 O -0.230969 5 N -0.281645 6 N -0.464938 7 N -0.327733 8 N -0.515968 9 N -0.541235 10 C 0.216773 11 C 0.014391 12 C 0.264994 13 C -0.012490 14 C 0.069477 15 C 0.036589 16 C 0.340760 17 C 0.011543 18 C 0.252990 19 C -0.060063 20 C -0.024855 21 C 0.473444 22 C -0.187258 23 C 0.360635 24 C 0.054324 25 C 0.384196 26 C 0.003529 27 C 0.019146 28 C 0.055865 29 C 0.060500 30 C 0.037455 31 C 0.280796 Electronic spatial extent (au): = 17231.5903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2789 Y= -3.2325 Z= 5.6134 Tot= 8.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.0448 YY= -189.2240 ZZ= -165.0308 XY= -4.0960 XZ= 26.8187 YZ= -6.0321 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9449 YY= 12.8759 ZZ= 37.0691 XY= -4.0960 XZ= 26.8187 YZ= -6.0321 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -606.9397 YYY= 14.9870 ZZZ= -35.1019 XYY= 8.6435 XXY= -146.6887 XXZ= 238.8478 XZZ= -33.1397 YZZ= 15.3510 YYZ= -33.7692 XYZ= 23.3325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25476.1988 YYYY= -2720.8418 ZZZZ= -1968.5678 XXXY= -547.3515 XXXZ= 1765.7820 YYYX= 416.7303 YYYZ= 80.0459 ZZZX= 81.9088 ZZZY= 159.2981 XXYY= -3826.3214 XXZZ= -3410.5358 YYZZ= -782.0137 XXYZ= 91.6028 YYXZ= 60.8717 ZZXY= -22.3605 N-N= 3.111115719267D+03 E-N=-1.042235851588D+04 KE= 1.781275500841D+03 ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jun 6 15:06:47 2023. Job cpu time: 1 days 17 hours 16 minutes 10.1 seconds. Elapsed time: 0 days 10 hours 19 minutes 55.2 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1